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 to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with four equivalent SrI7 pentagonal bipyramids, an edgeedge with one SrI7 pentagonal bipyramid, and edges with four equivalent CaI5 trigonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.41–3.50 Å. Ca2+ is bonded to five I1- atoms to form CaI5 trigonal bipyramids that share edges with four equivalent SrI7 pentagonal bipyramids and an edgeedge with one CaI5 trigonal bipyramid. There are a spread of Ca–I bond distances ranging from 3.03–3.13 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a T-shaped geometry to two equivalent Sr2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-850279
- 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:
- 1308634
- DOI:
- https://doi.org/10.17188/1308634
Citation Formats
The Materials Project. Materials Data on SrCaI4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308634.
The Materials Project. Materials Data on SrCaI4 by Materials Project. United States. doi:https://doi.org/10.17188/1308634
The Materials Project. 2020.
"Materials Data on SrCaI4 by Materials Project". United States. doi:https://doi.org/10.17188/1308634. https://www.osti.gov/servlets/purl/1308634. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1308634,
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 to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with four equivalent SrI7 pentagonal bipyramids, an edgeedge with one SrI7 pentagonal bipyramid, and edges with four equivalent CaI5 trigonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.41–3.50 Å. Ca2+ is bonded to five I1- atoms to form CaI5 trigonal bipyramids that share edges with four equivalent SrI7 pentagonal bipyramids and an edgeedge with one CaI5 trigonal bipyramid. There are a spread of Ca–I bond distances ranging from 3.03–3.13 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a T-shaped geometry to two equivalent Sr2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom.},
doi = {10.17188/1308634},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}