Materials Data on AsSe(BrF2)3 by Materials Project

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

DOI:https://doi.org/10.17188/1752078· OSTI ID:1752078

AsSe(BrF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AsSe(BrF2)3 sheet oriented in the (1, 0, 0) direction. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent SeBr3F3 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. Se2- is bonded to three Br1+ and three F1- atoms to form distorted SeBr3F3 octahedra that share corners with three equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are two shorter (2.31 Å) and one longer (2.32 Å) Se–Br bond lengths. There are a spread of Se–F bond distances ranging from 2.77–3.04 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se2- 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: 1752078
• Report Number(s): mp-1214921
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Br-F-Se
AsSe(BrF2)3
crystal structure