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Title: Materials Data on V2Cd4(TeO5)3 by Materials Project

Abstract

V2Cd4(TeO5)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.72–1.86 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.60 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.56 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.49 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share amore » cornercorner with one VO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.22–2.50 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.50 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. In the third Te4+ site, Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded to three Cd2+ and one Te4+ atom to form distorted edge-sharing OCd3Te trigonal pyramids. In the seventh O2- site, O2- is bonded to three Cd2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCd3Te tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Cd2+ atom. In the tenth O2- site, O2- is bonded to three Cd2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCd3Te tetrahedra. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Cd2+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one Cd2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te4+ atom.« less

Publication Date:
Other Number(s):
mp-578817
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; V2Cd4(TeO5)3; Cd-O-Te-V
OSTI Identifier:
1276646
DOI:
10.17188/1276646

Citation Formats

The Materials Project. Materials Data on V2Cd4(TeO5)3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1276646.
The Materials Project. Materials Data on V2Cd4(TeO5)3 by Materials Project. United States. doi:10.17188/1276646.
The Materials Project. 2017. "Materials Data on V2Cd4(TeO5)3 by Materials Project". United States. doi:10.17188/1276646. https://www.osti.gov/servlets/purl/1276646. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1276646,
title = {Materials Data on V2Cd4(TeO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {V2Cd4(TeO5)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.72–1.86 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.60 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.56 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.49 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share a cornercorner with one VO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.22–2.50 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.50 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. In the third Te4+ site, Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded to three Cd2+ and one Te4+ atom to form distorted edge-sharing OCd3Te trigonal pyramids. In the seventh O2- site, O2- is bonded to three Cd2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCd3Te tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Cd2+ atom. In the tenth O2- site, O2- is bonded to three Cd2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCd3Te tetrahedra. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Cd2+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one Cd2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te4+ atom.},
doi = {10.17188/1276646},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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