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Title: Materials Data on Rb3Sb2I9 by Materials Project

Abstract

Rb3Sb2I9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.77–4.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.78–4.26 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.74–4.32 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.79–4.14 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.75–4.33 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.78–4.11 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bondedmore » to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Sb–I bond distances ranging from 2.90–3.24 Å. In the second Sb3+ site, Sb3+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–I bond distances ranging from 2.91–3.26 Å. In the third Sb3+ site, Sb3+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Sb–I bond distances ranging from 2.90–3.25 Å. In the fourth Sb3+ site, Sb3+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Sb–I bond distances ranging from 2.91–3.26 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded to three Rb1+ and two Sb3+ atoms to form distorted IRb3Sb2 trigonal bipyramids that share a cornercorner with one IRb2Sb2 tetrahedra, corners with two IRb3Sb2 trigonal bipyramids, edges with two equivalent IRb3Sb2 square pyramids, and an edgeedge with one IRb2Sb2 tetrahedra. In the second I1- site, I1- is bonded to three Rb1+ and two Sb3+ atoms to form distorted IRb3Sb2 trigonal bipyramids that share a cornercorner with one IRb3Sb2 square pyramid, a cornercorner with one IRb3Sb2 trigonal bipyramid, an edgeedge with one IRb2Sb2 tetrahedra, and edges with two equivalent IRb3Sb2 trigonal bipyramids. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Sb3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the seventh I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Sb3+ atom. In the eighth I1- site, I1- is bonded in a distorted see-saw-like geometry to three Rb1+ and one Sb3+ atom. In the ninth I1- site, I1- is bonded in a distorted square co-planar geometry to two Rb1+ and two Sb3+ atoms. In the tenth I1- site, I1- is bonded to two Rb1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing IRb2Sb2 tetrahedra. In the eleventh I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the twelfth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Sb3+ atom. In the thirteenth I1- site, I1- is bonded to three Rb1+ and two Sb3+ atoms to form distorted IRb3Sb2 trigonal bipyramids that share a cornercorner with one IRb3Sb2 square pyramid, corners with two equivalent IRb2Sb2 tetrahedra, a cornercorner with one IRb3Sb2 trigonal bipyramid, and edges with two equivalent IRb3Sb2 trigonal bipyramids. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fifteenth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the sixteenth I1- site, I1- is bonded to three Rb1+ and two Sb3+ atoms to form distorted IRb3Sb2 square pyramids that share corners with two IRb3Sb2 trigonal bipyramids, an edgeedge with one IRb2Sb2 tetrahedra, and edges with two equivalent IRb3Sb2 trigonal bipyramids. In the seventeenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Sb3+ atom. In the eighteenth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom.« less

Publication Date:
Other Number(s):
mp-1209693
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; Rb3Sb2I9; I-Rb-Sb
OSTI Identifier:
1749792
DOI:
https://doi.org/10.17188/1749792

Citation Formats

The Materials Project. Materials Data on Rb3Sb2I9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749792.
The Materials Project. Materials Data on Rb3Sb2I9 by Materials Project. United States. doi:https://doi.org/10.17188/1749792
The Materials Project. 2020. "Materials Data on Rb3Sb2I9 by Materials Project". United States. doi:https://doi.org/10.17188/1749792. https://www.osti.gov/servlets/purl/1749792. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1749792,
title = {Materials Data on Rb3Sb2I9 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3Sb2I9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.77–4.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.78–4.26 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.74–4.32 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.79–4.14 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.75–4.33 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.78–4.11 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Sb–I bond distances ranging from 2.90–3.24 Å. In the second Sb3+ site, Sb3+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–I bond distances ranging from 2.91–3.26 Å. In the third Sb3+ site, Sb3+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Sb–I bond distances ranging from 2.90–3.25 Å. In the fourth Sb3+ site, Sb3+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Sb–I bond distances ranging from 2.91–3.26 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded to three Rb1+ and two Sb3+ atoms to form distorted IRb3Sb2 trigonal bipyramids that share a cornercorner with one IRb2Sb2 tetrahedra, corners with two IRb3Sb2 trigonal bipyramids, edges with two equivalent IRb3Sb2 square pyramids, and an edgeedge with one IRb2Sb2 tetrahedra. In the second I1- site, I1- is bonded to three Rb1+ and two Sb3+ atoms to form distorted IRb3Sb2 trigonal bipyramids that share a cornercorner with one IRb3Sb2 square pyramid, a cornercorner with one IRb3Sb2 trigonal bipyramid, an edgeedge with one IRb2Sb2 tetrahedra, and edges with two equivalent IRb3Sb2 trigonal bipyramids. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Sb3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the seventh I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Sb3+ atom. In the eighth I1- site, I1- is bonded in a distorted see-saw-like geometry to three Rb1+ and one Sb3+ atom. In the ninth I1- site, I1- is bonded in a distorted square co-planar geometry to two Rb1+ and two Sb3+ atoms. In the tenth I1- site, I1- is bonded to two Rb1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing IRb2Sb2 tetrahedra. In the eleventh I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the twelfth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Sb3+ atom. In the thirteenth I1- site, I1- is bonded to three Rb1+ and two Sb3+ atoms to form distorted IRb3Sb2 trigonal bipyramids that share a cornercorner with one IRb3Sb2 square pyramid, corners with two equivalent IRb2Sb2 tetrahedra, a cornercorner with one IRb3Sb2 trigonal bipyramid, and edges with two equivalent IRb3Sb2 trigonal bipyramids. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fifteenth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the sixteenth I1- site, I1- is bonded to three Rb1+ and two Sb3+ atoms to form distorted IRb3Sb2 square pyramids that share corners with two IRb3Sb2 trigonal bipyramids, an edgeedge with one IRb2Sb2 tetrahedra, and edges with two equivalent IRb3Sb2 trigonal bipyramids. In the seventeenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Sb3+ atom. In the eighteenth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom.},
doi = {10.17188/1749792},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}