Materials Data on CdCu2Sn3S8 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1653008· OSTI ID:1653008

Cu2CdSn3S8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Cu–S bond distances ranging from 2.31–2.43 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are two shorter (2.66 Å) and four longer (2.67 Å) Cd–S bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.66 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.66 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four SnS6 octahedra. There are four shorter (2.59 Å) and two longer (2.67 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+, one Cd2+, and two Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, one Cd2+, and two Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+, one Cd2+, and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms.

• 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: 1653008
• Report Number(s): mp-1226867
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Cu-S-Sn
CdCu2Sn3S8
crystal structure