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Title: Materials Data on In2(Se2O5)3 by Materials Project

Abstract

In2(Se2O5)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.21 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.21 Å. In the third In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.22 Å. In the fourth In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are twelve inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.85 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.84 Å. In the third Se4+ site,more » Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. In the fifth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.88 Å) Se–O bond length. In the sixth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.88 Å. In the seventh Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.84 Å. In the eighth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.83 Å) Se–O bond length. In the ninth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.86 Å. In the tenth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.84 Å) Se–O bond length. In the eleventh Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.85 Å. In the twelfth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.86 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se4+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se4+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-30325
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(Se2O5)3; In-O-Se
OSTI Identifier:
1204743
DOI:
https://doi.org/10.17188/1204743

Citation Formats

The Materials Project. Materials Data on In2(Se2O5)3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1204743.
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The Materials Project. Materials Data on In2(Se2O5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1204743
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The Materials Project. 2017. "Materials Data on In2(Se2O5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1204743. https://www.osti.gov/servlets/purl/1204743. Pub date:Wed May 10 00:00:00 EDT 2017
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@article{osti_1204743,
title = {Materials Data on In2(Se2O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {In2(Se2O5)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.21 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.21 Å. In the third In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.22 Å. In the fourth In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are twelve inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.85 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.84 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. In the fifth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.88 Å) Se–O bond length. In the sixth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.88 Å. In the seventh Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.84 Å. In the eighth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.83 Å) Se–O bond length. In the ninth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.86 Å. In the tenth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.84 Å) Se–O bond length. In the eleventh Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.85 Å. In the twelfth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.86 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se4+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se4+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom.},
doi = {10.17188/1204743},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed May 10 00:00:00 EDT 2017},
month = {Wed May 10 00:00:00 EDT 2017}
}
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DOI: https://doi.org/10.17188/1204743
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