Materials Data on KVPO5 by Materials Project
KVOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.07 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.15 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of V–O bond distances ranging from 1.74–2.08 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of V–O bond distances ranging from 1.74–2.06 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two V4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two V4+ atoms.