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Title: Materials Data on CaBiCO4F by Materials Project

Abstract

CaCBiO4F crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are two shorter (2.47 Å) and two longer (2.50 Å) Ca–O bond lengths. There are two shorter (2.31 Å) and two longer (2.40 Å) Ca–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.33 Å) C–O bond length. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and four equivalent Bi3+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra.

Publication Date:
Other Number(s):
mp-556666
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; CaBiCO4F; Bi-C-Ca-F-O
OSTI Identifier:
1269474
DOI:
https://doi.org/10.17188/1269474

Citation Formats

The Materials Project. Materials Data on CaBiCO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269474.
The Materials Project. Materials Data on CaBiCO4F by Materials Project. United States. doi:https://doi.org/10.17188/1269474
The Materials Project. 2020. "Materials Data on CaBiCO4F by Materials Project". United States. doi:https://doi.org/10.17188/1269474. https://www.osti.gov/servlets/purl/1269474. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1269474,
title = {Materials Data on CaBiCO4F by Materials Project},
author = {The Materials Project},
abstractNote = {CaCBiO4F crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are two shorter (2.47 Å) and two longer (2.50 Å) Ca–O bond lengths. There are two shorter (2.31 Å) and two longer (2.40 Å) Ca–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.33 Å) C–O bond length. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and four equivalent Bi3+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra.},
doi = {10.17188/1269474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}