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Title: Materials Data on BaCa2C2(O3F)2 by Materials Project

Abstract

BaCa2C2(O3F)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to six O2- and four equivalent F1- atoms. There are two shorter (2.84 Å) and four longer (2.95 Å) Ba–O bond lengths. There are two shorter (2.81 Å) and two longer (2.91 Å) Ba–F bond lengths. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.52 Å. Both Ca–F bond lengths are 2.32 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms.

Publication Date:
Other Number(s):
mp-560303
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; BaCa2C2(O3F)2; Ba-C-Ca-F-O
OSTI Identifier:
1271378
DOI:
https://doi.org/10.17188/1271378

Citation Formats

The Materials Project. Materials Data on BaCa2C2(O3F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271378.
The Materials Project. Materials Data on BaCa2C2(O3F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1271378
The Materials Project. 2020. "Materials Data on BaCa2C2(O3F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1271378. https://www.osti.gov/servlets/purl/1271378. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1271378,
title = {Materials Data on BaCa2C2(O3F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCa2C2(O3F)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to six O2- and four equivalent F1- atoms. There are two shorter (2.84 Å) and four longer (2.95 Å) Ba–O bond lengths. There are two shorter (2.81 Å) and two longer (2.91 Å) Ba–F bond lengths. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.52 Å. Both Ca–F bond lengths are 2.32 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1271378},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}