Materials Data on K2V3P4O17 by Materials Project

Abstract

K2V3P4O17 crystallizes in the monoclinic Pc 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 2.96–3.28 Å. In the second 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 2.93–3.31 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. In the third V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.01 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 a cornercorner with one PO4 tetrahedra and corners with three VO5 trigonal bipyramids. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three VO5 trigonal bipyramids. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one V4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V4+ atom.