U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2Cu2Sb2Se5 by Materials Project
Abstract
Cs2Cu2Sb2Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–3.99 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with two equivalent SbSe4 trigonal pyramids, edges with two CuSe4 tetrahedra, and an edgeedge with one SbSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.44–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, a cornercorner with one SbSe4 trigonal pyramid, edges with two CuSe4 tetrahedra, and an edgeedge with one SbSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.42–2.67 Å. There are two inequivalent Sb3+ sites. Inmore »
- Publication Date:
- Other Number(s):
- mp-1192085
- 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-Cu-Sb-Se; Cs2Cu2Sb2Se5; crystal structure
- OSTI Identifier:
- 1698718
- DOI:
- https://doi.org/10.17188/1698718
Citation Formats
Materials Data on Cs2Cu2Sb2Se5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698718.
Materials Data on Cs2Cu2Sb2Se5 by Materials Project. United States. doi:https://doi.org/10.17188/1698718
2020.
"Materials Data on Cs2Cu2Sb2Se5 by Materials Project". United States. doi:https://doi.org/10.17188/1698718. https://www.osti.gov/servlets/purl/1698718. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1698718,
title = {Materials Data on Cs2Cu2Sb2Se5 by Materials Project},
abstractNote = {Cs2Cu2Sb2Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–3.99 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with two equivalent SbSe4 trigonal pyramids, edges with two CuSe4 tetrahedra, and an edgeedge with one SbSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.44–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, a cornercorner with one SbSe4 trigonal pyramid, edges with two CuSe4 tetrahedra, and an edgeedge with one SbSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.42–2.67 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.55–2.69 Å. In the second Sb3+ site, Sb3+ is bonded to four Se2- atoms to form distorted SbSe4 trigonal pyramids that share corners with three CuSe4 tetrahedra and edges with two CuSe4 tetrahedra. There are a spread of Sb–Se bond distances ranging from 2.64–3.30 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+, three Cu1+, and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+, one Cu1+, and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one Cu1+, and two Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to four Cs1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing SeCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+, three Cu1+, and one Sb3+ atom.},
doi = {10.17188/1698718},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}