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Title: Materials Data on In2Bi2O7 by Materials Project

Abstract

In2Bi2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. 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 two equivalent BiO6 octahedra, corners with four InO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of In–O bond distances ranging from 2.08–2.30 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of In–O bond distances ranging from 2.13–2.32 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with four InO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of In–O bond distances ranging from 2.09–2.38 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of In–O bondmore » distances ranging from 2.11–2.47 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with three InO6 octahedra, and edges with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Bi–O bond distances ranging from 2.10–2.29 Å. In the second Bi4+ site, Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.89 Å. In the third Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.45 Å. In the fourth Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Bi4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two In3+ and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one Bi4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and three Bi4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two Bi4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two In3+ and two Bi4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two In3+ and two Bi4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two In3+ and two Bi4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one In3+ and three Bi4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent In3+ and three Bi4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two In3+ and two Bi4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768468
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; In2Bi2O7; Bi-In-O
OSTI Identifier:
1298428
DOI:
10.17188/1298428

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on In2Bi2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298428.
Persson, Kristin, & Project, Materials. Materials Data on In2Bi2O7 by Materials Project. United States. doi:10.17188/1298428.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on In2Bi2O7 by Materials Project". United States. doi:10.17188/1298428. https://www.osti.gov/servlets/purl/1298428. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1298428,
title = {Materials Data on In2Bi2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {In2Bi2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. 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 two equivalent BiO6 octahedra, corners with four InO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of In–O bond distances ranging from 2.08–2.30 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of In–O bond distances ranging from 2.13–2.32 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with four InO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of In–O bond distances ranging from 2.09–2.38 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of In–O bond distances ranging from 2.11–2.47 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with three InO6 octahedra, and edges with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Bi–O bond distances ranging from 2.10–2.29 Å. In the second Bi4+ site, Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.89 Å. In the third Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.45 Å. In the fourth Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Bi4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two In3+ and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one Bi4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and three Bi4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two Bi4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two In3+ and two Bi4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two In3+ and two Bi4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two In3+ and two Bi4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one In3+ and three Bi4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent In3+ and three Bi4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two In3+ and two Bi4+ atoms.},
doi = {10.17188/1298428},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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