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Title: Materials Data on ScRe2Si3 by Materials Project

Abstract

ScRe2Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.08 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–3.04 Å. There are six inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing ReSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Re–Si bond distances ranging from 2.46–2.59 Å. In the second Re+4.50+ site, Re+4.50+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.61 Å. In the third Re+4.50+ site, Re+4.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.70 Å. In the fourth Re+4.50+ site, Re+4.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. Theremore » are a spread of Re–Si bond distances ranging from 2.43–2.69 Å. In the fifth Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing ReSi6 octahedra. There are a spread of Re–Si bond distances ranging from 2.39–2.60 Å. In the sixth Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing ReSi6 octahedra. There are a spread of Re–Si bond distances ranging from 2.41–2.59 Å. There are nine inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+4.50+, and one Si4- atom. The Si–Si bond length is 2.75 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+4.50+, and one Si4- atom. The Si–Si bond length is 2.71 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to four Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.64 Å. In the fifth Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.63 Å. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and three Si4- atoms. Both Si–Si bond lengths are 2.62 Å. In the seventh Si4- site, Si4- is bonded in a 10-coordinate geometry to three Sc3+, four Re+4.50+, and three Si4- atoms. There are one shorter (2.61 Å) and one longer (2.86 Å) Si–Si bond lengths. In the eighth Si4- site, Si4- is bonded in a 9-coordinate geometry to three Sc3+, four Re+4.50+, and two Si4- atoms. In the ninth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and three Si4- atoms.« less

Publication Date:
Other Number(s):
mp-669400
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; ScRe2Si3; Re-Sc-Si
OSTI Identifier:
1281612
DOI:
10.17188/1281612

Citation Formats

The Materials Project. Materials Data on ScRe2Si3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281612.
The Materials Project. Materials Data on ScRe2Si3 by Materials Project. United States. doi:10.17188/1281612.
The Materials Project. 2020. "Materials Data on ScRe2Si3 by Materials Project". United States. doi:10.17188/1281612. https://www.osti.gov/servlets/purl/1281612. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1281612,
title = {Materials Data on ScRe2Si3 by Materials Project},
author = {The Materials Project},
abstractNote = {ScRe2Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.08 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–3.04 Å. There are six inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing ReSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Re–Si bond distances ranging from 2.46–2.59 Å. In the second Re+4.50+ site, Re+4.50+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.61 Å. In the third Re+4.50+ site, Re+4.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.70 Å. In the fourth Re+4.50+ site, Re+4.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.43–2.69 Å. In the fifth Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing ReSi6 octahedra. There are a spread of Re–Si bond distances ranging from 2.39–2.60 Å. In the sixth Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing ReSi6 octahedra. There are a spread of Re–Si bond distances ranging from 2.41–2.59 Å. There are nine inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+4.50+, and one Si4- atom. The Si–Si bond length is 2.75 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+4.50+, and one Si4- atom. The Si–Si bond length is 2.71 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to four Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.64 Å. In the fifth Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.63 Å. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and three Si4- atoms. Both Si–Si bond lengths are 2.62 Å. In the seventh Si4- site, Si4- is bonded in a 10-coordinate geometry to three Sc3+, four Re+4.50+, and three Si4- atoms. There are one shorter (2.61 Å) and one longer (2.86 Å) Si–Si bond lengths. In the eighth Si4- site, Si4- is bonded in a 9-coordinate geometry to three Sc3+, four Re+4.50+, and two Si4- atoms. In the ninth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and three Si4- atoms.},
doi = {10.17188/1281612},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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