Materials Data on SbS(BrF2)3 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268733· OSTI ID:1268733

SbS(BrF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one SbS(BrF2)3 sheet oriented in the (1, 0, 0) direction. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. S2- is bonded in a 6-coordinate geometry to three Br1+ and three F1- atoms. There are one shorter (2.18 Å) and two longer (2.19 Å) S–Br bond lengths. There are a spread of S–F bond distances ranging from 2.91–3.28 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ 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: 1268733
• Report Number(s): mp-555288
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-F-S-Sb
SbS(BrF2)3
crystal structure