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Title: Materials Data on Zr3Sc4O12 by Materials Project

Abstract

Sc4Zr3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.09–2.71 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 2.11–2.69 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 2.08–2.67 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.23 Å. In the fifth 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 2.08–2.70 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.25 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to sevenmore » O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.64 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.29 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.60 Å. In the second Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.15 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.57 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.58 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.60 Å. In the sixth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.16 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Zr4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the eighth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with six OZr2Sc2 tetrahedra and edges with three OZrSc3 tetrahedra. In the ninth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with six OZrSc3 tetrahedra and edges with three OZr2Sc2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Zr4+ atoms. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the thirteenth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with six OZrSc3 tetrahedra and edges with three OZr2Sc2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the sixteenth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with six OZr2Sc2 tetrahedra and edges with three OZrSc3 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Zr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms.« less

Publication Date:
Other Number(s):
mp-674363
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; Zr3Sc4O12; O-Sc-Zr
OSTI Identifier:
1282485
DOI:
10.17188/1282485

Citation Formats

The Materials Project. Materials Data on Zr3Sc4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282485.
The Materials Project. Materials Data on Zr3Sc4O12 by Materials Project. United States. doi:10.17188/1282485.
The Materials Project. 2020. "Materials Data on Zr3Sc4O12 by Materials Project". United States. doi:10.17188/1282485. https://www.osti.gov/servlets/purl/1282485. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1282485,
title = {Materials Data on Zr3Sc4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc4Zr3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.09–2.71 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 2.11–2.69 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 2.08–2.67 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.23 Å. In the fifth 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 2.08–2.70 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.25 Å. In the seventh 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 2.08–2.64 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.29 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.60 Å. In the second Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.15 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.57 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.58 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.60 Å. In the sixth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.16 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Zr4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the eighth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with six OZr2Sc2 tetrahedra and edges with three OZrSc3 tetrahedra. In the ninth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with six OZrSc3 tetrahedra and edges with three OZr2Sc2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Zr4+ atoms. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the thirteenth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with six OZrSc3 tetrahedra and edges with three OZr2Sc2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the sixteenth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with six OZr2Sc2 tetrahedra and edges with three OZrSc3 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Zr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms.},
doi = {10.17188/1282485},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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