Materials Data on Rb3Bi2S2(ClO2)5 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1710528· OSTI ID:1710528

Rb3Bi2S2(O2Cl)5 crystallizes in the monoclinic P2_1 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 five O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.49 Å. There are a spread of Rb–Cl bond distances ranging from 3.53–3.64 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.37 Å. There are a spread of Rb–Cl bond distances ranging from 3.49–3.74 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.47 Å. There are a spread of Rb–Cl bond distances ranging from 3.42–3.80 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 8-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.44–2.82 Å. There are a spread of Bi–Cl bond distances ranging from 2.57–2.97 Å. In the second Bi5+ site, Bi5+ is bonded in a 8-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.45–2.79 Å. There are a spread of Bi–Cl bond distances ranging from 2.57–3.09 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.52 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Bi5+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Bi5+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Bi5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Bi5+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Bi5+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Bi5+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Rb1+ and one O2- atom. The O–O bond length is 1.24 Å. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and one O2- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Rb1+ and one Bi5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Rb1+ and one Bi5+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Rb1+ and two Bi5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Rb1+ and one Bi5+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Rb1+ and one Bi5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1710528
• Report Number(s): mp-1179804
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Cl-O-Rb-S
Rb3Bi2S2(ClO2)5
crystal structure