Materials Data on KSiSbO5 by Materials Project

Abstract

KSbOSiO4 crystallizes in the orthorhombic Pna2_1 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 2.72–3.18 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.50 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Si4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Si4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Si4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Si4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Si4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Si4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Si4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Si4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms.