Materials Data on K6V6P6O31 by Materials Project
K6V6P6O31 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four 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 2.85–3.27 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.28 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.08 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.38 Å. There are four inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.04 Å. In the second V+4.33+ site, V+4.33+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO5 square pyramid and corners with three PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.05 Å. In the third V+4.33+ site, V+4.33+ 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 42°. There are a spread of V–O bond distances ranging from 1.71–2.08 Å. In the fourth V+4.33+ site, V+4.33+ 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 42°. There are a spread of V–O bond distances ranging from 1.71–2.08 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V+4.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V+4.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V+4.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V+4.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V+4.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V+4.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.33+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one V+4.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one V+4.33+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent V+4.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent V+4.33+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+ and two P5+ atoms.