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Title: Materials Data on Ca5V3O12 by Materials Project

Abstract

Ca5V3O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.70 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with three VO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, and edges with two VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. There are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.77–1.79 Å. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that sharemore » corners with two equivalent CaO7 pentagonal bipyramids and edges with two equivalent CaO7 pentagonal bipyramids. There is one shorter (1.72 Å) and three longer (1.75 Å) V–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one V+4.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V+4.67+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V+4.67+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one V+4.67+ atom to form edge-sharing OCa3V tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one V+4.67+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V+4.67+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214210
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; Ca5V3O12; Ca-O-V
OSTI Identifier:
1738325
DOI:
https://doi.org/10.17188/1738325

Citation Formats

The Materials Project. Materials Data on Ca5V3O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738325.
The Materials Project. Materials Data on Ca5V3O12 by Materials Project. United States. doi:https://doi.org/10.17188/1738325
The Materials Project. 2020. "Materials Data on Ca5V3O12 by Materials Project". United States. doi:https://doi.org/10.17188/1738325. https://www.osti.gov/servlets/purl/1738325. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738325,
title = {Materials Data on Ca5V3O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5V3O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.70 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with three VO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, and edges with two VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. There are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.77–1.79 Å. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and edges with two equivalent CaO7 pentagonal bipyramids. There is one shorter (1.72 Å) and three longer (1.75 Å) V–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one V+4.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V+4.67+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V+4.67+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one V+4.67+ atom to form edge-sharing OCa3V tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one V+4.67+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V+4.67+ atom.},
doi = {10.17188/1738325},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}