Materials Data on BaP10 by Materials Project

Abstract

BaP10 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve P+0.20- atoms. There are a spread of Ba–P bond distances ranging from 3.34–3.95 Å. There are eight inequivalent P+0.20- sites. In the first P+0.20- site, P+0.20- is bonded to one Ba2+ and three P+0.20- atoms to form PBaP3 tetrahedra that share corners with nine PBaP3 tetrahedra, corners with five PBa2P2 trigonal pyramids, and an edgeedge with one PBaP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.23–2.26 Å. In the second P+0.20- site, P+0.20- is bonded to two equivalent Ba2+ and two P+0.20- atoms to form PBa2P2 tetrahedra that share corners with fourteen PBaP3 tetrahedra, corners with eight PBa2P2 trigonal pyramids, and an edgeedge with one PBa2P2 trigonal pyramid. There are one shorter (2.16 Å) and one longer (2.17 Å) P–P bond lengths. In the third P+0.20- site, P+0.20- is bonded to one Ba2+ and three P+0.20- atoms to form PBaP3 tetrahedra that share corners with eleven PBaP3 tetrahedra and corners with four PBa2P2 trigonal pyramids. There are one shorter (2.21 Å) and two longer (2.24 Å) P–P bond lengths. In the fourth P+0.20- site, P+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and three P+0.20- atoms. In the fifth P+0.20- site, P+0.20- is bonded to two equivalent Ba2+ and two P+0.20- atoms to form distorted PBa2P2 trigonal pyramids that share corners with fourteen PBaP3 tetrahedra, corners with four PBa2P2 trigonal pyramids, an edgeedge with one PBa2P2 tetrahedra, and edges with two equivalent PBaP3 trigonal pyramids. The P–P bond length is 2.20 Å. In the sixth P+0.20- site, P+0.20- is bonded to one Ba2+ and three P+0.20- atoms to form PBaP3 tetrahedra that share corners with seven PBaP3 tetrahedra and corners with six PBa2P2 trigonal pyramids. In the seventh P+0.20- site, P+0.20- is bonded to one Ba2+ and three P+0.20- atoms to form distorted PBaP3 tetrahedra that share corners with ten PBaP3 tetrahedra and corners with four PBa2P2 trigonal pyramids. Both P–P bond lengths are 2.21 Å. In the eighth P+0.20- site, P+0.20- is bonded to one Ba2+ and three P+0.20- atoms to form distorted PBaP3 trigonal pyramids that share corners with nine PBaP3 tetrahedra, corners with two PBa2P2 trigonal pyramids, and edges with two PBaP3 trigonal pyramids.