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Title: Materials Data on TaIn3O7 by Materials Project

Abstract

TaIn3O7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent InO7 pentagonal bipyramids, and edges with four equivalent InO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven O2- atoms to form distorted InO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one InO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent InO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of In–O bond distances ranging from 2.17–2.63 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.29 Å) and two longer (2.38 Å) In–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two equivalent In3+ atoms. In themore » second O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the fifth O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OTaIn3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-752535
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; TaIn3O7; In-O-Ta
OSTI Identifier:
1288625
DOI:
https://doi.org/10.17188/1288625

Citation Formats

The Materials Project. Materials Data on TaIn3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288625.
The Materials Project. Materials Data on TaIn3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1288625
The Materials Project. 2020. "Materials Data on TaIn3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1288625. https://www.osti.gov/servlets/purl/1288625. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288625,
title = {Materials Data on TaIn3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {TaIn3O7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent InO7 pentagonal bipyramids, and edges with four equivalent InO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven O2- atoms to form distorted InO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one InO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent InO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of In–O bond distances ranging from 2.17–2.63 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.29 Å) and two longer (2.38 Å) In–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the fifth O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OTaIn3 tetrahedra.},
doi = {10.17188/1288625},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}