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Title: Materials Data on CaMgVO5 by Materials Project

Abstract

CaMgVO5 is Esseneite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.69 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.15 Å. V is bonded to four O atoms to form VO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are five inequivalent O sites. In the first O site, O is bonded to one Ca, two equivalent Mg, and one V atom to form distorted corner-sharing OCaMg2V trigonal pyramids. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two equivalent Mg atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one V atom. In the fourth O site, O is bonded in amore » 1-coordinate geometry to two equivalent Ca and one V atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one V atom.« less

Publication Date:
Other Number(s):
mp-1214024
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; CaMgVO5; Ca-Mg-O-V
OSTI Identifier:
1746734
DOI:
https://doi.org/10.17188/1746734

Citation Formats

The Materials Project. Materials Data on CaMgVO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746734.
The Materials Project. Materials Data on CaMgVO5 by Materials Project. United States. doi:https://doi.org/10.17188/1746734
The Materials Project. 2020. "Materials Data on CaMgVO5 by Materials Project". United States. doi:https://doi.org/10.17188/1746734. https://www.osti.gov/servlets/purl/1746734. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746734,
title = {Materials Data on CaMgVO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMgVO5 is Esseneite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.69 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.15 Å. V is bonded to four O atoms to form VO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are five inequivalent O sites. In the first O site, O is bonded to one Ca, two equivalent Mg, and one V atom to form distorted corner-sharing OCaMg2V trigonal pyramids. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two equivalent Mg atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one V atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one V atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one V atom.},
doi = {10.17188/1746734},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}