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Title: Materials Data on Lu4Zr3O12 by Materials Project

Abstract

Lu4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.62 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.59 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.53 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.59 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the second 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 2.09–2.53 Å. In the third Zr4+ site, Zr4+ is bondedmore » in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form distorted OLu3Zr tetrahedra that share corners with six OLu2Zr2 tetrahedra and edges with three OLu3Zr tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Lu3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OLu2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Lu3+ and two equivalent Zr4+ atoms to form distorted OLu2Zr2 tetrahedra that share corners with six OLu3Zr tetrahedra and edges with three OLu2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Zr4+ atom. In the tenth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OLu3Zr tetrahedra. In the eleventh O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OLu3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form distorted OLu3Zr tetrahedra that share corners with six OLu3Zr tetrahedra and edges with three OLu2Zr2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-673696
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; Lu4Zr3O12; Lu-O-Zr
OSTI Identifier:
1282389
DOI:
10.17188/1282389

Citation Formats

The Materials Project. Materials Data on Lu4Zr3O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282389.
The Materials Project. Materials Data on Lu4Zr3O12 by Materials Project. United States. doi:10.17188/1282389.
The Materials Project. 2020. "Materials Data on Lu4Zr3O12 by Materials Project". United States. doi:10.17188/1282389. https://www.osti.gov/servlets/purl/1282389. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1282389,
title = {Materials Data on Lu4Zr3O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.62 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.59 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.53 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.59 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the second 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 2.09–2.53 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 2.09–2.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form distorted OLu3Zr tetrahedra that share corners with six OLu2Zr2 tetrahedra and edges with three OLu3Zr tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Lu3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OLu2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Lu3+ and two equivalent Zr4+ atoms to form distorted OLu2Zr2 tetrahedra that share corners with six OLu3Zr tetrahedra and edges with three OLu2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Zr4+ atom. In the tenth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OLu3Zr tetrahedra. In the eleventh O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OLu3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form distorted OLu3Zr tetrahedra that share corners with six OLu3Zr tetrahedra and edges with three OLu2Zr2 tetrahedra.},
doi = {10.17188/1282389},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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