U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2ZnI4 by Materials Project
Abstract
Cs2ZnI4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.86–4.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.49 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.86–4.41 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Cs–I bond distances ranging from 4.05–4.42 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.04–4.45 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Cs–I bond distances ranging from 4.03–4.24 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bondedmore »
- Publication Date:
- Other Number(s):
- mp-1204449
- 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; Cs-I-Zn; Cs2ZnI4; crystal structure
- OSTI Identifier:
- 1699959
- DOI:
- https://doi.org/10.17188/1699959
Citation Formats
Materials Data on Cs2ZnI4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699959.
Materials Data on Cs2ZnI4 by Materials Project. United States. doi:https://doi.org/10.17188/1699959
2020.
"Materials Data on Cs2ZnI4 by Materials Project". United States. doi:https://doi.org/10.17188/1699959. https://www.osti.gov/servlets/purl/1699959. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1699959,
title = {Materials Data on Cs2ZnI4 by Materials Project},
abstractNote = {Cs2ZnI4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.86–4.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.49 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.86–4.41 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Cs–I bond distances ranging from 4.05–4.42 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.04–4.45 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Cs–I bond distances ranging from 4.03–4.24 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Zn–I bond distances ranging from 2.63–2.65 Å. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Zn–I bond distances ranging from 2.63–2.65 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Zn–I bond distances ranging from 2.63–2.65 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to three Cs1+ and one Zn2+ atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to three Cs1+ and one Zn2+ atom. In the eighth I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the ninth I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the tenth I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the eleventh I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the twelfth I1- site, I1- is bonded in a distorted single-bond geometry to three Cs1+ and one Zn2+ atom.},
doi = {10.17188/1699959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}