Materials Data on Zn3GaB6PO12 by Materials Project

Abstract

Zn3GaB6PO12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded in a 4-coordinate geometry to one P3- and three O2- atoms. The Zn–P bond length is 2.25 Å. There are one shorter (2.01 Å) and two longer (2.03 Å) Zn–O bond lengths. Ga3+ is bonded in a 4-coordinate geometry to one P3- and three equivalent O2- atoms. The Ga–P bond length is 2.26 Å. All Ga–O bond lengths are 1.94 Å. B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.53 Å) B–O bond length. P3- is bonded in a tetrahedral geometry to three equivalent Zn2+ and one Ga3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent B3+ atoms.