Materials Data on CaSn2S5 by Materials Project

Dataset · Sun Jul 08 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1692457· OSTI ID:1692457

CaSn2S5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (2.99 Å) and two longer (3.53 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.85–3.37 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 pentagonal pyramids that share corners with two equivalent SnS6 octahedra, corners with two equivalent SnS6 pentagonal pyramids, a cornercorner with one SCa2Sn2S trigonal bipyramid, and edges with three equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Sn–S bond distances ranging from 2.62–2.82 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Sn–S bond distances ranging from 2.58–3.02 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Sn–S bond distances ranging from 2.51–3.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and two equivalent Sn4+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ca2+, two Sn4+, and one S2- atom to form distorted SCa2Sn2S trigonal bipyramids that share a cornercorner with one SnS6 pentagonal pyramid and corners with two equivalent SCa2Sn2S trigonal bipyramids. The S–S bond length is 2.08 Å. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sn4+, and one S2- 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: 1692457
• Report Number(s): mp-1100364
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-S-Sn
CaSn2S5
crystal structure