Materials Data on KTiPO5 by Materials Project

Abstract

KTiOPO4 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 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.18 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 2.80–3.09 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ti–O bond distances ranging from 1.78–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ti–O bond distances ranging from 1.81–2.05 Å. There are two 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 47–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. 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 42–50°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Ti4+, and one P5+ atom.