Materials Data on KVAsO5 by Materials Project
KVAsO5 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 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.51 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 2.70–3.26 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 AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of V–O bond distances ranging from 1.73–2.09 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V4+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one V4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one V4+, and one As5+ atom.