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Title: Materials Data on Ca2V2(SeO5)3 by Materials Project

Abstract

Ca2V2Se3O13O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Ca2V2Se3O13 framework. In the Ca2V2Se3O13 framework, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.72 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.27 Å. There are two inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. In the second Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.77 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Se+5.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degreesmore » geometry to one V5+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V5+, and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1201356
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca2V2(SeO5)3; Ca-O-Se-V
OSTI Identifier:
1717048
DOI:
https://doi.org/10.17188/1717048

Citation Formats

The Materials Project. Materials Data on Ca2V2(SeO5)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1717048.
The Materials Project. Materials Data on Ca2V2(SeO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1717048
The Materials Project. 2019. "Materials Data on Ca2V2(SeO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1717048. https://www.osti.gov/servlets/purl/1717048. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1717048,
title = {Materials Data on Ca2V2(SeO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2V2Se3O13O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Ca2V2Se3O13 framework. In the Ca2V2Se3O13 framework, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.72 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.27 Å. There are two inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. In the second Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.77 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Se+5.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V5+, and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.},
doi = {10.17188/1717048},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}