Materials Data on SrCaI4 by Materials Project
SrCaI4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent SrI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Sr–I bond distances ranging from 3.14–3.44 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three SrI6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Sr–I bond distances ranging from 3.14–3.45 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four SrI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three SrI6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ca–I bond distances ranging from 2.99–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four SrI6 octahedra, edges with two equivalent SrI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ca–I bond distances ranging from 2.99–3.29 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a linear geometry to one Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to one Sr2+ and three Ca2+ atoms. In the fifth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Ca2+ atoms.
- 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:
- 1289535
- Report Number(s):
- mp-754730
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on SrCa2I6 by Materials Project
Materials Data on SrCa2I6 by Materials Project