Materials Data on Ba2SnS4 by Materials Project
SnBa2S4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.54 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.63 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.39 Å. In the fourth Ba2+ site, Ba2+ is bonded to six S2- atoms to form distorted BaS6 pentagonal pyramids that share corners with four SnS4 tetrahedra and an edgeedge with one SnS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.13–3.34 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three equivalent BaS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.38–2.44 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one BaS6 pentagonal pyramid and an edgeedge with one BaS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.39–2.44 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and one Sn4+ atom to form distorted SBa4Sn trigonal bipyramids that share corners with two equivalent SBa3Sn tetrahedra, corners with two equivalent SBa4Sn trigonal bipyramids, an edgeedge with one SBa3Sn tetrahedra, and an edgeedge with one SBa4Sn trigonal bipyramid. In the second S2- site, S2- is bonded to four Ba2+ and one Sn4+ atom to form distorted SBa4Sn trigonal bipyramids that share a cornercorner with one SBa3Sn tetrahedra, corners with two equivalent SBa4Sn trigonal bipyramids, an edgeedge with one SBa3Sn tetrahedra, and an edgeedge with one SBa4Sn trigonal bipyramid. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded to three Ba2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SBa3Sn tetrahedra. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom.
- 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:
- 1264673
- Report Number(s):
- mp-540689
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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