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Title: Materials Data on SrSc2O4 by Materials Project

Abstract

SrSc2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.73 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sc–O bond distances ranging from 2.09–2.18 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sc–O bond distances ranging from 2.11–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Sc3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Sc3+ atoms to form amore » mixture of distorted corner and edge-sharing OSr2Sc3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sc3+ atoms.« less

Publication Date:
Other Number(s):
mp-770771
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; SrSc2O4; O-Sc-Sr
OSTI Identifier:
1300084
DOI:
10.17188/1300084

Citation Formats

The Materials Project. Materials Data on SrSc2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300084.
The Materials Project. Materials Data on SrSc2O4 by Materials Project. United States. doi:10.17188/1300084.
The Materials Project. 2020. "Materials Data on SrSc2O4 by Materials Project". United States. doi:10.17188/1300084. https://www.osti.gov/servlets/purl/1300084. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1300084,
title = {Materials Data on SrSc2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {SrSc2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.73 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sc–O bond distances ranging from 2.09–2.18 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sc–O bond distances ranging from 2.11–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Sc3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Sc3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sc3+ atoms.},
doi = {10.17188/1300084},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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