Materials Data on TeC4S4(N2F)4 by Materials Project

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

DOI:https://doi.org/10.17188/1653938· OSTI ID:1653938

C4TeS4(N2F)4 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four C4TeS4(N2F)4 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.29 Å) and one longer (1.37 Å) C–N bond length. The C–S bond length is 1.85 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a water-like geometry to one C4+ and one F1- atom. The N–F bond length is 1.39 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the third N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.63 Å. In the fourth N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.56 Å) and two longer (2.77 Å) Te–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+, one Te4+, and one F1- atom. The S–F bond length is 1.63 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one N1- and one Te4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one N1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- 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: 1653938
• Report Number(s): mp-1179346
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-F-N-S-Te
TeC4S4(N2F)4
crystal structure