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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3TeP3O17 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Te(PO7)2 by Materials Project

K3Te(PO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 2.77–3.18 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 TeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent KO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of K–O bond distances ranging from 2.70–3.02 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.20 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent KO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid and a cornercorner with one PO4 tetrahedra. There is three shorter (1.52 Å) and one longer (1.67 Å) P–O bond length. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent KO7 pentagonal bipyramids and edges with two equivalent KO7 pentagonal bipyramids. There is two shorter (1.92 Å) and four longer (1.93 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. All Te–O bond lengths are 1.93 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Te atom. In the third O site, O is bonded in a 3-coordinate geometry to two K and one Te atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two K and one Te atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Te atom. In the seventh O site, O is bonded in a single-bond geometry to one P and one O atom. The O–O bond length is 1.99 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the ninth O site, O is bonded in a distorted linear geometry to one K and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. 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 distorted single-bond geometry to two K and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two K and one O atom.

36 MATERIALS SCIENCE↗