DOI: 10.17188/1667105
title: Materials Data on K4TiSn3(PO5)4 by Materials Project

description: K4TiSn3(PO5)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.12 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.08 Å. In the third 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 2.75–3.24 Å. In the fourth 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 2.72–3.22 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two SnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.83–2.15 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two SnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.00–2.15 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Sn–O bond distances ranging from 2.00–2.14 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Sn–O bond distances ranging from 1.99–2.19 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sn4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sn4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ti4+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sn4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sn4+, and one P5+ atom.