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Title: Materials Data on Sc3TaO7 by Materials Project

Abstract

Sc3TaO7 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.93–2.56 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sc–O bond distances ranging from 2.11–2.16 Å. In the third Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.93–2.59 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.11–2.17 Å. In the second Ta5+ site, Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.12–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Ta5+ atoms.more » In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded to four Sc3+ atoms to form corner-sharing OSc4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded to four Sc3+ atoms to form corner-sharing OSc4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom.« less

Publication Date:
Other Number(s):
mp-674341
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; Sc3TaO7; O-Sc-Ta
OSTI Identifier:
1282464
DOI:
10.17188/1282464

Citation Formats

The Materials Project. Materials Data on Sc3TaO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282464.
The Materials Project. Materials Data on Sc3TaO7 by Materials Project. United States. doi:10.17188/1282464.
The Materials Project. 2020. "Materials Data on Sc3TaO7 by Materials Project". United States. doi:10.17188/1282464. https://www.osti.gov/servlets/purl/1282464. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1282464,
title = {Materials Data on Sc3TaO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc3TaO7 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.93–2.56 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sc–O bond distances ranging from 2.11–2.16 Å. In the third Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.93–2.59 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.11–2.17 Å. In the second Ta5+ site, Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.12–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded to four Sc3+ atoms to form corner-sharing OSc4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded to four Sc3+ atoms to form corner-sharing OSc4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom.},
doi = {10.17188/1282464},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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