Franconite, NaNb2O5(OH)·3H2O: structure determination and the role of H bonding, with comments on the crystal chemistry of franconite-related minerals

2014 ◽  
Vol 78 (3) ◽  
pp. 591-607 ◽  
Author(s):  
M. M. M. Haring ◽  
A. M. McDonald
Keyword(s):  
Crystal Structure ◽  
Ion Exchange ◽  
Molecular Sieves ◽  
Chemical Analyses ◽  
X Ray Diffraction ◽  
Synthetic Compounds ◽  
X Ray ◽  
Distorted Octahedral ◽  
Diffraction Patterns

AbstractThe crystal structure of franconite, NaNb2O5(OH)·3H2O, has been characterized by single-crystal X-ray diffraction using material from Mont Saint-Hilaire, Québec, Canada. Results givea= 10.119(2),b= 6.436(1),c= 12.682(2) Å and β = 99.91(3)° and confirm the correct space group asP21/c. The crystal structure, refined toR= 4.63% andwR2=11.95%, contains oneNasite, two distorted octahedralNbsites and nineOsites. It consists of clusters of four edge-sharing Nb(O,OH)6octahedra, linked through shared corners to adjacent clusters, forming layers of Nb(O,OH)6octahedra. These alternate along [100] with layers composed of NaO(H2O)4polyhedra, the two being linked together by well defined H bonding. The predominance of H bonding, essential to the mineral, results in a perfect {100} cleavage. Chemical analyses (n= 7) of four crystals give the empirical formula (Na0.73Ca0.13☐0.14)∑=1.00(Nb1.96Ti0.02Si0.02Al0.01)∑=2.01O5(OH)·3H2O (based on nine oxygens) or ideally NaNb2O5(OH)·3H2O. Franconite is crystallo-chemically related to SOMS [Sandia Octahedral Molecular Sieves; Na2Nb2−xMxO6−x(OH)x·H2O with M = Ti, Zr, Hf], a group of synthetic compounds with strong ion-exchange capabilities. Both hochelagaite (CaNb4O11·nH2O) and ternovite (MgNb4O11·nH2O) have X-ray powder diffraction patterns and cation ratios similar to those of franconite indicating that these minerals probably have similar structures.

scholarly journals Deep learning for visualization and novelty detection in large X-ray diffraction datasets

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Lars Banko ◽  
Phillip M. Maffettone ◽  
Dennis Naujoks ◽  
Daniel Olds ◽  
Alfred Ludwig
Keyword(s):  
Thin Film ◽  
Crystal Structure ◽  
Artificial Intelligence ◽  
Deep Learning ◽  
Novelty Detection ◽  
Structural Similarity ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Patterns ◽  
Post Hoc

AbstractWe apply variational autoencoders (VAE) to X-ray diffraction (XRD) data analysis on both simulated and experimental thin-film data. We show that crystal structure representations learned by a VAE reveal latent information, such as the structural similarity of textured diffraction patterns. While other artificial intelligence (AI) agents are effective at classifying XRD data into known phases, a similarly conditioned VAE is uniquely effective at knowing what it doesn’t know: it can rapidly identify data outside the distribution it was trained on, such as novel phases and mixtures. These capabilities demonstrate that a VAE is a valuable AI agent for aiding materials discovery and understanding XRD measurements both ‘on-the-fly’ and during post hoc analysis.

The first proof of protonated anion tetrahedra in the tsumcorite-type compounds

2004 ◽  
Vol 68 (5) ◽  
pp. 757-767 ◽  
Author(s):  
T. Mihajlović ◽  
H. Effenberger
Keyword(s):  
Crystal Structure ◽  
Hydrothermal Synthesis ◽  
Single Crystal ◽  
Diffraction Data ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
Synthetic Compounds ◽  
X Ray

AbstractHydrothermal synthesis produced the new compound SrCo2(AsO4)(AsO3OH)(OH)(H2O). The compound belongs to the tsumcorite group (natural and synthetic compounds with the general formula M(1)M(2)2(XO4)2(H2O,OH)2; M(1)1+,2+,3+ = Na, K, Rb, Ag, NH4, Ca, Pb, Bi, Tl; M(2)2+,3+ = Al, Mn3+, Fe3+, Co, Ni, Cu, Zn; and X5+,6+ = P, As, V, S, Se, Mo). It represents (1) the first Sr member, (2) the until now unknown [7]-coordination for the M(1) position, (3) the first proof of (partially) protonated arsenate groups in this group of compounds, and (4) a new structure variant.The crystal structure of the title compound was determined using single-crystal X-ray diffraction data. The compound is monoclinic, space group P21/a, with a = 9.139(2), b = 12.829(3), c = 7.522(2) Å, β = 114.33(3)°, V = 803.6(3) Å3, Z = 4 [wR2 = 0.065 for 3530 unique reflections]. The hydrogen atoms were located experimentally.

Effects of dietary alteration of bicarbonate and magnesium on rat bone

1986 ◽  
Vol 250 (2) ◽  
pp. F302-F307 ◽  
Author(s):  
J. M. Burnell ◽  
C. Liu ◽  
A. G. Miller ◽  
E. Teubner
Keyword(s):  
Crystal Structure ◽  
Bone Formation ◽  
X Ray Diffraction ◽  
X Ray ◽  
Growing Rats ◽  
Final Composition ◽  
Rat Bone

To study the effects of bicarbonate and magnesium on bone, mild acidosis and/or hypermagnesemia were produced in growing rats by feeding ammonium chloride and/or magnesium sulfate. Bone composition, quantitative histomorphometry, and mineral x-ray diffraction (XRD) characteristics were measured after 6 wk of treatment. The results demonstrated that both acidosis (decreased HCO3) and hypermagnesemia inhibited periosteal bone formation, and, when combined, results were summative; and the previously observed in vitro role of HCO3- and Mg2+ as inhibitors of crystal growth were confirmed in vivo. XRD measurements demonstrated that decreased plasma HCO3 resulted in larger crystals and increased Mg resulted in smaller crystals. However, the combined XRD effects of acidosis and hypermagnesemia resembled acidosis alone. It is postulated that the final composition and crystal structure of bone are strongly influenced by HCO3- and Mg2+, and the effects are mediated by the combined influence on both osteoblastic bone formation and the growth of hydroxyapatite.

Darstellung von Mononitropentahydrohexaborat(2-) und Kristallstruktur von M2[B6H5(NO2)], M = K, Cs / Preparation of Mononitropentahydrohexaborate(2—) and Crystal Structure of M2[B6H5(NO2)], M = K, Cs

1993 ◽  
Vol 48 (12) ◽  
pp. 1727-1731 ◽  
Author(s):  
A. Franken ◽  
W. Preetz ◽  
M. Rath ◽  
K.-F. Hesse
Keyword(s):  
Crystal Structure ◽  
Ion Exchange ◽  
Ion Exchange Chromatography ◽  
Exchange Chromatography ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Dichloromethane Solution ◽  
Space Group ◽  
X Ray ◽  
Diethylaminoethyl Cellulose

By electrochemical oxidation of [B6H6]2- in the presence of nitrite ions and the base DBU in dichloromethane solution mononitropentahydrohexaborate [B6H5(NO2)]2- ions are formed and can be isolated by ion exchange chromatography on diethylaminoethyl cellulose. The crystal structures of the K and Cs salt were determined from single crystal X-ray diffraction analyses. K2[B6H5(NO2)] is monoclinic, space group P21/m with a = 5.953(1), b = 8.059(4), c = 8.906(1) Å, β = 109.553(9)°; Cs2[B6H5(NO2)] is monoclinic, space group P21/a with a = 9.438(6), b = 9.644(7), c = 11.138(9) Å, β = 101.44(9)°. The B6 octahedron is compressed in the direction of the B—NO2 bond by about 5%, with bond lengths between 1.67 and 1.77 A.

CRYSTAL STRUCTURE OF ZIRCONIUM TRICHLORIDE

1964 ◽  
Vol 42 (10) ◽  
pp. 1886-1889 ◽  
Author(s):  
B. Swaroop ◽  
S. N. Flengas
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Main Cell ◽  
Diffraction Patterns

The crystal structure of zirconium trichloride was determined from X-ray diffraction patterns. Zirconium trichloride belongs to the [Formula: see text]space group. The dimensions of the main cell at room temperature are: a = 5.961 ± 0.005 Å and c = 9.669 ± 0.005 Å.The density of zirconium trichloride was measured and gave the value of 2.281 ± 0.075 g/cm3 while, from the X-ray calculations, the value was found to be 2.205 g/cm3.

The crystal structure of gatehouseite

2011 ◽  
Vol 75 (6) ◽  
pp. 2823-2832
Author(s):  
P. Elliott ◽  
A. Pring
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Direct Methods ◽  
Chemical Analyses ◽  
X Ray Diffraction ◽  
X Ray ◽  
Manganese Phosphate ◽  
Phosphate Mineral ◽  
Unit Formula

AbstractThe crystal structure of the manganese phosphate mineral gatehouseite, ideally Mn52+(PO4)2(OH)4, space group P212121, a = 17.9733(18), b = 5.6916(11), c = 9.130(4) Å, V= 933.9(4) Å3, Z = 4, has been solved by direct methods and refined from single-crystal X-ray diffraction data (T = 293 K) to an R index of 3.76%. Gatehouseite is isostructural with arsenoclasite and with synthetic Mn52+(PO4)2(OH)4. The structure contains five octahedrally coordinated Mn sites, occupied by Mn plus very minor Mg with observed <Mn—O> distances from 2.163 to 2.239 Å. Two tetrahedrally coordinated P sites, occupied by P, Si and As, have <P—O> distances of 1.559 and 1.558 Å. The structure comprises two types of building unit. A strip of edge-sharing Mn(O,OH)6 octahedra, alternately one and two octahedra wide, extends along [010]. Chains of edge- and corner-shared Mn(O,OH)6 octahedra coupled by PO4 tetrahedra extend along [010]. By sharing octahedron and tetrahedron corners, these two units form a dense three-dimensional framework, which is further strengthened by weak hydrogen bonding. Chemical analyses by electron microprobe gave a unit formula of (Mn4.99Mg0.02)Σ5.01(P1.76Si0.07(As0.07)Σ2.03O8(OH)3.97.

Structural and phase equilibria studies in the system Pt-Fe-Cu and the occurrence of tulameenite (Pt2FeCu)

1985 ◽  
Vol 49 (353) ◽  
pp. 547-554 ◽  
Author(s):  
M. Shahmiri ◽  
S. Murphy ◽  
D. J. Vaughan
Keyword(s):  
Crystal Structure ◽  
Solid Solution ◽  
Critical Temperature ◽  
Grain Boundary ◽  
Phase Region ◽  
X Ray Diffraction ◽  
Two Phase ◽  
Slow Cooling ◽  
X Ray ◽  
Diffraction Patterns

AbstractThe crystal structure and compositional limits of the ternary compound Pt2FeCu (tulameenite), formed either by quenching from above the critical temperature of 1178°C or by slow cooling, have been investigated using X-ray diffraction, transmission electron microscopy, differential thermal analysis and electron probe microanalysis.The crystal structure of Pt2FeCu, established using electron density maps constructed from the measured and calculated intensities of X-ray diffraction patterns of powdered specimens, has the (000) and (½½0) lattice sites occupied by Pt atoms and the (½0½) and (0½½) sites occupied by either Cu or Fe atoms in a random manner. The resulting face-centred tetragonal structure undergoes a disordering transformation at the critical temperature to a postulated non-quenchable face-centred cubic structure. Stresses on quenching, arising from the ordering reaction, are relieved by twinning along {101} planes or by recrystallization along with deformation twinning; always involving grain boundary fracturing.Phase relations in the system Pt-Fe-Cu have been investigated through the construction of isothermal sections at 1000 and 600°C. At 1000°C there is an extensive single phase region of solid solution around Pt2FeCu and extending to the binary composition PtFe. At 600°C the composition Pt2FeCu lies just outside this now reduced area of solid solution in a two-phase field. Comparison of the experimental results with data for tulameenite suggests that some observed compositions may be metastably preserved. The occurrence of fine veinlets of silicate or other gangue minerals in tulameenite is suggested to result from grain boundary fracturing on cooling below the critical temperature of 1178°C and to be evidence of a magmatic origin.

The X-Ray Powder Diffraction Patterns and Crystal Structure for Al2M3Y(M=Cu, Ni)

2014 ◽  
Vol 950 ◽  
pp. 48-52
Author(s):  
De Gui Li ◽  
Ming Qin ◽  
Liu Qing Liang ◽  
Zhao Lu ◽  
Shu Hui Liu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Hexagonal Structure ◽  
Argon Atmosphere ◽  
X Ray Diffraction ◽  
High Quality ◽  
X Ray ◽  
Arc Melting ◽  
Diffraction Patterns

The Al2M3Y(M=Cu, Ni) compound was synthesized by arc melting under argon atmosphere. The high-quality powder X-ray diffraction data of Al2M3Y have been presented. The refinement of the X-ray diffraction patterns for the Al2M3Y compound show that the Al2M3Y has hexagonal structure, space groupP6/mmm(No.191), with a = b = 5.1618(2) Å, c = 4.1434(1) Å,V= 95.6 Å3,Z= 1,ڑx= 5.7922 g/cm3,F30= 155.5(0.0057, 34), RIR = 2.31 for Al2Cu3Y, and with a = b = 5.0399(1) Å, c = 4.0726(1) Å,V= 89.59 Å3,Z= 1,ڑx= 5.9118 g/cm3,F30= 135.7(0.0072, 30), RIR = 2.54 for Al2Ni3Y.

scholarly journals Spectroscopic and Crystal-Chemical Features of Sodalite-Group Minerals from Gem Lazurite Deposits

Minerals ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1042
Author(s):  
Nikita V. Chukanov ◽  
Anatoly N. Sapozhnikov ◽  
Roman Yu. Shendrik ◽  
Marina F. Vigasina ◽  
Ralf Steudel
Keyword(s):  
Chemical Analyses ◽  
X Ray Diffraction ◽  
Visible Spectroscopy ◽  
X Ray ◽  
Spin Resonance ◽  
Incommensurate Modulation ◽  
Wet Chemical ◽  
Uv Visible ◽  
Diffraction Patterns ◽  
Subordinate Role

Five samples of differently colored sodalite-group minerals from gem lazurite deposits were studied by means of electron microprobe and wet chemical analyses, infrared, Raman, electron spin resonance (ESR) and UV-Visible spectroscopy, and X-ray diffraction. Various extra-framework components (SO42−, S2− and Cl− anions, S3•−, S2•− and SO3•− radical anions, H2O, CO2, COS, cis- as well as trans- or gauche-S4 neutral molecules have been identified. It is shown that S3•− and S4 are the main blue and purple chromophores, respectively, whereas the S2•− yellow chromophore and SO3•− blue chromophore play a subordinate role. X-ray diffraction patterns of all samples of sodalite-group minerals from lazurite deposits studied in this work contain superstructure reflections which indicate different kinds of incommensurate modulation of the structures.

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