Materials Data on Cs7Cd3Br13 by Materials Project
Abstract
Cs7Cd3Br13 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are eleven inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.55–3.83 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the fourth Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. In the fifth Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-667295
- 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; Cs7Cd3Br13; Br-Cd-Cs
- OSTI Identifier:
- 1281491
- DOI:
- https://doi.org/10.17188/1281491
Citation Formats
The Materials Project. Materials Data on Cs7Cd3Br13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281491.
The Materials Project. Materials Data on Cs7Cd3Br13 by Materials Project. United States. doi:https://doi.org/10.17188/1281491
The Materials Project. 2020.
"Materials Data on Cs7Cd3Br13 by Materials Project". United States. doi:https://doi.org/10.17188/1281491. https://www.osti.gov/servlets/purl/1281491. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1281491,
title = {Materials Data on Cs7Cd3Br13 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs7Cd3Br13 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are eleven inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.55–3.83 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the fourth Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. In the fifth Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.55–3.83 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.55–3.83 Å. In the tenth Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the second Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the third Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to six Br1- atoms to form corner-sharing CdBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–Br bond lengths are 2.85 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cd2+ atom. In the second Br1- site, Br1- is bonded to five Cs1+ and one Cd2+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one Cd2+ atom. In the fourth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Cd2+ atoms to form BrCs4Cd2 octahedra that share corners with two equivalent BrCs4Cd2 octahedra and faces with eight equivalent BrCs5Cd octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1281491},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}