skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba3In2O5F2 by Materials Project

Abstract

Ba3In2O5F2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent InO5F octahedra. There are four shorter (3.00 Å) and eight longer (3.21 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. All Ba–O bond lengths are 2.71 Å. There are one shorter (2.75 Å) and four longer (3.08 Å) Ba–F bond lengths. In3+ is bonded to five O2- and one F1- atom to form distorted InO5F octahedra that share corners with five equivalent InO5F octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are one shorter (2.11 Å) and four longer (2.14 Å) In–O bond lengths. The In–F bond length is 2.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2-more » site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.« less

Publication Date:
Other Number(s):
mp-21445
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; Ba3In2O5F2; Ba-F-In-O
OSTI Identifier:
1196898
DOI:
10.17188/1196898

Citation Formats

The Materials Project. Materials Data on Ba3In2O5F2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1196898.
The Materials Project. Materials Data on Ba3In2O5F2 by Materials Project. United States. doi:10.17188/1196898.
The Materials Project. 2020. "Materials Data on Ba3In2O5F2 by Materials Project". United States. doi:10.17188/1196898. https://www.osti.gov/servlets/purl/1196898. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1196898,
title = {Materials Data on Ba3In2O5F2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3In2O5F2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent InO5F octahedra. There are four shorter (3.00 Å) and eight longer (3.21 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. All Ba–O bond lengths are 2.71 Å. There are one shorter (2.75 Å) and four longer (3.08 Å) Ba–F bond lengths. In3+ is bonded to five O2- and one F1- atom to form distorted InO5F octahedra that share corners with five equivalent InO5F octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are one shorter (2.11 Å) and four longer (2.14 Å) In–O bond lengths. The In–F bond length is 2.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.},
doi = {10.17188/1196898},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: