Materials Data on BaSn3S4 by Materials Project
BaSn3S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing BaS6 pentagonal pyramids. There are a spread of Ba–S bond distances ranging from 3.11–3.56 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.03 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.53 Å) and two longer (2.69 Å) Sn–S bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.57 Å) and two longer (2.72 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ba2+ and three Sn2+ atoms to form distorted SBaSn3 tetrahedra that share corners with two equivalent SBa4Sn square pyramids, corners with four SBaSn3 tetrahedra, and edges with two equivalent SBa4Sn square pyramids. In the second S2- site, S2- is bonded to one Ba2+ and three Sn2+ atoms to form distorted SBaSn3 tetrahedra that share corners with four equivalent SBa4Sn square pyramids and corners with four SBaSn3 tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the fourth S2- site, S2- is bonded to four equivalent Ba2+ and one Sn2+ atom to form SBa4Sn square pyramids that share corners with four equivalent SBa4Sn square pyramids, corners with six SBaSn3 tetrahedra, edges with four equivalent SBa4Sn square pyramids, and edges with two equivalent SBaSn3 tetrahedra.
- 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:
- 1699531
- Report Number(s):
- mp-1227793
- Country of Publication:
- United States
- Language:
- English
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