Materials Data on K3TeP3O17 by Materials Project

Abstract

K3Te(PO5)3O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four oxygen molecules and one K3Te(PO5)3 framework. In the K3Te(PO5)3 framework, there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.73–2.97 Å. In the second K site, K is bonded to seven O atoms to form distorted KO7 pentagonal bipyramids that share corners with two equivalent KO7 pentagonal bipyramids, a cornercorner with one TeO4 tetrahedra, and corners with six PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.84–3.19 Å. In the third K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.64–3.16 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent KO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent KO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. Te is bonded to four O atoms to form TeO4 tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid. There is two shorter (1.82 Å) and two longer (1.88 Å) Te–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Te atom. In the second O site, O is bonded in a linear geometry to one K and one Te atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one Te atom. In the fourth O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a linear geometry to one K and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K and two P atoms. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom.