Materials Data on V9(P2O7)8 by Materials Project

Abstract

V9(P2O7)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded to six O atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 1.91–2.11 Å. In the second V site, V is bonded to six O atoms to form distorted VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 1.84–2.40 Å. In the third V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one VO6 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.94–2.18 Å. In the fourth V site, V is bonded to six O atoms to form distorted VO6 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 1.78–2.48 Å. In the fifth 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 1.99–2.40 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one VO6 trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one VO6 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one VO6 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one VO6 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one VO6 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a water-like geometry to one V and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two V and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one V and 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 distorted bent 120 degrees geometry to one V and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a single-bond geometry to one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the nineteenth O site, O is bonded in a linear geometry to one V and one P atom. In the twentieth O site, O is bonded in a distorted T-shaped geometry to two V and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two V and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the twenty-fifth O site, O is bonded in a water-like geometry to one V and one P atom. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to two V and one P atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two V and one P atom.