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Title: Materials Data on V2Cd(PO5)2 by Materials Project

Abstract

V2Cd(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–2.21 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.37 Å. Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.34 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bondmore » length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Cd2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-19510
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; V2Cd(PO5)2; Cd-O-P-V
OSTI Identifier:
1194657
DOI:
https://doi.org/10.17188/1194657

Citation Formats

The Materials Project. Materials Data on V2Cd(PO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194657.
The Materials Project. Materials Data on V2Cd(PO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1194657
The Materials Project. 2020. "Materials Data on V2Cd(PO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1194657. https://www.osti.gov/servlets/purl/1194657. Pub date:Fri Apr 24 00:00:00 EDT 2020
@article{osti_1194657,
title = {Materials Data on V2Cd(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {V2Cd(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–2.21 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.37 Å. Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.34 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Cd2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom.},
doi = {10.17188/1194657},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}