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Title: Materials Data on Mg3Mo2O7 by Materials Project

Abstract

Mg3Mo2O7 is Hausmannite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with eight equivalent MoO6 octahedra and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–82°. There are a spread of Mg–O bond distances ranging from 2.04–2.11 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.71 Å. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five equivalent MoO6 octahedra and corners with four equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Mo–O bond distances ranging from 2.02–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Mo4+ atom to form distorted corner-sharing OMg3Mo tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and two equivalent Mo4+ atoms. In the thirdmore » O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mo4+ atoms to form distorted corner-sharing OMg2Mo2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mvc-3610
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; Mg3Mo2O7; Mg-Mo-O
OSTI Identifier:
1320629
DOI:
https://doi.org/10.17188/1320629

Citation Formats

The Materials Project. Materials Data on Mg3Mo2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320629.
The Materials Project. Materials Data on Mg3Mo2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1320629
The Materials Project. 2020. "Materials Data on Mg3Mo2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1320629. https://www.osti.gov/servlets/purl/1320629. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1320629,
title = {Materials Data on Mg3Mo2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Mo2O7 is Hausmannite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with eight equivalent MoO6 octahedra and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–82°. There are a spread of Mg–O bond distances ranging from 2.04–2.11 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.71 Å. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five equivalent MoO6 octahedra and corners with four equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Mo–O bond distances ranging from 2.02–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Mo4+ atom to form distorted corner-sharing OMg3Mo tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and two equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mo4+ atoms to form distorted corner-sharing OMg2Mo2 tetrahedra.},
doi = {10.17188/1320629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}