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Title: Materials Data on RbSbSe2 by Materials Project

Abstract

RbSbSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing RbSe7 pentagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.51–3.83 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 3.44–3.96 Å. In the third Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing RbSe7 pentagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.49–3.85 Å. In the fourth 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 3.45–3.88 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–3.16 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spreadmore » of Sb–Se bond distances ranging from 2.60–2.96 Å. In the third Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.59–3.00 Å. In the fourth Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–3.13 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to four Rb1+ and two Sb3+ atoms to form distorted SeRb4Sb2 octahedra that share corners with two equivalent SeRb4Sb2 octahedra, a cornercorner with one SeRb3Sb2 trigonal bipyramid, edges with three equivalent SeRb4Sb2 octahedra, and edges with two equivalent SeRb3Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 17°. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sb3+ atoms. In the sixth Se2- site, Se2- is bonded to four Rb1+ and two Sb3+ atoms to form distorted SeRb4Sb2 octahedra that share corners with two equivalent SeRb4Sb2 octahedra, a cornercorner with one SeRb3Sb2 trigonal bipyramid, edges with three equivalent SeRb4Sb2 octahedra, and edges with two equivalent SeRb3Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. In the seventh Se2- site, Se2- is bonded to three Rb1+ and two Sb3+ atoms to form distorted SeRb3Sb2 trigonal bipyramids that share a cornercorner with one SeRb4Sb2 octahedra, corners with two equivalent SeRb3Sb2 trigonal bipyramids, edges with two equivalent SeRb4Sb2 octahedra, and an edgeedge with one SeRb3Sb2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the eighth Se2- site, Se2- is bonded to three Rb1+ and two Sb3+ atoms to form distorted SeRb3Sb2 trigonal bipyramids that share a cornercorner with one SeRb4Sb2 octahedra, corners with two equivalent SeRb3Sb2 trigonal bipyramids, edges with two equivalent SeRb4Sb2 octahedra, and an edgeedge with one SeRb3Sb2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°.« less

Publication Date:
Other Number(s):
mp-1189259
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; RbSbSe2; Rb-Sb-Se
OSTI Identifier:
1651675
DOI:
https://doi.org/10.17188/1651675

Citation Formats

The Materials Project. Materials Data on RbSbSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651675.
The Materials Project. Materials Data on RbSbSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1651675
The Materials Project. 2020. "Materials Data on RbSbSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1651675. https://www.osti.gov/servlets/purl/1651675. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1651675,
title = {Materials Data on RbSbSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbSbSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing RbSe7 pentagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.51–3.83 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 3.44–3.96 Å. In the third Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing RbSe7 pentagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.49–3.85 Å. In the fourth 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 3.45–3.88 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–3.16 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–2.96 Å. In the third Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.59–3.00 Å. In the fourth Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–3.13 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to four Rb1+ and two Sb3+ atoms to form distorted SeRb4Sb2 octahedra that share corners with two equivalent SeRb4Sb2 octahedra, a cornercorner with one SeRb3Sb2 trigonal bipyramid, edges with three equivalent SeRb4Sb2 octahedra, and edges with two equivalent SeRb3Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 17°. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sb3+ atoms. In the sixth Se2- site, Se2- is bonded to four Rb1+ and two Sb3+ atoms to form distorted SeRb4Sb2 octahedra that share corners with two equivalent SeRb4Sb2 octahedra, a cornercorner with one SeRb3Sb2 trigonal bipyramid, edges with three equivalent SeRb4Sb2 octahedra, and edges with two equivalent SeRb3Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. In the seventh Se2- site, Se2- is bonded to three Rb1+ and two Sb3+ atoms to form distorted SeRb3Sb2 trigonal bipyramids that share a cornercorner with one SeRb4Sb2 octahedra, corners with two equivalent SeRb3Sb2 trigonal bipyramids, edges with two equivalent SeRb4Sb2 octahedra, and an edgeedge with one SeRb3Sb2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the eighth Se2- site, Se2- is bonded to three Rb1+ and two Sb3+ atoms to form distorted SeRb3Sb2 trigonal bipyramids that share a cornercorner with one SeRb4Sb2 octahedra, corners with two equivalent SeRb3Sb2 trigonal bipyramids, edges with two equivalent SeRb4Sb2 octahedra, and an edgeedge with one SeRb3Sb2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°.},
doi = {10.17188/1651675},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}