Materials Data on VCo2P2NO12 by Materials Project

Abstract

(VCo2(PO6)2)2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two ammonia molecules and one VCo2(PO6)2 framework. In the VCo2(PO6)2 framework, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four CoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of V–O bond distances ranging from 1.74–2.21 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four CoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of V–O bond distances ranging from 1.83–1.99 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two VO6 octahedra, corners with three PO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Co–O bond distances ranging from 1.61–2.14 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two VO6 octahedra, corners with three PO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Co–O bond distances ranging from 1.61–2.14 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two VO6 octahedra, corners with three PO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Co–O bond distances ranging from 1.62–2.20 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two VO6 octahedra, corners with three PO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Co–O bond distances ranging from 1.64–2.09 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 equivalent VO6 octahedra and corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There is three shorter (1.54 Å) and one longer (1.55 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 two equivalent VO6 octahedra and corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–59°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co2+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Co2+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Co2+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom.