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Materials Data on SeS5(NCl)5 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1685364· OSTI ID:1685364
N4S5NSeCl5 is TlF-II structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four N4S5 clusters and four NSeCl5 clusters. In each N4S5 cluster, there are two inequivalent N+3.40+ sites. In the first N+3.40+ site, N+3.40+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the second N+3.40+ site, N+3.40+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+3.40+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+3.40+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+3.40+ atom. In each NSeCl5 cluster, N+3.40+ is bonded in a bent 120 degrees geometry to one Se2- and one Cl1- atom. The N–Se bond length is 1.98 Å. The N–Cl bond length is 1.65 Å. Se2- is bonded in a distorted square pyramidal geometry to one N+3.40+ and four Cl1- atoms. There are two shorter (2.36 Å) and two longer (2.44 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+3.40+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- 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:
1685364
Report Number(s):
mp-1209434
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Cl-N-S-Se
SeS5(NCl)5
crystal structure