Materials Data on Ca2SnS4 by Materials Project

Abstract

Ca2SnS4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to five S2- atoms. There are one shorter (2.68 Å) and four longer (3.15 Å) Ca–S bond lengths. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.50 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of face, edge, and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°.