Materials Data on SiAg6HgSe6 by Materials Project
Ag6HgSiSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with six equivalent AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.71–2.82 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.62 Å) and one longer (2.67 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra, corners with four AgSe4 tetrahedra, and an edgeedge with one AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.70–2.80 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–2.64 Å. Hg2+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.51 Å) and one longer (2.58 Å) Hg–Se bond lengths. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with six AgSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.29–2.31 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ag1+ and one Si4+ atom to form corner-sharing SeSiAg3 tetrahedra. In the second Se2- site, Se2- is bonded to three Ag1+ and one Si4+ atom to form corner-sharing SeSiAg3 tetrahedra. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Ag1+ and one Hg2+ atom. In the fourth Se2- site, Se2- is bonded to three Ag1+ and one Si4+ atom to form distorted corner-sharing SeSiAg3 tetrahedra. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Ag1+ and one Hg2+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1700892
- Report Number(s):
- mp-1219355
- Country of Publication:
- United States
- Language:
- English
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