Materials Data on PbC2S2(N2Cl)2 by Materials Project
PbC2S2(N2Cl)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four PbC2S2(N2Cl)2 ribbons oriented in the (1, 0, 0) direction. Pb2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Cl1- atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Pb–S bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.49–2.85 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one S2- atom. Both C–N bond lengths are 1.41 Å. The C–S bond length is 1.58 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.29 Å. In the third N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. In the fourth N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ and one Cl1- atom. The S–Cl bond length is 3.87 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Pb2+, one N1-, and one Cl1- atom. The S–Cl bond length is 3.22 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pb2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two S2- atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1663409
- Report Number(s):
- mp-1198665
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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