U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SrCaI4 by Materials Project
Abstract
SrCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.34–4.01 Å. Ca2+ is bonded to six I1- atoms to form a mixture of distorted corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ca–I bond distances ranging from 3.10–3.26 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-752419
- 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:
- 1288546
- DOI:
- https://doi.org/10.17188/1288546
Citation Formats
The Materials Project. Materials Data on SrCaI4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288546.
The Materials Project. Materials Data on SrCaI4 by Materials Project. United States. doi:https://doi.org/10.17188/1288546
The Materials Project. 2020.
"Materials Data on SrCaI4 by Materials Project". United States. doi:https://doi.org/10.17188/1288546. https://www.osti.gov/servlets/purl/1288546. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288546,
title = {Materials Data on SrCaI4 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.34–4.01 Å. Ca2+ is bonded to six I1- atoms to form a mixture of distorted corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ca–I bond distances ranging from 3.10–3.26 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom.},
doi = {10.17188/1288546},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}