The crystal structure of Na(NH4)Mo3O10•H2O

被引：3

作者：

Reid, Joel W. ^{[1
]}

Kaduk, James A. ^{[2
]}

Olson, Jeremy A. ^{[3
]}

机构：

[1] Canadian Light Source, 44 Innovation Blvd, Saskatoon, SK S7N 2V3, Canada

[2] IIT, 3101 S Dearborn St, Chicago, IL 60616 USA

[3] Canadian Isotope Innovations Corp, 232-111 Res Dr, Saskatoon, SK S7N 3R2, Canada

来源：

POWDER DIFFRACTION | 2017年 / 32卷 / 02期

基金：

加拿大自然科学与工程研究理事会; 加拿大健康研究院;

关键词：

ammonium sodium trimolybdate hydrate; powder diffraction; structure solution; density functional theory; MOLYBDENUM; OXIDE;

D O I：

10.1017/S0885715617000380

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The crystal structure of Na(NH4)Mo3O10<bold>H</bold>2O has been solved by parallel tempering using the FOX software package with synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded orthorhombic lattice parameters of a = 13.549 82(10), b = 7.618 50(6), and c = 9.302 74(7) angstrom (Z = 4, space group Pnma). The structure is composed of molybdate chains running parallel to the b-axis. The Rietveld refinement results were compared with density functional theory calculations performed with CRYSTAL14, and show excellent agreement with the calculated structure. (C) 2017 International Centre for Diffraction Data.

引用

页码：140 / 147

页数：8

共 39 条

[1] Molybdenum stable isotopes: Observations, interpretations and directions [J].

Anbar, AD .

GEOCHEMISTRY OF NON-TRADITIONAL STABLE ISOTOPES, 2004, 55 :429-454

[2]

[Anonymous], 1994, CHEM NATURE MOLYBDEN

[3]

[Anonymous], MOLYBDENUM OUTLINE I

[4]

[Anonymous], 2015, PDF 4 2015 DATABASE

[5]

[Anonymous], 4638042 EBSO KAB NAT

[6] Evolution of Tc-99m in diagnostic radiopharmaceuticals [J].

Banerjee, S ;

Pillai, MRA ;

Ramamoorthy, N .

SEMINARS IN NUCLEAR MEDICINE, 2001, 31 (04) :260-277

[7] Powder pattern indexing with the dichotomy method [J].

Boultif, A ;

Louër, D .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :724-731

[8]

Brown I.D., 2002, CHEM BOND INORGANIC, DOI DOI 10.1093/ACPROF:OSO/9780198742951.001.0001

[9]

Chippindale A.M., 1994, MOLYBDENUM, V19, P146

[10] An ab initio Hartree-Fock study of alpha-MoO3 [J].

Cora, F ;

Patel, A ;

Harrison, NM ;

Roetti, C ;

Catlow, CRA .

JOURNAL OF MATERIALS CHEMISTRY, 1997, 7 (06) :959-967

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