Materials Data on K3B7PtO20 by Materials Project

Abstract

K3PtB7O20 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.26 Å. In the second K site, K is bonded to seven O atoms to form distorted KO7 pentagonal bipyramids that share a cornercorner with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of K–O bond distances ranging from 2.70–2.98 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share a cornercorner with one KO7 pentagonal bipyramid and corners with two BO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 1.85–2.04 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PtO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the fifth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PtO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one K, one Pt, and one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Pt and one B atom. In the third O site, O is bonded in a trigonal planar geometry to one Pt and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent K and two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one K and one B atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three K and one Pt atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to three K atoms.