Materials Data on K2ScSn(AsO4)3 by Materials Project

K2ScSn(AsO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.12 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.36 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.13 Å) Sc–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Sn–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There is two shorter (1.70 Å) and two longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sn4+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sn4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one As5+ atom.