Materials Data on SbAsH6(CF4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1720699· OSTI ID:1720699

AsH6(CF)2SbF6 crystallizes in the orthorhombic Ibca space group. The structure is zero-dimensional and consists of eight AsH6(CF)2 clusters and eight SbF6 clusters. In each AsH6(CF)2 cluster, C4+ is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.91 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. As3- is bonded in a distorted tetrahedral geometry to two equivalent C4+ and two equivalent F1- atoms. Both As–F bond lengths are 1.73 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one As3- atom. In each SbF6 cluster, Sb3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3- 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: 1720699
• Report Number(s): mp-1200260
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-C-F-H-Sb
SbAsH6(CF4)2
crystal structure