Materials Data on CuBi3PbS6 by Materials Project
CuPbBi3S6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.40 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.31 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.23 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.75–3.44 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.49 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and four Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms. In the fourth S2- site, S2- is bonded to one Pb2+ and four Bi3+ atoms to form distorted edge-sharing SBi4Pb square pyramids. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ 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:
- 1704115
- Report Number(s):
- mp-1225857
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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