Materials Data on KTaP4O13 by Materials Project

KTaP4O13 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra and faces with two equivalent KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.64–2.92 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.94–2.01 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 TaO6 octahedra, corners with two equivalent KO7 pentagonal bipyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent KO7 pentagonal bipyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra, a cornercorner with one KO7 pentagonal bipyramid, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra, corners with two equivalent KO7 pentagonal bipyramids, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom.