U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-556666
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- 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}
}