Materials Data on Ni2BiB(PO5)2 by Materials Project

Abstract

Ni2BBi(PO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.23 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There is one shorter (1.48 Å) and three longer (1.49 Å) B–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.47 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ni2+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ni2+, one B3+, and one Bi3+ atom.