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Title: Materials Data on Cs3(Cr5Se8)4 by Materials Project

Abstract

Cs3(Cr5Se8)4 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 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.50–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–3.80 Å. There are ten inequivalent Cr+3.05+ sites. In the first Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.47–2.67 Å. In the second Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.68 Å. In the third Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are amore » spread of Cr–Se bond distances ranging from 2.49–2.68 Å. In the fourth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.69 Å. In the fifth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the sixth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.50–2.65 Å. In the seventh Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the eighth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the ninth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.53–2.55 Å. In the tenth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.53–2.56 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr+3.05+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr+3.05+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr+3.05+ atoms. In the eighth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.05+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Cr+3.05+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Cr+3.05+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Cr+3.05+ atoms. In the sixteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Cr+3.05+ atoms.« less

Publication Date:
Other Number(s):
mp-1228215
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs3(Cr5Se8)4; Cr-Cs-Se
OSTI Identifier:
1742708
DOI:
https://doi.org/10.17188/1742708

Citation Formats

The Materials Project. Materials Data on Cs3(Cr5Se8)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742708.
The Materials Project. Materials Data on Cs3(Cr5Se8)4 by Materials Project. United States. doi:https://doi.org/10.17188/1742708
The Materials Project. 2020. "Materials Data on Cs3(Cr5Se8)4 by Materials Project". United States. doi:https://doi.org/10.17188/1742708. https://www.osti.gov/servlets/purl/1742708. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1742708,
title = {Materials Data on Cs3(Cr5Se8)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3(Cr5Se8)4 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 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.50–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–3.80 Å. There are ten inequivalent Cr+3.05+ sites. In the first Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.47–2.67 Å. In the second Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.68 Å. In the third Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.68 Å. In the fourth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.69 Å. In the fifth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the sixth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.50–2.65 Å. In the seventh Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the eighth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the ninth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.53–2.55 Å. In the tenth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.53–2.56 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr+3.05+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr+3.05+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr+3.05+ atoms. In the eighth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.05+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Cr+3.05+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Cr+3.05+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Cr+3.05+ atoms. In the sixteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Cr+3.05+ atoms.},
doi = {10.17188/1742708},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}