Materials Data on TeC4S4N8(ClO4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1699207· OSTI ID:1699207

C2Te(N2S)2(CN2SO)2(ClO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C2Te(N2S)2 clusters, four CN2SO clusters, and four ClO3 clusters. In each C2Te(N2S)2 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+0.75+ atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N+0.75+ atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. There are four inequivalent N+0.75+ sites. In the first N+0.75+ site, N+0.75+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.75+ site, N+0.75+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.58 Å. In the third N+0.75+ site, N+0.75+ is bonded in a single-bond geometry to one C4+ atom. In the fourth N+0.75+ site, N+0.75+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.57 Å. Te4+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.44 Å) and one longer (2.55 Å) Te–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N+0.75+ and one Te4+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one N+0.75+ and one Te4+ atom. In each CN2SO cluster, C4+ is bonded in a linear geometry to two N+0.75+ atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N+0.75+ sites. In the first N+0.75+ site, N+0.75+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.75+ site, N+0.75+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.56 Å. S2- is bonded in a distorted bent 120 degrees geometry to one N+0.75+ and one O2- atom. The S–O bond length is 1.45 Å. O2- is bonded in a single-bond geometry to one S2- atom. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.

• 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: 1699207
• Report Number(s): mp-1205055
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-N-O-S-Te
TeC4S4N8(ClO4)2
crystal structure