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Title: Materials Data on ZnIn2O4 by Materials Project

Abstract

ZnIn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.58 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of In–O bond distances ranging from 2.13–2.38 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of In–O bond distances ranging from 2.13–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three In3+ atoms. In the second O2- site, O2- is bonded to two equivalent Zn2+ and three equivalent In3+ atoms to form distorted OZn2In3 trigonal bipyramids that share corners with six equivalent OZnIn3 tetrahedra, an edgeedge with one OZnIn3 tetrahedra, and edges with four equivalent OZn2In3 trigonal bipyramids. In the thirdmore » O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form OZnIn3 tetrahedra that share corners with two equivalent OZnIn3 tetrahedra, corners with six equivalent OZn2In3 trigonal bipyramids, and an edgeedge with one OZn2In3 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three equivalent In3+ atoms.« less

Publication Date:
Other Number(s):
mp-1094025
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; ZnIn2O4; In-O-Zn
OSTI Identifier:
1722494
DOI:
https://doi.org/10.17188/1722494

Citation Formats

The Materials Project. Materials Data on ZnIn2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722494.
The Materials Project. Materials Data on ZnIn2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1722494
The Materials Project. 2020. "Materials Data on ZnIn2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1722494. https://www.osti.gov/servlets/purl/1722494. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1722494,
title = {Materials Data on ZnIn2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnIn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.58 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of In–O bond distances ranging from 2.13–2.38 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of In–O bond distances ranging from 2.13–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three In3+ atoms. In the second O2- site, O2- is bonded to two equivalent Zn2+ and three equivalent In3+ atoms to form distorted OZn2In3 trigonal bipyramids that share corners with six equivalent OZnIn3 tetrahedra, an edgeedge with one OZnIn3 tetrahedra, and edges with four equivalent OZn2In3 trigonal bipyramids. In the third O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form OZnIn3 tetrahedra that share corners with two equivalent OZnIn3 tetrahedra, corners with six equivalent OZn2In3 trigonal bipyramids, and an edgeedge with one OZn2In3 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three equivalent In3+ atoms.},
doi = {10.17188/1722494},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}