DOI: 10.17188/1711158
title: Materials Data on K7Ti8(PO4)12 by Materials Project

description: K7Ti8(PO4)12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three 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 2.89–3.17 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 2.87–3.19 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 2.93–2.99 Å. There are four inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.05 Å) Ti–O bond lengths. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.03 Å. In the third Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.99 Å) Ti–O bond length. In the fourth Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.02 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–48°. There is one shorter (1.54 Å) and three longer (1.55 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–48°. There is one shorter (1.54 Å) and three longer (1.55 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–47°. All P–O bond lengths are 1.55 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–48°. All P–O bond lengths are 1.55 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.62+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti+3.62+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti+3.62+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti+3.62+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti+3.62+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti+3.62+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti+3.62+, and one P5+ atom.