Materials Data on KNa4Te2PdO22 by Materials Project

Abstract

KNa4PdTe2O22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.59–2.97 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.20–2.66 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.57 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.98 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. Pd is bonded to six O atoms to form PdO6 octahedra that share an edgeedge with one PdO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one TeO6 trigonal bipyramid. There are a spread of Pd–O bond distances ranging from 1.99–2.07 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form distorted TeO6 trigonal bipyramids that share an edgeedge with one PdO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.66 Å. In the second Te site, Te is bonded to six O atoms to form distorted TeO6 octahedra that share edges with two equivalent PdO6 octahedra. There are a spread of Te–O bond distances ranging from 1.85–2.21 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Na and one Te atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a single-bond geometry to one Te atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Te atom. In the fifth O site, O is bonded to one K, one Na, one Pd, and one Te atom to form distorted OKNaTePd trigonal pyramids that share a cornercorner with one ONa2TePd trigonal pyramid, an edgeedge with one OKNa2Te tetrahedra, and edges with two ONa2TePd trigonal pyramids. In the sixth O site, O is bonded to two Na, one Pd, and one Te atom to form distorted ONa2TePd trigonal pyramids that share a cornercorner with one OKNaTePd trigonal pyramid, an edgeedge with one OKNa2Te tetrahedra, and edges with two OKNaTePd trigonal pyramids. In the seventh O site, O is bonded to one K, one Na, one Pd, and one Te atom to form distorted OKNaTePd trigonal pyramids that share a cornercorner with one OKNa2Te tetrahedra, an edgeedge with one OKNa2Te tetrahedra, and edges with two OKNaTePd trigonal pyramids. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Pd, and one Te atom. In the ninth O site, O is bonded in a water-like geometry to one Pd and one Te atom. In the tenth O site, O is bonded to one K, two Na, and one Te atom to form a mixture of distorted edge and corner-sharing OKNa2Te tetrahedra. In the eleventh O site, O is bonded in a linear geometry to one Na and one Te atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and one Te atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.25 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.25 Å. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a water-like geometry to one K and one Na atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the twentieth O site, O is bonded in a distorted linear geometry to one K and one O atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one K and one O atom.