Materials Data on InAgSnS4 by Materials Project

Dataset · Sat May 09 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1707366· OSTI ID:1707366

AgInSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent InS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are two shorter (2.54 Å) and two longer (2.55 Å) Ag–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent AgS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent SnS6 octahedra. There are four shorter (2.65 Å) and two longer (2.68 Å) In–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent AgS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.59 Å) and four longer (2.63 Å) Sn–S 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 one Ag1+, one In3+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to one Ag1+, two equivalent In3+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SIn2AgSn trigonal pyramids.

• 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: 1707366
• Report Number(s): mp-1224048
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-In-S-Sn
InAgSnS4
crystal structure