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Title: Materials Data on MgCr2O7 by Materials Project

Abstract

MgCr2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five CrO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.36 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with three equivalent MgO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.76 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a bentmore » 120 degrees geometry to one Mg2+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.« less

Publication Date:
Other Number(s):
mvc-7371
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; MgCr2O7; Cr-Mg-O
OSTI Identifier:
1322600
DOI:
https://doi.org/10.17188/1322600

Citation Formats

The Materials Project. Materials Data on MgCr2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1322600.
The Materials Project. Materials Data on MgCr2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1322600
The Materials Project. 2020. "Materials Data on MgCr2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1322600. https://www.osti.gov/servlets/purl/1322600. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1322600,
title = {Materials Data on MgCr2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {MgCr2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five CrO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.36 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with three equivalent MgO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.76 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.},
doi = {10.17188/1322600},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}