Materials Data on CaSnS3 by Materials Project

Dataset · Mon Jul 20 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1311724· OSTI ID:1311724

The Materials Project

CaSnS3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are two shorter (2.78 Å) and four longer (2.85 Å) Ca–S bond lengths. Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S2- atoms. There are two shorter (2.55 Å) and two longer (3.14 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Ca2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ 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: 1311724
• Report Number(s): mp-866894
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CaSnS3
Ca-S-Sn