Materials Data on As2PbS4 by Materials Project
PbAs2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.13 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.30–2.76 Å. In the second As3+ site, As3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.28–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Pb2+ and four As3+ atoms to form distorted edge-sharing SAs4Pb square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three equivalent As3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two equivalent As3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one As3+ atom.
- 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:
- 1195126
- Report Number(s):
- mp-19941
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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