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Title: Materials Data on ZrIn2O5 by Materials Project

Abstract

ZrO2In2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with eight InO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. There are a spread of Zr–O bond distances ranging from 1.97–2.32 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of In–O bond distances ranging from 2.21–2.35 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four InO6 octahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of In–O bond distances ranging from 2.21–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planarmore » geometry to one Zr4+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to one Zr4+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing OZrIn3 tetrahedra. In the third O2- site, O2- is bonded to one Zr4+ and three In3+ atoms to form distorted OZrIn3 tetrahedra that share corners with eight OZrIn3 tetrahedra and edges with two equivalent OIn4 tetrahedra. In the fourth O2- site, O2- is bonded to four In3+ atoms to form OIn4 tetrahedra that share corners with ten OIn4 tetrahedra and edges with three OZrIn3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1094015
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZrIn2O5; In-O-Zr
OSTI Identifier:
1708563
DOI:
https://doi.org/10.17188/1708563

Citation Formats

The Materials Project. Materials Data on ZrIn2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708563.
The Materials Project. Materials Data on ZrIn2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1708563
The Materials Project. 2020. "Materials Data on ZrIn2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1708563. https://www.osti.gov/servlets/purl/1708563. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1708563,
title = {Materials Data on ZrIn2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrO2In2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with eight InO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. There are a spread of Zr–O bond distances ranging from 1.97–2.32 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of In–O bond distances ranging from 2.21–2.35 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four InO6 octahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of In–O bond distances ranging from 2.21–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to one Zr4+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing OZrIn3 tetrahedra. In the third O2- site, O2- is bonded to one Zr4+ and three In3+ atoms to form distorted OZrIn3 tetrahedra that share corners with eight OZrIn3 tetrahedra and edges with two equivalent OIn4 tetrahedra. In the fourth O2- site, O2- is bonded to four In3+ atoms to form OIn4 tetrahedra that share corners with ten OIn4 tetrahedra and edges with three OZrIn3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.},
doi = {10.17188/1708563},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}