U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaBiF5 by Materials Project
Abstract
CaBiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four BiF6 octahedra, edges with two BiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Ca–F bond distances ranging from 2.21–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four BiF6 octahedra, edges with two BiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–38°. There are a spread of Ca–F bond distances ranging from 2.22–2.81 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Bi–F bond distances ranging from 2.24–2.32 Å. In the secondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-13928
- 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; CaBiF5; Bi-Ca-F
- OSTI Identifier:
- 1318999
- DOI:
- https://doi.org/10.17188/1318999
Citation Formats
The Materials Project. Materials Data on CaBiF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318999.
The Materials Project. Materials Data on CaBiF5 by Materials Project. United States. doi:https://doi.org/10.17188/1318999
The Materials Project. 2020.
"Materials Data on CaBiF5 by Materials Project". United States. doi:https://doi.org/10.17188/1318999. https://www.osti.gov/servlets/purl/1318999. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1318999,
title = {Materials Data on CaBiF5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaBiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four BiF6 octahedra, edges with two BiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Ca–F bond distances ranging from 2.21–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four BiF6 octahedra, edges with two BiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–38°. There are a spread of Ca–F bond distances ranging from 2.22–2.81 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Bi–F bond distances ranging from 2.24–2.32 Å. In the second Bi3+ site, Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Bi–F bond distances ranging from 2.23–2.32 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two Bi3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two Bi3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom.},
doi = {10.17188/1318999},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}