Materials Data on AgSbPbS3 by Materials Project
AgPbSbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with four equivalent AgS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Ag–S bond distances ranging from 2.66–3.27 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with four equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with five equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Pb–S bond distances ranging from 2.91–3.07 Å. Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.54–3.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+, one Pb2+, and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing SAg3Sb2Pb octahedra. The corner-sharing octahedra tilt angles range from 6–14°. In the second S2- site, S2- is bonded to one Ag1+, three equivalent Pb2+, and two equivalent Sb3+ atoms to form distorted SAgSb2Pb3 octahedra that share corners with four equivalent SAgSb2Pb3 octahedra and edges with seven SAg3Sb2Pb octahedra. The corner-sharing octahedra tilt angles range from 8–12°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ag1+, two equivalent Pb2+, and one Sb3+ 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:
- 1277485
- Report Number(s):
- mp-605863
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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