Structure of α-NaCaAlF6 determined ab initio from conventional powder diffraction data

被引：8

作者：

Le Bail, A ^{[1
]}

Hemon-Ribaud, A ^{[1
]}

Courbion, G ^{[1
]}

机构：

[1] Univ Maine, Fac Sci, Lab Fluorures, CNRS,ESA 6010, F-72085 Le Mans 9, France

来源：

EUROPEAN JOURNAL OF SOLID STATE AND INORGANIC CHEMISTRY | 1998年 / 35卷 / 03期

关键词：

D O I：

10.1016/S0992-4361(98)80007-6

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

alpha-NaCaAlF6 is prepared by solid state reaction as poor quality crystals. The structure is determined ab initio from conventional X-ray powder data. The cell is monoclinic, space group P2(1)/c, Z = 8, with a = 8.7423(3) Angstrom, b = 5.1927(2) Angstrom, c = 20.3514(9) Angstrom, and beta = 91.499(2)degrees The final Rietveld refinement leads to Rp = 10.6 % and R-B = 5.2 %. The structure is built up from isolated AlF6 octahedra, interconnected by CaF7 polyhedra sandwiched between layers of NaF8 and NaF7 polyhedra extending in the be plane.

引用

页码：265 / 272

页数：8

共 50 条

[31] Ab initio structure determination of Li2MnO3 from X-ray powder diffraction data
Massarotti, V
Bini, M
Capsoni, D
Altomare, A
Moliterni, AGG
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1997, 30 : 123 - 127
[32] Ab initio structure determination of a peptide β-turn from powder X-ray diffraction data (pg 1460, 2001)
Tedesco, E
Harris, KDM
Johnston, RL
Turner, GW
Raja, KMP
Balaram, P
CHEMICAL COMMUNICATIONS, 2001, (19) : 2034 - 2034
[33] AB INITIO STRUCTURE DETERMINATION OF A Cu(II)-SCHIFF BASE COMPLEX FROM X-RAY POWDER DIFFRACTION DATA
Banerjee, S.
Mukherjee, A. K.
Neumann, M. A.
Louer, D.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2002, 58 : C264 - C264
[34] Ab initio structure determination of a new compound, β-SrGaBO4, from powder X-ray diffraction data
Yang, Z
Liang, JK
Chen, XL
Chen, JR
JOURNAL OF SOLID STATE CHEMISTRY, 2002, 165 (01) : 119 - 124
[35] Ab initio structure determination via powder X-ray diffraction
Digamber G. Porob
T. N. Guru Row
Journal of Chemical Sciences, 2001, 113 (5-6) : 435 - 444
[36] STRUCTURE SOLUTION AND REFINEMENT OF VARIOUS MINERALS BY AB INITIO POWDER DIFFRACTION METHODS
Wallwork, K. S.
Pring, A.
Taylor, M. R.
Hunter, B. A.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2002, 58 : C267 - C267
[37] Ab initio structure determination via powder X-ray diffraction
Porob, DG
Row, TNG
PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES, 2001, 113 (5-6): : 435 - 444
[38] Synthesis and crystal structure of α-Ba2ZrF8 and Pb2ZrF8 determined ab initio from synchrotron and neutron powder diffraction data
Le Bail, A
Laval, JP
EUROPEAN JOURNAL OF SOLID STATE AND INORGANIC CHEMISTRY, 1998, 35 (4-5): : 357 - 372
[39] SYNTHESIS AND CRYSTAL-STRUCTURE OF LI8BI2PDO10 DETERMINED AB-INITIO FROM X-RAY-POWDER DIFFRACTION DATA
LALIGANT, Y
LEBAIL, A
EUROPEAN JOURNAL OF SOLID STATE AND INORGANIC CHEMISTRY, 1993, 30 (06): : 689 - 698
[40] Structure of zeolitic K2TiSi3O9 center dot H2O determined ab initio from powder diffraction data
Dadachov, MS
LeBail, A
EUROPEAN JOURNAL OF SOLID STATE AND INORGANIC CHEMISTRY, 1997, 34 (04): : 381 - 390

← 1 2 3 4 5 →