Materials Data on Na4Sn3S8 by Materials Project
Na4Sn3S8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.58 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form NaS5 trigonal bipyramids that share corners with three equivalent SnS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, corners with three equivalent SnS5 trigonal bipyramids, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Na–S bond distances ranging from 2.77–2.93 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share a cornercorner with one SnS4 tetrahedra, corners with three equivalent NaS5 trigonal bipyramids, an edgeedge with one NaS5 trigonal bipyramid, and edges with two equivalent SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.44–2.64 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS5 trigonal bipyramids and corners with six equivalent NaS5 trigonal bipyramids. There are two shorter (2.38 Å) and two longer (2.50 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Na1+ and two equivalent Sn4+ atoms to form distorted SNa3Sn2 square pyramids that share corners with four equivalent SNa4Sn trigonal bipyramids, edges with two equivalent SNa3Sn2 square pyramids, and an edgeedge with one SNa4Sn trigonal bipyramid. In the second S2- site, S2- is bonded to four Na1+ and one Sn4+ atom to form distorted SNa4Sn trigonal bipyramids that share corners with four equivalent SNa3Sn2 square pyramids, a cornercorner with one SNa4Sn trigonal bipyramid, an edgeedge with one SNa3Sn2 square pyramid, and edges with two equivalent SNa4Sn trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to two Na1+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Na1+ and two Sn4+ 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:
- 1204114
- Report Number(s):
- mp-29626
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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