Materials Data on CaSbF5 by Materials Project
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 six F1- atoms to form distorted corner-sharing CaF6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Ca–F bond distances ranging from 2.23–2.38 Å. In the second Ca2+ site, Ca2+ is bonded to six F1- atoms to form distorted corner-sharing CaF6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Ca–F bond distances ranging from 2.24–2.39 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 2.03–2.79 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.03–2.36 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees 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 bent 150 degrees geometry to one Ca2+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Sb3+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1319812
- Report Number(s):
- mvc-16411
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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