U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SrCaI4 by Materials Project
Abstract
SrCaI4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with six equivalent CaI6 octahedra, an edgeedge with one CaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Sr–I bond distances ranging from 3.28–3.32 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent CaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ca–I bond distances ranging from 3.16–3.22 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-754885
- 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; SrCaI4; Ca-I-Sr
- OSTI Identifier:
- 1289629
- DOI:
- https://doi.org/10.17188/1289629
Citation Formats
The Materials Project. Materials Data on SrCaI4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289629.
The Materials Project. Materials Data on SrCaI4 by Materials Project. United States. doi:https://doi.org/10.17188/1289629
The Materials Project. 2020.
"Materials Data on SrCaI4 by Materials Project". United States. doi:https://doi.org/10.17188/1289629. https://www.osti.gov/servlets/purl/1289629. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1289629,
title = {Materials Data on SrCaI4 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCaI4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with six equivalent CaI6 octahedra, an edgeedge with one CaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Sr–I bond distances ranging from 3.28–3.32 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent CaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ca–I bond distances ranging from 3.16–3.22 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1289629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}