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Title: Materials Data on Sc2O3 by Materials Project

Abstract

Sc2O3 crystallizes in the orthorhombic Pna2_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 ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with three equivalent ScO4 tetrahedra, and edges with seven ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of Sc–O bond distances ranging from 2.04–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form ScO4 tetrahedra that share corners with eight ScO6 octahedra and corners with two equivalent ScO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Sc–O bond distances ranging from 1.97–2.02 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with four equivalent ScO6 octahedra, corners with four equivalent ScO4 tetrahedra, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of Sc–O bond distances ranging from 2.02–2.47 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that sharemore » corners with six ScO6 octahedra, a cornercorner with one ScO4 tetrahedra, and edges with five ScO6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of Sc–O bond distances ranging from 2.03–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share a cornercorner with one OSc5 square pyramid, corners with two equivalent OSc4 tetrahedra, edges with two equivalent OSc5 square pyramids, and an edgeedge with one OSc4 tetrahedra. In the second O2- site, O2- is bonded to five Sc3+ atoms to form OSc5 square pyramids that share corners with two OSc4 tetrahedra, edges with two equivalent OSc5 square pyramids, and edges with four OSc4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Sc3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Sc3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Sc3+ atoms. In the sixth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share a cornercorner with one OSc5 square pyramid, corners with four OSc4 tetrahedra, edges with two equivalent OSc5 square pyramids, and an edgeedge with one OSc4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-775837
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; Sc2O3; O-Sc
OSTI Identifier:
1303627
DOI:
https://doi.org/10.17188/1303627

Citation Formats

The Materials Project. Materials Data on Sc2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303627.
The Materials Project. Materials Data on Sc2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1303627
The Materials Project. 2020. "Materials Data on Sc2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1303627. https://www.osti.gov/servlets/purl/1303627. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1303627,
title = {Materials Data on Sc2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc2O3 crystallizes in the orthorhombic Pna2_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 ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with three equivalent ScO4 tetrahedra, and edges with seven ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of Sc–O bond distances ranging from 2.04–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form ScO4 tetrahedra that share corners with eight ScO6 octahedra and corners with two equivalent ScO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Sc–O bond distances ranging from 1.97–2.02 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with four equivalent ScO6 octahedra, corners with four equivalent ScO4 tetrahedra, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of Sc–O bond distances ranging from 2.02–2.47 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six ScO6 octahedra, a cornercorner with one ScO4 tetrahedra, and edges with five ScO6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of Sc–O bond distances ranging from 2.03–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share a cornercorner with one OSc5 square pyramid, corners with two equivalent OSc4 tetrahedra, edges with two equivalent OSc5 square pyramids, and an edgeedge with one OSc4 tetrahedra. In the second O2- site, O2- is bonded to five Sc3+ atoms to form OSc5 square pyramids that share corners with two OSc4 tetrahedra, edges with two equivalent OSc5 square pyramids, and edges with four OSc4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Sc3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Sc3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Sc3+ atoms. In the sixth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share a cornercorner with one OSc5 square pyramid, corners with four OSc4 tetrahedra, edges with two equivalent OSc5 square pyramids, and an edgeedge with one OSc4 tetrahedra.},
doi = {10.17188/1303627},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}