Materials Data on RbB6S2(Cl3O2)2 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1652560
- Report Number(s):
- mp-1201123
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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