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Title: Materials Data on ScBiO3 by Materials Project

Abstract

BiScO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.14 Å) and four longer (2.15 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.14 Å) and four longer (2.15 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.14 Å) and two longer (2.15 Å) Sc–O bond lengths. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.14 Å) and two longer (2.15 Å) Sc–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are amore » spread of Bi–O bond distances ranging from 2.27–2.87 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sc3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sc3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Bi3+ atoms.« less

Publication Date:
Other Number(s):
mp-756205
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; ScBiO3; Bi-O-Sc
OSTI Identifier:
1290444
DOI:
10.17188/1290444

Citation Formats

The Materials Project. Materials Data on ScBiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290444.
The Materials Project. Materials Data on ScBiO3 by Materials Project. United States. doi:10.17188/1290444.
The Materials Project. 2020. "Materials Data on ScBiO3 by Materials Project". United States. doi:10.17188/1290444. https://www.osti.gov/servlets/purl/1290444. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1290444,
title = {Materials Data on ScBiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BiScO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.14 Å) and four longer (2.15 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.14 Å) and four longer (2.15 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.14 Å) and two longer (2.15 Å) Sc–O bond lengths. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.14 Å) and two longer (2.15 Å) Sc–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.87 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sc3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sc3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Bi3+ atoms.},
doi = {10.17188/1290444},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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