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Title: Materials Data on Ba4In2O7 by Materials Project

Abstract

Ba4In2O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ba4In2O7 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.12 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form distorted corner-sharing InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 17°. There are one shorter (2.09 Å) and four longer (2.13 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2-more » atoms to form corner-sharing InO6 octahedra. There are four shorter (2.21 Å) and two longer (2.24 Å) In–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the second O2- site, O2- is bonded to five Ba2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OBa5In octahedra. The corner-sharing octahedra tilt angles range from 13–18°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the fifth O2- site, O2- is bonded to five Ba2+ and one In3+ atom to form a mixture of corner and edge-sharing OBa5In octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one In3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms.« less

Publication Date:
Other Number(s):
mp-757745
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; Ba4In2O7; Ba-In-O
OSTI Identifier:
1290878
DOI:
10.17188/1290878

Citation Formats

The Materials Project. Materials Data on Ba4In2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290878.
The Materials Project. Materials Data on Ba4In2O7 by Materials Project. United States. doi:10.17188/1290878.
The Materials Project. 2020. "Materials Data on Ba4In2O7 by Materials Project". United States. doi:10.17188/1290878. https://www.osti.gov/servlets/purl/1290878. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290878,
title = {Materials Data on Ba4In2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4In2O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ba4In2O7 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.12 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form distorted corner-sharing InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 17°. There are one shorter (2.09 Å) and four longer (2.13 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. There are four shorter (2.21 Å) and two longer (2.24 Å) In–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the second O2- site, O2- is bonded to five Ba2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OBa5In octahedra. The corner-sharing octahedra tilt angles range from 13–18°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the fifth O2- site, O2- is bonded to five Ba2+ and one In3+ atom to form a mixture of corner and edge-sharing OBa5In octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one In3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms.},
doi = {10.17188/1290878},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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