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Title: Materials Data on In2(WO4)3 by Materials Project

Abstract

In2(WO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°. There are a spread of W–O bond distances ranging from 1.81–1.83 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. In the fifth W6+ site, W6+ is bondedmore » to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 13–43°. There is one shorter (1.80 Å) and three longer (1.82 Å) W–O bond length. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 14–34°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.19 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.20 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.18 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one In3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one In3+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one In3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-694318
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; In2(WO4)3; In-O-W
OSTI Identifier:
1284674
DOI:
https://doi.org/10.17188/1284674

Citation Formats

The Materials Project. Materials Data on In2(WO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284674.
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The Materials Project. Materials Data on In2(WO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1284674
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The Materials Project. 2020. "Materials Data on In2(WO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1284674. https://www.osti.gov/servlets/purl/1284674. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1284674,
title = {Materials Data on In2(WO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {In2(WO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°. There are a spread of W–O bond distances ranging from 1.81–1.83 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. In the fifth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 13–43°. There is one shorter (1.80 Å) and three longer (1.82 Å) W–O bond length. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 14–34°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.19 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.20 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.18 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one In3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one In3+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one In3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom.},
doi = {10.17188/1284674},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1284674
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