Materials Data on Ag3PS4 by Materials Project
Ag3PS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent PS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.61 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent PS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. There are one shorter (2.57 Å) and three longer (2.61 Å) Ag–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with twelve AgS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.06–2.09 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form corner-sharing SAg3P tetrahedra. In the second S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form corner-sharing SAg3P tetrahedra. In the third S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SAg3P trigonal pyramids.
- 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:
- 1188840
- Report Number(s):
- mp-12459
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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