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Title: Materials Data on MgCr2O4 by Materials Project

Abstract

MgCr2O4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six CrO6 octahedra, edges with three equivalent CrO6 octahedra, edges with two equivalent MgO5 square pyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–59°. There are three shorter (2.06 Å) and two longer (2.08 Å) Mg–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four equivalent CrO6 octahedra, and edges with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.21 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent MgO5 square pyramids, edges with four equivalent CrO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–56°. There are amore » spread of Cr–O bond distances ranging from 1.95–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Cr3+ atoms to form OMgCr3 trigonal pyramids that share corners with two equivalent OMg2Cr3 square pyramids, a cornercorner with one OMg2Cr3 trigonal bipyramid, corners with two equivalent OMgCr3 trigonal pyramids, edges with three equivalent OMg2Cr3 square pyramids, and edges with two equivalent OMg2Cr3 trigonal bipyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Cr3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Cr3+ atoms to form OMg2Cr3 square pyramids that share corners with two equivalent OMg2Cr3 trigonal bipyramids, corners with two equivalent OMgCr3 trigonal pyramids, edges with four equivalent OMg2Cr3 square pyramids, an edgeedge with one OMg2Cr3 trigonal bipyramid, and edges with three equivalent OMgCr3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Cr3+ atoms to form distorted OMg2Cr3 trigonal bipyramids that share corners with two equivalent OMg2Cr3 square pyramids, a cornercorner with one OMgCr3 trigonal pyramid, an edgeedge with one OMg2Cr3 square pyramid, edges with four equivalent OMg2Cr3 trigonal bipyramids, and edges with two equivalent OMgCr3 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mvc-12592
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; MgCr2O4; Cr-Mg-O
OSTI Identifier:
1318585
DOI:
https://doi.org/10.17188/1318585

Citation Formats

The Materials Project. Materials Data on MgCr2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318585.
The Materials Project. Materials Data on MgCr2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1318585
The Materials Project. 2020. "Materials Data on MgCr2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1318585. https://www.osti.gov/servlets/purl/1318585. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1318585,
title = {Materials Data on MgCr2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgCr2O4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six CrO6 octahedra, edges with three equivalent CrO6 octahedra, edges with two equivalent MgO5 square pyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–59°. There are three shorter (2.06 Å) and two longer (2.08 Å) Mg–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four equivalent CrO6 octahedra, and edges with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.21 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent MgO5 square pyramids, edges with four equivalent CrO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Cr3+ atoms to form OMgCr3 trigonal pyramids that share corners with two equivalent OMg2Cr3 square pyramids, a cornercorner with one OMg2Cr3 trigonal bipyramid, corners with two equivalent OMgCr3 trigonal pyramids, edges with three equivalent OMg2Cr3 square pyramids, and edges with two equivalent OMg2Cr3 trigonal bipyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Cr3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Cr3+ atoms to form OMg2Cr3 square pyramids that share corners with two equivalent OMg2Cr3 trigonal bipyramids, corners with two equivalent OMgCr3 trigonal pyramids, edges with four equivalent OMg2Cr3 square pyramids, an edgeedge with one OMg2Cr3 trigonal bipyramid, and edges with three equivalent OMgCr3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Cr3+ atoms to form distorted OMg2Cr3 trigonal bipyramids that share corners with two equivalent OMg2Cr3 square pyramids, a cornercorner with one OMgCr3 trigonal pyramid, an edgeedge with one OMg2Cr3 square pyramid, edges with four equivalent OMg2Cr3 trigonal bipyramids, and edges with two equivalent OMgCr3 trigonal pyramids.},
doi = {10.17188/1318585},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}