Materials Data on KZn2(PO4)2 by Materials Project

KZn2(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded to six O atoms to form distorted KO6 octahedra that share corners with four PO4 tetrahedra, corners with five ZnO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.69–3.02 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent KO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–72°. There are a spread of Zn–O bond distances ranging from 1.94–2.07 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent KO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Zn–O bond distances ranging from 1.93–1.98 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 three equivalent KO6 octahedra and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with five ZnO4 tetrahedra, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one K, one Zn, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one K, one Zn, and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one K, one Zn, and one P atom.