Materials Data on Sr2CaI6 by Materials Project
Sr2CaI6 crystallizes in the monoclinic P2_1/c 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 distorted SrI6 octahedra that share corners with five equivalent CaI6 octahedra and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Sr–I bond distances ranging from 3.27–3.48 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.21–3.87 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with five equivalent SrI6 octahedra and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Ca–I bond distances ranging from 3.15–3.30 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Sr2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Sr2+ 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:
- 1298490
- Report Number(s):
- mp-768734
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Sr2CaI6 by Materials Project
Materials Data on Sr2CaI6 by Materials Project