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Title: Materials Data on EuZr4O9 by Materials Project

Abstract

EuZr4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Eu2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.51 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.38 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.16–2.26 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.40 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.16–2.27 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that sharemore » corners with twelve OEuZr3 tetrahedra, corners with four equivalent OEu2Zr2 trigonal pyramids, and edges with four OEuZr3 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OZr4 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the third O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that share corners with twelve OEuZr3 tetrahedra, corners with four equivalent OEu2Zr2 trigonal pyramids, and edges with four OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OEuZr3 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OEuZr3 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that share corners with twelve OEuZr3 tetrahedra, edges with four OZr4 tetrahedra, and edges with two equivalent OEu2Zr2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that share corners with twelve OEuZr3 tetrahedra, edges with four OZr4 tetrahedra, and edges with two equivalent OEu2Zr2 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OEuZr3 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Eu2+ and two Zr4+ atoms to form distorted OEu2Zr2 trigonal pyramids that share corners with twelve OEuZr3 tetrahedra, corners with two equivalent OEu2Zr2 trigonal pyramids, and edges with four OEuZr3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-755810
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; EuZr4O9; Eu-O-Zr
OSTI Identifier:
1290233
DOI:
10.17188/1290233

Citation Formats

The Materials Project. Materials Data on EuZr4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290233.
The Materials Project. Materials Data on EuZr4O9 by Materials Project. United States. doi:10.17188/1290233.
The Materials Project. 2020. "Materials Data on EuZr4O9 by Materials Project". United States. doi:10.17188/1290233. https://www.osti.gov/servlets/purl/1290233. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1290233,
title = {Materials Data on EuZr4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {EuZr4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Eu2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.51 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.38 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.16–2.26 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.40 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.16–2.27 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that share corners with twelve OEuZr3 tetrahedra, corners with four equivalent OEu2Zr2 trigonal pyramids, and edges with four OEuZr3 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OZr4 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the third O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that share corners with twelve OEuZr3 tetrahedra, corners with four equivalent OEu2Zr2 trigonal pyramids, and edges with four OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OEuZr3 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OEuZr3 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that share corners with twelve OEuZr3 tetrahedra, edges with four OZr4 tetrahedra, and edges with two equivalent OEu2Zr2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that share corners with twelve OEuZr3 tetrahedra, edges with four OZr4 tetrahedra, and edges with two equivalent OEu2Zr2 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OEuZr3 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Eu2+ and two Zr4+ atoms to form distorted OEu2Zr2 trigonal pyramids that share corners with twelve OEuZr3 tetrahedra, corners with two equivalent OEu2Zr2 trigonal pyramids, and edges with four OEuZr3 tetrahedra.},
doi = {10.17188/1290233},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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