Materials Data on H3PbS2N3 by Materials Project
PbN3H3S2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PbN3H3S2 clusters. Pb2+ is bonded in a 2-coordinate geometry to two N+0.33- atoms. There are one shorter (2.33 Å) and one longer (2.55 Å) Pb–N bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Pb2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.70 Å) N–S bond length. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Pb2+ and one S2- atom. The N–S bond length is 1.53 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+0.33- atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33- 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:
- 1287469
- Report Number(s):
- mp-722351
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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