Ab initio structure analysis of VO(HPO4)

被引：5

作者：

Wilde, L ^{[1
]}

Trommer, J ^{[1
]}

Steinike, U ^{[1
]}

Worzala, H ^{[1
]}

Wolf, GU ^{[1
]}

机构：

[1] Berlin Adlershof EV, Inst Angew Chem, D-12484 Berlin, Germany

来源：

EPDIC 5, PTS 1 AND 2 | 1998年 / 278-2卷

关键词：

vanadiumphosphates; structure determination;

D O I：

10.4028/www.scientific.net/MSF.278-281.704

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structure of VO(HPO4) has been determined nb initio by X-ray powder diffraction, The data set was recorded with conventional CuK alpha(1)-radiation in Debye-Scherrer geometry. VO(HPO4) crystallizes in the orthorhombic space group Pnma with a = 7.4404(2) Angstrom, b = 6.4001(1) Angstrom, c = 7.0879(1) Angstrom. The structure was solved, using the Direct methods option of SHELXS-86 and subsequently refined with the Rietveld program PROFIL downto R-I = 8.9 % and R-wp = 8.6%. The title compound Is isostructural with beta-VOPO4. VO(HPO4) is build up of [VO5](infinity) chains of distorted VO6 octahedra with V-O distances, ranging from 1.589 Angstrom to 2.344 Angstrom. These chains are interconnected by PO4(H) groups, with every PO4(H) group being connected Lo three chains of VO6 octahedra. The position of the hydrogen atom could not be located.

引用

页码：704 / 707

页数：4

共 15 条

[1] OXOVANADIUM(IV) HYDROGEN PHOSPHATE HYDRATES - A TIME-RESOLVED NEUTRON POWDER DIFFRACTION STUDY [J].

AMOROS, P ;

IBANEZ, R ;

BELTRAN, A ;

BELTRAN, D ;

FUERTES, A ;

GOMEZROMERO, P ;

HERNANDEZ, E ;

RODRIGUEZCARVAJAL, J .

CHEMISTRY OF MATERIALS, 1991, 3 (03) :407-413

[2] ON THE TOPOTACTIC DEHYDRATION OF VOHPO4.0.5H2O INTO VANADYL PYROPHOSPHATE [J].

BORDES, E ;

COURTINE, P ;

JOHNSON, JW .

JOURNAL OF SOLID STATE CHEMISTRY, 1984, 55 (03) :270-279

[3]

CENTI G, 1993, CATAL TODAY, V16

[4]

COCKROFT J, 1994, PROFIL RIETVELD PROG

[5]

FREIBERG J, 1989, THESIS BERLIN GERMAN

[6] CRYSTAL-STRUCTURE OF BETA-VPO5 [J].

GOPAL, R ;

CALVO, C .

JOURNAL OF SOLID STATE CHEMISTRY, 1972, 5 (03) :432-&

[7] ABINITIO STRUCTURE DETERMINATION OF LISBWO6 BY X-RAY-POWDER DIFFRACTION [J].

LE BAIL, A ;

DUROY, H ;

FOURQUET, JL .

MATERIALS RESEARCH BULLETIN, 1988, 23 (03) :447-452

[8] CRYSTAL-STRUCTURE OF BETA-VO(HPO4).2H2O SOLVED FROM X-RAY-POWDER DIFFRACTION [J].

LEBAIL, A ;

FEREY, G ;

AMOROS, P ;

BELTRANPORTER, D ;

VILLENEUVE, G .

JOURNAL OF SOLID STATE CHEMISTRY, 1989, 79 (01) :169-176

[9]

LEBAIL A, 1989, EUR J SOL STATE INOR, V26, P419

[10] VANADYL HYDROGENPHOSPHATE HYDRATES - VO(HPO4).4H2O AND VO(HPO4).0.5H2O [J].

LEONOWICZ, ME ;

JOHNSON, JW ;

BRODY, JF ;

SHANNON, HF ;

NEWSAM, JM .

JOURNAL OF SOLID STATE CHEMISTRY, 1985, 56 (03) :370-378

← 1 2 →