Materials Data on KV2(PO5)3 by Materials Project
KV2(PO5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.66–3.28 Å. There are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.60–2.31 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.20 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 corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one V, and one P atom. In the second O site, O is bonded in a single-bond geometry to one K and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one V, and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one V, and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the tenth O site, O is bonded in a water-like geometry to one K and one V atom. In the eleventh O site, O is bonded in a single-bond geometry to one K and one V atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one V, and one P atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one K and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom.