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Title: Materials Data on SrSc2O4 by Materials Project

Abstract

SrSc2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.47 Å) and two longer (2.48 Å) Sr–O bond lengths. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and face-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Sc–O bond distances ranging from 2.04–2.22 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–O bond distances ranging from 2.05–2.26 Å. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.65 Å. There are sevenmore » inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Sc3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Sc3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Sc3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Sc3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Sc3+ atoms. In the seventh O2- site, O2- is bonded in a distorted square co-planar geometry to four Sc3+ atoms.« less

Publication Date:
Other Number(s):
mp-772633
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:
1301391
DOI:
10.17188/1301391

Citation Formats

The Materials Project. Materials Data on SrSc2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301391.
The Materials Project. Materials Data on SrSc2O4 by Materials Project. United States. doi:10.17188/1301391.
The Materials Project. 2020. "Materials Data on SrSc2O4 by Materials Project". United States. doi:10.17188/1301391. https://www.osti.gov/servlets/purl/1301391. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1301391,
title = {Materials Data on SrSc2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {SrSc2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.47 Å) and two longer (2.48 Å) Sr–O bond lengths. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and face-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Sc–O bond distances ranging from 2.04–2.22 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–O bond distances ranging from 2.05–2.26 Å. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Sc3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Sc3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Sc3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Sc3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Sc3+ atoms. In the seventh O2- site, O2- is bonded in a distorted square co-planar geometry to four Sc3+ atoms.},
doi = {10.17188/1301391},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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