Materials Data on Ba3AlP3 by Materials Project
Ba3AlP3 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 5-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.23–3.75 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 AlP4 tetrahedra, edges with eight equivalent BaP6 octahedra, and a faceface with one AlP4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–30°. There are a spread of Ba–P bond distances ranging from 3.30–3.56 Å. Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with eight equivalent BaP6 octahedra, an edgeedge with one AlP4 tetrahedra, and faces with two equivalent BaP6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are two shorter (2.43 Å) and two longer (2.44 Å) Al–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to six Ba2+ and two equivalent Al3+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Al3+ atom.