Materials Data on Ba7Ga4P9 by Materials Project

Abstract

Ba7Ga4P9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P+2.89- atoms. There are a spread of Ba–P bond distances ranging from 3.27–3.67 Å. In the second Ba2+ site, Ba2+ is bonded to seven P+2.89- atoms to form distorted BaP7 pentagonal bipyramids that share corners with five equivalent BaP7 pentagonal bipyramids, corners with five GaP4 tetrahedra, edges with three equivalent BaP7 pentagonal bipyramids, edges with two equivalent GaP4 tetrahedra, faces with two equivalent BaP7 pentagonal bipyramids, and a faceface with one GaP4 tetrahedra. There are a spread of Ba–P bond distances ranging from 3.22–3.55 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five P+2.89- atoms. There are one shorter (3.04 Å) and four longer (3.16 Å) Ba–P bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four P+2.89- atoms to form GaP4 tetrahedra that share corners with six equivalent BaP7 pentagonal bipyramids, corners with three GaP4 tetrahedra, and faces with two equivalent BaP7 pentagonal bipyramids. There are a spread of Ga–P bond distances ranging from 2.37–2.48 Å. In the second Ga3+ site, Ga3+ is bonded to four P+2.89- atoms to form GaP4 tetrahedra that share corners with four equivalent BaP7 pentagonal bipyramids, corners with two equivalent GaP4 tetrahedra, edges with four equivalent BaP7 pentagonal bipyramids, and an edgeedge with one GaP4 tetrahedra. There are a spread of Ga–P bond distances ranging from 2.43–2.48 Å. There are five inequivalent P+2.89- sites. In the first P+2.89- site, P+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ga3+ atoms. In the second P+2.89- site, P+2.89- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ga3+ atoms. In the third P+2.89- site, P+2.89- is bonded in a distorted trigonal planar geometry to five Ba2+ and two equivalent Ga3+ atoms. In the fourth P+2.89- site, P+2.89- is bonded in a 7-coordinate geometry to five Ba2+ and two Ga3+ atoms. In the fifth P+2.89- site, P+2.89- is bonded in a 7-coordinate geometry to six Ba2+ and one Ga3+ atom.