U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs3Re6Se8(Cl3O)2 by Materials Project
Abstract
Cs3Re6Se8(OCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to five Se2-, one O2-, and five Cl1- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.03 Å. The Cs–O bond length is 3.18 Å. There are a spread of Cs–Cl bond distances ranging from 3.55–4.04 Å. In the second Cs1+ site, Cs1+ is bonded to six Se2-, two equivalent O2-, and four Cl1- atoms to form distorted CsSe6Cl4O2 cuboctahedra that share corners with eight ReSe4Cl square pyramids, edges with four ReSe4Cl square pyramids, and faces with two equivalent ReSe4Cl square pyramids. There are a spread of Cs–Se bond distances ranging from 3.98–4.10 Å. Both Cs–O bond lengths are 3.59 Å. There are two shorter (3.46 Å) and two longer (3.62 Å) Cs–Cl bond lengths. There are three inequivalent Re+3.83+ sites. In the first Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share corners with two equivalent CsSe6Cl4O2 cuboctahedra, an edgeedge with one CsSe6Cl4O2 cuboctahedra, and edges with four ReSe4Cl square pyramids. There are two shorter (2.51more »
- Publication Date:
- Other Number(s):
- mp-1197752
- 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; Cl-Cs-O-Re-Se; Cs3Re6Se8(Cl3O)2; crystal structure
- OSTI Identifier:
- 1697308
- DOI:
- https://doi.org/10.17188/1697308
Citation Formats
Materials Data on Cs3Re6Se8(Cl3O)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1697308.
Materials Data on Cs3Re6Se8(Cl3O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1697308
2020.
"Materials Data on Cs3Re6Se8(Cl3O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1697308. https://www.osti.gov/servlets/purl/1697308. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1697308,
title = {Materials Data on Cs3Re6Se8(Cl3O)2 by Materials Project},
abstractNote = {Cs3Re6Se8(OCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to five Se2-, one O2-, and five Cl1- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.03 Å. The Cs–O bond length is 3.18 Å. There are a spread of Cs–Cl bond distances ranging from 3.55–4.04 Å. In the second Cs1+ site, Cs1+ is bonded to six Se2-, two equivalent O2-, and four Cl1- atoms to form distorted CsSe6Cl4O2 cuboctahedra that share corners with eight ReSe4Cl square pyramids, edges with four ReSe4Cl square pyramids, and faces with two equivalent ReSe4Cl square pyramids. There are a spread of Cs–Se bond distances ranging from 3.98–4.10 Å. Both Cs–O bond lengths are 3.59 Å. There are two shorter (3.46 Å) and two longer (3.62 Å) Cs–Cl bond lengths. There are three inequivalent Re+3.83+ sites. In the first Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share corners with two equivalent CsSe6Cl4O2 cuboctahedra, an edgeedge with one CsSe6Cl4O2 cuboctahedra, and edges with four ReSe4Cl square pyramids. There are two shorter (2.51 Å) and two longer (2.54 Å) Re–Se bond lengths. The Re–Cl bond length is 2.45 Å. In the second Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share a cornercorner with one CsSe6Cl4O2 cuboctahedra, an edgeedge with one CsSe6Cl4O2 cuboctahedra, and edges with four ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.58 Å. The Re–Cl bond length is 2.42 Å. In the third Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share a cornercorner with one CsSe6Cl4O2 cuboctahedra, edges with four ReSe4Cl square pyramids, and a faceface with one CsSe6Cl4O2 cuboctahedra. There are a spread of Re–Se bond distances ranging from 2.55–2.57 Å. The Re–Cl bond length is 2.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, three Re+3.83+, and one O2- atom. The Se–O bond length is 3.72 Å. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and three Re+3.83+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. O2- is bonded in a 1-coordinate geometry to two Cs1+, one Se2-, and three Cl1- atoms. There are a spread of O–Cl bond distances ranging from 3.12–3.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.83+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Re+3.83+, and two equivalent O2- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+, one Re+3.83+, and one O2- atom.},
doi = {10.17188/1697308},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}