Materials Data on TeAs(BrF2)3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269898· OSTI ID:1269898

AsTe(BrF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent TeBr3F3 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. Te4+ is bonded to three Br1- and three F1- atoms to form distorted TeBr3F3 octahedra that share corners with three equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (2.47 Å) and two longer (2.48 Å) Te–Br bond lengths. There are a spread of Te–F bond distances ranging from 2.77–2.98 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The Br–F bond length is 3.12 Å. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Te4+ and one F1- atom. The Br–F bond length is 3.14 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Br1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Br1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ 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 Te4+ 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: 1269898
• Report Number(s): mp-557570
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Br-F-Te
TeAs(BrF2)3
crystal structure