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Title: Materials Data on MgV8O24 by Materials Project

Abstract

MgV8O24 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are four shorter (2.05 Å) and two longer (2.12 Å) Mg–O bond lengths. There are four inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.14 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 1.64–1.84 Å. In the third V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.60–2.51 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.00 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom.more » In the second O site, O is bonded in a linear geometry to one Mg and one V atom. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventh O site, O is bonded in a single-bond geometry to one V atom. In the eighth O site, O is bonded in a 3-coordinate geometry to three V atoms. In the ninth O site, O is bonded in a single-bond geometry to one V atom. In the tenth O site, O is bonded in a 2-coordinate geometry to three V atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two V atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1211086
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; MgV8O24; Mg-O-V
OSTI Identifier:
1689032
DOI:
https://doi.org/10.17188/1689032

Citation Formats

The Materials Project. Materials Data on MgV8O24 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689032.
The Materials Project. Materials Data on MgV8O24 by Materials Project. United States. doi:https://doi.org/10.17188/1689032
The Materials Project. 2019. "Materials Data on MgV8O24 by Materials Project". United States. doi:https://doi.org/10.17188/1689032. https://www.osti.gov/servlets/purl/1689032. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1689032,
title = {Materials Data on MgV8O24 by Materials Project},
author = {The Materials Project},
abstractNote = {MgV8O24 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are four shorter (2.05 Å) and two longer (2.12 Å) Mg–O bond lengths. There are four inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.14 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 1.64–1.84 Å. In the third V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.60–2.51 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.00 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a linear geometry to one Mg and one V atom. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventh O site, O is bonded in a single-bond geometry to one V atom. In the eighth O site, O is bonded in a 3-coordinate geometry to three V atoms. In the ninth O site, O is bonded in a single-bond geometry to one V atom. In the tenth O site, O is bonded in a 2-coordinate geometry to three V atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two V atoms.},
doi = {10.17188/1689032},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}