Materials Data on CaSnS3 by Materials Project

Dataset · Sat Jul 07 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1664132· OSTI ID:1664132

CaSnS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with two equivalent SnS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with six equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ca–S bond distances ranging from 2.85–2.90 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four equivalent SnS6 octahedra, corners with two equivalent CaS7 pentagonal bipyramids, edges with four equivalent SnS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.41 Å) and four longer (2.84 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ca2+ and four equivalent Sn4+ atoms to form SCaSn4 square pyramids that share corners with four equivalent SCaSn4 square pyramids, corners with six equivalent SCa3Sn tetrahedra, edges with four equivalent SCaSn4 square pyramids, and edges with four equivalent SCa3Sn tetrahedra. In the second S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with three equivalent SCaSn4 square pyramids, corners with ten equivalent SCa3Sn tetrahedra, edges with two equivalent SCaSn4 square pyramids, and edges with three equivalent SCa3Sn 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: 1664132
• Report Number(s): mp-1100329
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-S-Sn
CaSnS3
crystal structure