U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgCr2O4 by Materials Project
Abstract
MgCr2O4 crystallizes in the orthorhombic Pmmn 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 distorted MgO6 pentagonal pyramids that share corners with six equivalent CrO6 octahedra, edges with six CrO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–16°. There are two shorter (2.07 Å) and four longer (2.27 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve CrO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are two shorter (2.10 Å) and four longer (2.26 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 five MgO6 pentagonal pyramids, edges with six CrO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Cr–O bond distances ranging frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-12547
- 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:
- 1318558
- DOI:
- https://doi.org/10.17188/1318558
Citation Formats
The Materials Project. Materials Data on MgCr2O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318558.
The Materials Project. Materials Data on MgCr2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1318558
The Materials Project. 2020.
"Materials Data on MgCr2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1318558. https://www.osti.gov/servlets/purl/1318558. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1318558,
title = {Materials Data on MgCr2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgCr2O4 crystallizes in the orthorhombic Pmmn 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 distorted MgO6 pentagonal pyramids that share corners with six equivalent CrO6 octahedra, edges with six CrO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–16°. There are two shorter (2.07 Å) and four longer (2.27 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve CrO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are two shorter (2.10 Å) and four longer (2.26 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 five MgO6 pentagonal pyramids, edges with six CrO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.10 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six CrO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Cr3+ atoms to form OMgCr3 trigonal pyramids that share corners with four equivalent OMg2Cr3 trigonal bipyramids, corners with three equivalent OMgCr3 trigonal pyramids, and edges with four equivalent OMg2Cr3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Mg2+ and three Cr3+ atoms to form OMg2Cr3 trigonal bipyramids that share corners with five equivalent OMg2Cr3 trigonal bipyramids, corners with two equivalent OMgCr3 trigonal pyramids, edges with four equivalent OMg2Cr3 trigonal bipyramids, and edges with two equivalent OMgCr3 trigonal pyramids.},
doi = {10.17188/1318558},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}