U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr2CaI6 by Materials Project
Abstract
Sr2CaI6 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.34–3.66 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.42–3.57 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted tetrahedral geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.08 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted square co-planar geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.11 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ISr4more »
- Publication Date:
- Other Number(s):
- mp-771570
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-I-Sr; Sr2CaI6; crystal structure
- OSTI Identifier:
- 1300661
- DOI:
- https://doi.org/10.17188/1300661
Citation Formats
Materials Data on Sr2CaI6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1300661.
Materials Data on Sr2CaI6 by Materials Project. United States. doi:https://doi.org/10.17188/1300661
2020.
"Materials Data on Sr2CaI6 by Materials Project". United States. doi:https://doi.org/10.17188/1300661. https://www.osti.gov/servlets/purl/1300661. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1300661,
title = {Materials Data on Sr2CaI6 by Materials Project},
abstractNote = {Sr2CaI6 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.34–3.66 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.42–3.57 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted tetrahedral geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.08 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted square co-planar geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.11 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ISr4 tetrahedra.},
doi = {10.17188/1300661},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}