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Title: Materials Data on In2Se2O7 by Materials Project

Abstract

In2Se2O7 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first 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 50–63°. There are a spread of In–O bond distances ranging from 2.11–2.33 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of In–O bond distances ranging from 2.12–2.46 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of In–O bond distances ranging from 2.07–2.31 Å. There are two inequivalent Se4+ sites. In the first 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 1.72–1.77 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 rangingmore » from 1.71–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three In3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom.« less

Publication Date:
Other Number(s):
mp-1199125
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; In2Se2O7; In-O-Se
OSTI Identifier:
1710033
DOI:
https://doi.org/10.17188/1710033

Citation Formats

The Materials Project. Materials Data on In2Se2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710033.
The Materials Project. Materials Data on In2Se2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1710033
The Materials Project. 2020. "Materials Data on In2Se2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1710033. https://www.osti.gov/servlets/purl/1710033. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1710033,
title = {Materials Data on In2Se2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {In2Se2O7 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first 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 50–63°. There are a spread of In–O bond distances ranging from 2.11–2.33 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of In–O bond distances ranging from 2.12–2.46 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of In–O bond distances ranging from 2.07–2.31 Å. There are two inequivalent Se4+ sites. In the first 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 1.72–1.77 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 1.71–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three In3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom.},
doi = {10.17188/1710033},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}