Materials Data on AsSe(ClF2)3 by Materials Project

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

DOI:https://doi.org/10.17188/1268046· OSTI ID:1268046

AsSe(ClF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two AsSe(ClF2)3 ribbons oriented in the (0, 1, 0) direction. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.14 Å) and one longer (2.15 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Se4+ and one F1- atom. The Cl–F bond length is 2.94 Å. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Se4+ and one F1- atom. The Cl–F bond length is 2.96 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ 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 single-bond geometry to one As5+ and one Cl1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Cl1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ 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: 1268046
• Report Number(s): mp-554706
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cl-F-Se
AsSe(ClF2)3
crystal structure