Materials Data on ReS6N5Cl6 by Materials Project
ReS2(NCl3)2N3S4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four N3S4 clusters and four ReS2(NCl3)2 clusters. In each N3S4 cluster, there are three inequivalent N3+ sites. In the first N3+ site, N3+ 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 N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In each ReS2(NCl3)2 cluster, Re3+ is bonded in a 6-coordinate geometry to two N3+ and four Cl1- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Re–N bond length. There are a spread of Re–Cl bond distances ranging from 2.39–2.48 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted single-bond geometry to one Re3+ and one S2- atom. The N–S bond length is 1.53 Å. In the second N3+ site, N3+ is bonded in a distorted single-bond geometry to one Re3+ and one S2- atom. The N–S bond length is 1.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 2.08 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 2.11 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ 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:
- 1656333
- Report Number(s):
- mp-1202292
- Country of Publication:
- United States
- Language:
- English
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