skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on RbB6S2(Cl3O2)2 by Materials Project

Abstract

Rb2B11S4O8Cl11BCl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four chloroborane molecules and one Rb2B11S4O8Cl11 framework. In the Rb2B11S4O8Cl11 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to four O2- and six Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.19 Å. There are a spread of Rb–Cl bond distances ranging from 3.46–3.98 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to three O2- and nine Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.16–3.27 Å. There are a spread of Rb–Cl bond distances ranging from 3.52–3.94 Å. There are eleven inequivalent B2+ sites. In the first B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the second B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the third B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the fourth B2+ site, B2+ ismore » bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.79 Å. In the fifth B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the sixth B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the seventh B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the eighth B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.79 Å. In the ninth B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the tenth B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the eleventh B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. There are four inequivalent S+0.50+ sites. In the first S+0.50+ site, S+0.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S+0.50+ site, S+0.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the third S+0.50+ site, S+0.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the fourth S+0.50+ site, S+0.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S+0.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S+0.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S+0.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+0.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S+0.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S+0.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S+0.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S+0.50+ atom. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Rb1+ and one B2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to two Rb1+ and one B2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one B2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one B2+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one B2+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one B2+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one B2+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one B2+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one B2+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Rb1+ and one B2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to two Rb1+ and one B2+ atom.« less

Publication Date:
Other Number(s):
mp-1201123
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; RbB6S2(Cl3O2)2; B-Cl-O-Rb-S
OSTI Identifier:
1652560
DOI:
https://doi.org/10.17188/1652560

Citation Formats

The Materials Project. Materials Data on RbB6S2(Cl3O2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652560.
The Materials Project. Materials Data on RbB6S2(Cl3O2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1652560
The Materials Project. 2019. "Materials Data on RbB6S2(Cl3O2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1652560. https://www.osti.gov/servlets/purl/1652560. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652560,
title = {Materials Data on RbB6S2(Cl3O2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2B11S4O8Cl11BCl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four chloroborane molecules and one Rb2B11S4O8Cl11 framework. In the Rb2B11S4O8Cl11 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to four O2- and six Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.19 Å. There are a spread of Rb–Cl bond distances ranging from 3.46–3.98 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to three O2- and nine Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.16–3.27 Å. There are a spread of Rb–Cl bond distances ranging from 3.52–3.94 Å. There are eleven inequivalent B2+ sites. In the first B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the second B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the third B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the fourth B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.79 Å. In the fifth B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the sixth B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the seventh B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the eighth B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.79 Å. In the ninth B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the tenth B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the eleventh B2+ site, B2+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. There are four inequivalent S+0.50+ sites. In the first S+0.50+ site, S+0.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S+0.50+ site, S+0.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the third S+0.50+ site, S+0.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the fourth S+0.50+ site, S+0.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S+0.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S+0.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S+0.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+0.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S+0.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S+0.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S+0.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S+0.50+ atom. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Rb1+ and one B2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to two Rb1+ and one B2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one B2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one B2+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one B2+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one B2+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one B2+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one B2+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one B2+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Rb1+ and one B2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to two Rb1+ and one B2+ atom.},
doi = {10.17188/1652560},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}