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Title: Materials Data on ScH3 by Materials Project

Abstract

ScH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are a spread of Sc–H bond distances ranging from 2.06–2.46 Å. In the second Sc3+ site, Sc3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are a spread of Sc–H bond distances ranging from 2.06–2.46 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four Sc3+ atoms to form HSc4 tetrahedra that share corners with twelve equivalent HSc6 octahedra, corners with sixteen equivalent HSc4 tetrahedra, edges with six equivalent HSc4 tetrahedra, and faces with four equivalent HSc6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. In the second H1- site, H1- is bonded to six Sc3+ atoms to form HSc6 octahedra that share corners with six equivalent HSc6 octahedra, corners with twenty-four equivalent HSc4 tetrahedra, edges with twelve equivalent HSc6 octahedra, and faces with eight equivalent HSc4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-973053
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; ScH3; H-Sc
OSTI Identifier:
1313996
DOI:
https://doi.org/10.17188/1313996

Citation Formats

The Materials Project. Materials Data on ScH3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313996.
The Materials Project. Materials Data on ScH3 by Materials Project. United States. doi:https://doi.org/10.17188/1313996
The Materials Project. 2020. "Materials Data on ScH3 by Materials Project". United States. doi:https://doi.org/10.17188/1313996. https://www.osti.gov/servlets/purl/1313996. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1313996,
title = {Materials Data on ScH3 by Materials Project},
author = {The Materials Project},
abstractNote = {ScH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are a spread of Sc–H bond distances ranging from 2.06–2.46 Å. In the second Sc3+ site, Sc3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are a spread of Sc–H bond distances ranging from 2.06–2.46 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four Sc3+ atoms to form HSc4 tetrahedra that share corners with twelve equivalent HSc6 octahedra, corners with sixteen equivalent HSc4 tetrahedra, edges with six equivalent HSc4 tetrahedra, and faces with four equivalent HSc6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. In the second H1- site, H1- is bonded to six Sc3+ atoms to form HSc6 octahedra that share corners with six equivalent HSc6 octahedra, corners with twenty-four equivalent HSc4 tetrahedra, edges with twelve equivalent HSc6 octahedra, and faces with eight equivalent HSc4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1313996},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}