Materials Data on Ba2P7Cl by Materials Project

Abstract

Ba2P7Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to seven P+0.43- and three equivalent Cl1- atoms. There are a spread of Ba–P bond distances ranging from 3.39–3.48 Å. There are one shorter (3.18 Å) and two longer (3.60 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to eight P+0.43- and one Cl1- atom. There are a spread of Ba–P bond distances ranging from 3.34–3.59 Å. The Ba–Cl bond length is 3.22 Å. There are five inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Ba2+ and three P+0.43- atoms. There are one shorter (2.16 Å) and two longer (2.24 Å) P–P bond lengths. In the second P+0.43- site, P+0.43- is bonded to three Ba2+ and two P+0.43- atoms to form PBa3P2 trigonal bipyramids that share corners with two equivalent PBa3P2 square pyramids, corners with two equivalent PBaP3 tetrahedra, corners with two equivalent PBa3P2 trigonal bipyramids, corners with five equivalent ClBa4 trigonal pyramids, an edgeedge with one PBa3P2 square pyramid, edges with three equivalent PBa3P2 trigonal bipyramids, and an edgeedge with one ClBa4 trigonal pyramid. There are one shorter (2.15 Å) and one longer (2.18 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to one Ba2+ and three P+0.43- atoms to form PBaP3 tetrahedra that share corners with four equivalent PBa3P2 trigonal bipyramids and corners with three equivalent ClBa4 trigonal pyramids. The P–P bond length is 2.19 Å. In the fourth P+0.43- site, P+0.43- is bonded to three equivalent Ba2+ and two P+0.43- atoms to form distorted PBa3P2 square pyramids that share corners with two equivalent PBa3P2 square pyramids, corners with four equivalent PBa3P2 trigonal bipyramids, corners with three equivalent ClBa4 trigonal pyramids, edges with two equivalent PBa3P2 square pyramids, and edges with two equivalent PBa3P2 trigonal bipyramids. In the fifth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three P+0.43- atoms. The P–P bond length is 2.35 Å. Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 trigonal pyramids that share corners with three equivalent PBa3P2 square pyramids, corners with three equivalent PBaP3 tetrahedra, corners with ten equivalent PBa3P2 trigonal bipyramids, corners with two equivalent ClBa4 trigonal pyramids, edges with two equivalent PBa3P2 trigonal bipyramids, and edges with two equivalent ClBa4 trigonal pyramids.