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Title: Materials Data on Hf3Sc4O12 by Materials Project

Abstract

Hf3Sc4O12 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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.63 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.59 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.64 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.63 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.50 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.59 Å. In the third Hf4+ site, Hf4+ is bondedmore » in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and three Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fifth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form OHfSc3 tetrahedra that share corners with six OHf2Sc2 tetrahedra and edges with three OHfSc3 tetrahedra. In the sixth O2- site, O2- is bonded to two Sc3+ and two equivalent Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the seventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OHfSc3 tetrahedra. In the eighth O2- site, O2- is bonded to two Sc3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf2Sc2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OHfSc3 tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form OHfSc3 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-766090
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; Hf3Sc4O12; Hf-O-Sc
OSTI Identifier:
1296542
DOI:
10.17188/1296542

Citation Formats

The Materials Project. Materials Data on Hf3Sc4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296542.
The Materials Project. Materials Data on Hf3Sc4O12 by Materials Project. United States. doi:10.17188/1296542.
The Materials Project. 2020. "Materials Data on Hf3Sc4O12 by Materials Project". United States. doi:10.17188/1296542. https://www.osti.gov/servlets/purl/1296542. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1296542,
title = {Materials Data on Hf3Sc4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf3Sc4O12 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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.63 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.59 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.64 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.63 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.50 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.59 Å. In the third Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and three Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fifth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form OHfSc3 tetrahedra that share corners with six OHf2Sc2 tetrahedra and edges with three OHfSc3 tetrahedra. In the sixth O2- site, O2- is bonded to two Sc3+ and two equivalent Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the seventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OHfSc3 tetrahedra. In the eighth O2- site, O2- is bonded to two Sc3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf2Sc2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OHfSc3 tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form OHfSc3 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra.},
doi = {10.17188/1296542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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