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Title: Materials Data on Rb(SnSe2)2 by Materials Project

Abstract

Rb(SnSe2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.14 Å. There are four inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.50–2.61 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.54–2.61 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.48–2.63 Å. In the fourth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread ofmore » Sn–Se bond distances ranging from 2.77–3.22 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and two Sn+3.50+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Sn+3.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn+3.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sn+3.50+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to one Rb1+ and two Sn+3.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sn+3.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-505750
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; Rb(SnSe2)2; Rb-Se-Sn
OSTI Identifier:
1262734
DOI:
https://doi.org/10.17188/1262734

Citation Formats

The Materials Project. Materials Data on Rb(SnSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262734.
The Materials Project. Materials Data on Rb(SnSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1262734
The Materials Project. 2020. "Materials Data on Rb(SnSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1262734. https://www.osti.gov/servlets/purl/1262734. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1262734,
title = {Materials Data on Rb(SnSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb(SnSe2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.14 Å. There are four inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.50–2.61 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.54–2.61 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.48–2.63 Å. In the fourth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.77–3.22 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and two Sn+3.50+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Sn+3.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn+3.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sn+3.50+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to one Rb1+ and two Sn+3.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sn+3.50+ atoms.},
doi = {10.17188/1262734},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}