Materials Data on Cu10Hg2Sb4S13 by Materials Project
Cu10Hg2Sb4S13 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.34 Å) Cu–S bond lengths. Hg2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.54 Å) and one longer (2.59 Å) Hg–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Cu1+ and two equivalent Hg2+ atoms to form corner-sharing SCu4Hg2 octahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Sb3+ atom to form SCu2HgSb tetrahedra that share a cornercorner with one SCu4Hg2 octahedra and corners with nine SCu2HgSb tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SCu4Hg2 octahedra and corners with nine SCu2HgSb tetrahedra. The corner-sharing octahedral tilt angles are 50°.
- 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:
- 1742127
- Report Number(s):
- mp-1226169
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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