U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaBiClO2 by Materials Project
Abstract
CaBiO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. There are one shorter (2.84 Å) and two longer (3.15 Å) Ca–Cl bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OCaBi3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCa3Bi tetrahedra. Cl1- is bonded in a 1-coordinate geometry to three equivalent Ca2+ atoms.
- Publication Date:
- Other Number(s):
- mp-553025
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Bi-Ca-Cl-O; CaBiClO2; crystal structure
- OSTI Identifier:
- 1267601
- DOI:
- https://doi.org/10.17188/1267601
Citation Formats
Materials Data on CaBiClO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267601.
Materials Data on CaBiClO2 by Materials Project. United States. doi:https://doi.org/10.17188/1267601
2020.
"Materials Data on CaBiClO2 by Materials Project". United States. doi:https://doi.org/10.17188/1267601. https://www.osti.gov/servlets/purl/1267601. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1267601,
title = {Materials Data on CaBiClO2 by Materials Project},
abstractNote = {CaBiO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. There are one shorter (2.84 Å) and two longer (3.15 Å) Ca–Cl bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OCaBi3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCa3Bi tetrahedra. Cl1- is bonded in a 1-coordinate geometry to three equivalent Ca2+ atoms.},
doi = {10.17188/1267601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}