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Title: Materials Data on RbBi3Se5 by Materials Project

Abstract

RbBi3Se5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 3.56–3.85 Å. In the second 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 3.55–4.10 Å. In the third 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 3.48–3.73 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.83–3.21 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–68°. There are a spread of Bi–Se bond distances ranging from 2.85–3.16 Å. In the third Bi3+ site, Bi3+ is bonded tomore » six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Bi–Se bond distances ranging from 2.90–3.06 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–68°. There are a spread of Bi–Se bond distances ranging from 2.87–3.07 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Bi–Se bond distances ranging from 2.77–3.20 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.74–3.30 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Bi–Se bond distances ranging from 2.83–3.16 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form edge-sharing BiSe6 octahedra. There are two shorter (2.97 Å) and four longer (2.98 Å) Bi–Se bond lengths. In the ninth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Bi–Se bond distances ranging from 2.82–3.17 Å. In the tenth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.94 Å) and four longer (2.97 Å) Bi–Se bond lengths. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form SeRbBi4 trigonal bipyramids that share corners with two equivalent SeBi6 octahedra, a cornercorner with one SeRb2Bi3 square pyramid, corners with four SeRb2Bi3 trigonal bipyramids, and edges with five SeRbBi5 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Se2- site, Se2- is bonded to one Rb1+ and five Bi3+ atoms to form distorted SeRbBi5 octahedra that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with four SeRbBi5 octahedra, edges with two equivalent SeRb2Bi3 square pyramids, and edges with three SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with four SeRb2Bi3 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with three SeRb2Bi3 square pyramids, and edges with three SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the sixth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRbBi5 octahedra, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with six SeRbBi5 octahedra, and edges with five SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Bi3+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeRb2Bi3 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the eleventh Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share corners with four SeRb2Bi3 square pyramids, a cornercorner with one SeRbBi4 trigonal bipyramid, edges with two equivalent SeRbBi5 octahedra, and edges with four SeRb2Bi3 square pyramids. In the twelfth Se2- site, Se2- is bonded to two Rb1+ and three Bi3+ atoms to form SeRb2Bi3 trigonal bipyramids that share corners with two equivalent SeBi6 octahedra, a cornercorner with one SeRb2Bi3 square pyramid, corners with six SeRb2Bi3 trigonal bipyramids, edges with three equivalent SeBi6 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the thirteenth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form distorted SeRb2Bi3 square pyramids that share corners with two equivalent SeRbBi5 octahedra, corners with four SeRb2Bi3 square pyramids, a cornercorner with one SeRb2Bi3 trigonal bipyramid, edges with two equivalent SeBi6 octahedra, and edges with four SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 52°. In the fourteenth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRb2Bi3 square pyramid, corners with two equivalent SeRb2Bi3 trigonal bipyramids, edges with four equivalent SeBi6 octahedra, edges with four SeRb2Bi3 square pyramids, and edges with three equivalent SeRb2Bi3 trigonal bipyramids. In the fifteenth Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form distorted SeRbBi4 trigonal bipyramids that share corners with two equivalent SeRbBi5 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with four SeRb2Bi3 trigonal bipyramids, edges with three SeRbBi5 octahedra, and edges with two equivalent SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°.« less

Authors:
Publication Date:
Other Number(s):
mp-1209506
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; RbBi3Se5; Bi-Rb-Se
OSTI Identifier:
1747867
DOI:
https://doi.org/10.17188/1747867

Citation Formats

The Materials Project. Materials Data on RbBi3Se5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747867.
The Materials Project. Materials Data on RbBi3Se5 by Materials Project. United States. doi:https://doi.org/10.17188/1747867
The Materials Project. 2020. "Materials Data on RbBi3Se5 by Materials Project". United States. doi:https://doi.org/10.17188/1747867. https://www.osti.gov/servlets/purl/1747867. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1747867,
title = {Materials Data on RbBi3Se5 by Materials Project},
author = {The Materials Project},
abstractNote = {RbBi3Se5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 3.56–3.85 Å. In the second 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 3.55–4.10 Å. In the third 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 3.48–3.73 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.83–3.21 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–68°. There are a spread of Bi–Se bond distances ranging from 2.85–3.16 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Bi–Se bond distances ranging from 2.90–3.06 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–68°. There are a spread of Bi–Se bond distances ranging from 2.87–3.07 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Bi–Se bond distances ranging from 2.77–3.20 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.74–3.30 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Bi–Se bond distances ranging from 2.83–3.16 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form edge-sharing BiSe6 octahedra. There are two shorter (2.97 Å) and four longer (2.98 Å) Bi–Se bond lengths. In the ninth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Bi–Se bond distances ranging from 2.82–3.17 Å. In the tenth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.94 Å) and four longer (2.97 Å) Bi–Se bond lengths. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form SeRbBi4 trigonal bipyramids that share corners with two equivalent SeBi6 octahedra, a cornercorner with one SeRb2Bi3 square pyramid, corners with four SeRb2Bi3 trigonal bipyramids, and edges with five SeRbBi5 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Se2- site, Se2- is bonded to one Rb1+ and five Bi3+ atoms to form distorted SeRbBi5 octahedra that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with four SeRbBi5 octahedra, edges with two equivalent SeRb2Bi3 square pyramids, and edges with three SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with four SeRb2Bi3 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with three SeRb2Bi3 square pyramids, and edges with three SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the sixth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRbBi5 octahedra, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with six SeRbBi5 octahedra, and edges with five SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Bi3+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeRb2Bi3 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the eleventh Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share corners with four SeRb2Bi3 square pyramids, a cornercorner with one SeRbBi4 trigonal bipyramid, edges with two equivalent SeRbBi5 octahedra, and edges with four SeRb2Bi3 square pyramids. In the twelfth Se2- site, Se2- is bonded to two Rb1+ and three Bi3+ atoms to form SeRb2Bi3 trigonal bipyramids that share corners with two equivalent SeBi6 octahedra, a cornercorner with one SeRb2Bi3 square pyramid, corners with six SeRb2Bi3 trigonal bipyramids, edges with three equivalent SeBi6 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the thirteenth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form distorted SeRb2Bi3 square pyramids that share corners with two equivalent SeRbBi5 octahedra, corners with four SeRb2Bi3 square pyramids, a cornercorner with one SeRb2Bi3 trigonal bipyramid, edges with two equivalent SeBi6 octahedra, and edges with four SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 52°. In the fourteenth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRb2Bi3 square pyramid, corners with two equivalent SeRb2Bi3 trigonal bipyramids, edges with four equivalent SeBi6 octahedra, edges with four SeRb2Bi3 square pyramids, and edges with three equivalent SeRb2Bi3 trigonal bipyramids. In the fifteenth Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form distorted SeRbBi4 trigonal bipyramids that share corners with two equivalent SeRbBi5 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with four SeRb2Bi3 trigonal bipyramids, edges with three SeRbBi5 octahedra, and edges with two equivalent SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°.},
doi = {10.17188/1747867},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}