U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSbF5 by Materials Project
Abstract
CaSbF5 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 SbF6 octahedra, edges with two SbF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Ca–F bond distances ranging from 2.22–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four SbF6 octahedra, edges with two SbF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–41°. There are a spread of Ca–F bond distances ranging from 2.22–2.78 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent SbF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–F bond distances ranging from 2.14–2.32 Å. In the secondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-15791
- 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; CaSbF5; Ca-F-Sb
- OSTI Identifier:
- 1319536
- DOI:
- https://doi.org/10.17188/1319536
Citation Formats
The Materials Project. Materials Data on CaSbF5 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1319536.
The Materials Project. Materials Data on CaSbF5 by Materials Project. United States. doi:https://doi.org/10.17188/1319536
The Materials Project. 2014.
"Materials Data on CaSbF5 by Materials Project". United States. doi:https://doi.org/10.17188/1319536. https://www.osti.gov/servlets/purl/1319536. Pub date:Thu Feb 06 00:00:00 EST 2014
@article{osti_1319536,
title = {Materials Data on CaSbF5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSbF5 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 SbF6 octahedra, edges with two SbF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Ca–F bond distances ranging from 2.22–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four SbF6 octahedra, edges with two SbF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–41°. There are a spread of Ca–F bond distances ranging from 2.22–2.78 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent SbF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–F bond distances ranging from 2.14–2.32 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent SbF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–F bond distances ranging from 2.15–2.33 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 Sb3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sb3+ atom.},
doi = {10.17188/1319536},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Feb 06 00:00:00 EST 2014},
month = {Thu Feb 06 00:00:00 EST 2014}
}