U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr2CaI6 by Materials Project
Abstract
Sr2CaI6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn 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 SrI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six equivalent CaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are two shorter (3.30 Å) and four longer (3.32 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with six SrI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (3.28 Å) and four longer (3.31 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight SrI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (3.15 Å) and four longer (3.18 Å) Ca–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1-more »
- Authors:
- Publication Date:
- 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)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1290627
- Report Number(s):
- mp-756798
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Sr2CaI6; Ca-I-Sr
Citation Formats
The Materials Project. Materials Data on Sr2CaI6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290627.
The Materials Project. Materials Data on Sr2CaI6 by Materials Project. United States. https://doi.org/10.17188/1290627
The Materials Project. 2020.
"Materials Data on Sr2CaI6 by Materials Project". United States. https://doi.org/10.17188/1290627. https://www.osti.gov/servlets/purl/1290627.
@article{osti_1290627,
title = {Materials Data on Sr2CaI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2CaI6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn 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 SrI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six equivalent CaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are two shorter (3.30 Å) and four longer (3.32 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with six SrI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (3.28 Å) and four longer (3.31 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight SrI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (3.15 Å) and four longer (3.18 Å) Ca–I bond lengths. There are three 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 two equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom.},
doi = {10.17188/1290627},
url = {https://www.osti.gov/biblio/1290627},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}