Materials Data on Ba3GaP3 by Materials Project

Abstract

Ba3GaP3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.24–3.64 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 octahedra that share corners with five equivalent BaP6 octahedra, corners with four equivalent GaP4 tetrahedra, edges with eight equivalent BaP6 octahedra, and a faceface with one GaP4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Ba–P bond distances ranging from 3.30–3.56 Å. Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with eight equivalent BaP6 octahedra, an edgeedge with one GaP4 tetrahedra, and faces with two equivalent BaP6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are two shorter (2.46 Å) and two longer (2.47 Å) Ga–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ga3+ atom.