DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Mg3V2O8 by Materials Project

Abstract

Mg3(VO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.15 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.73–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonalmore » planar geometry to two equivalent Mg2+ and one V5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-19034
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; Mg3V2O8; Mg-O-V
OSTI Identifier:
1193819
DOI:
https://doi.org/10.17188/1193819

Citation Formats

The Materials Project. Materials Data on Mg3V2O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193819.
The Materials Project. Materials Data on Mg3V2O8 by Materials Project. United States. doi:https://doi.org/10.17188/1193819
The Materials Project. 2020. "Materials Data on Mg3V2O8 by Materials Project". United States. doi:https://doi.org/10.17188/1193819. https://www.osti.gov/servlets/purl/1193819. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1193819,
title = {Materials Data on Mg3V2O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3(VO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.15 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.73–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one V5+ atom.},
doi = {10.17188/1193819},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 09 00:00:00 EDT 2020},
month = {Sat May 09 00:00:00 EDT 2020}
}