Materials Data on Sn5(S2Cl)2 by Materials Project
Sn5(S2Cl)2 crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to four S2- and one Cl1- atom to form distorted SnS4Cl square pyramids that share corners with three equivalent SnS5Cl octahedra, corners with three equivalent SnS4Cl square pyramids, edges with three equivalent SnS5Cl octahedra, and edges with two equivalent SnS4Cl square pyramids. The corner-sharing octahedra tilt angles range from 88–90°. There are a spread of Sn–S bond distances ranging from 2.66–3.05 Å. The Sn–Cl bond length is 3.17 Å. In the second Sn2+ site, Sn2+ is bonded to five S2- and one Cl1- atom to form SnS5Cl octahedra that share corners with five equivalent SnS5Cl octahedra, corners with three equivalent SnS4Cl square pyramids, edges with two equivalent SnS5Cl octahedra, and edges with three equivalent SnS4Cl square pyramids. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Sn–S bond distances ranging from 2.65–3.14 Å. The Sn–Cl bond length is 3.18 Å. In the third Sn2+ site, Sn2+ is bonded in a 2-coordinate geometry to two equivalent S2- and two Cl1- atoms. Both Sn–S bond lengths are 3.06 Å. There are one shorter (2.53 Å) and one longer (2.62 Å) Sn–Cl bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sn2+ atoms. In the second S2- site, S2- is bonded to six Sn2+ atoms to form a mixture of edge and corner-sharing SSn6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Sn2+ 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:
- 1337304
- Report Number(s):
- mp-1014204
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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