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Title: Materials Data on In2(SeO4)3 by Materials Project

Abstract

In2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SeO4 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 SeO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.22 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners withmore » four InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1212349
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(SeO4)3; In-O-Se
OSTI Identifier:
1666601
DOI:
https://doi.org/10.17188/1666601

Citation Formats

The Materials Project. Materials Data on In2(SeO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666601.
The Materials Project. Materials Data on In2(SeO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1666601
The Materials Project. 2020. "Materials Data on In2(SeO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1666601. https://www.osti.gov/servlets/purl/1666601. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1666601,
title = {Materials Data on In2(SeO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {In2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SeO4 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 SeO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.22 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom.},
doi = {10.17188/1666601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}