Materials Data on CdAs2C4SN4(OF6)2 by Materials Project

Dataset · Sat May 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1281036· OSTI ID:1281036

CdC4AsN4S(OF3)2AsF6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AsF6 clusters and four CdC4AsN4S(OF3)2 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are four 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+ atom. In each CdC4AsN4S(OF3)2 cluster, Cd2+ is bonded in a 7-coordinate geometry to four N+2.50-, one O2-, and two equivalent F1- atoms. There are a spread of Cd–N bond distances ranging from 2.34–2.46 Å. The Cd–O bond length is 2.34 Å. Both Cd–F bond lengths are 2.62 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+2.50- atom. The C–N bond length is 1.16 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N+2.50- atom. The C–N bond length is 1.16 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one N+2.50- atom. The C–N bond length is 1.16 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are three inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one Cd2+ and one C4+ atom. In the second N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one Cd2+ and one C4+ atom. In the third N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one Cd2+ and one C4+ atom. S2- is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cd2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are four 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 distorted single-bond geometry to one Cd2+ and one As5+ atom. In the fourth 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: 1281036
• Report Number(s): mp-651073
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-C-Cd-F-N-O-S
CdAs2C4SN4(OF6)2
crystal structure