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Title: Materials Data on MgSc2O4 by Materials Project

Abstract

MgSc2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.24–2.66 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Sc–O bond distances ranging from 2.01–2.20 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Sc–O bond distances ranging from 2.04–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Sc3+ atoms to form a mixture of edge and corner-sharing OMg2Sc3 square pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and three Sc3+ atoms. Inmore » the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sc3 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1222055
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; MgSc2O4; Mg-O-Sc
OSTI Identifier:
1705412
DOI:
https://doi.org/10.17188/1705412

Citation Formats

The Materials Project. Materials Data on MgSc2O4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705412.
The Materials Project. Materials Data on MgSc2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1705412
The Materials Project. 2019. "Materials Data on MgSc2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1705412. https://www.osti.gov/servlets/purl/1705412. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1705412,
title = {Materials Data on MgSc2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgSc2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.24–2.66 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Sc–O bond distances ranging from 2.01–2.20 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Sc–O bond distances ranging from 2.04–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Sc3+ atoms to form a mixture of edge and corner-sharing OMg2Sc3 square pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and three Sc3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sc3 trigonal bipyramids.},
doi = {10.17188/1705412},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}