Materials Data on K3P11 by Materials Project

Abstract

K3P11 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven P+0.27- atoms. There are a spread of K–P bond distances ranging from 3.34–3.63 Å. In the second K1+ site, K1+ is bonded to seven P+0.27- atoms to form KP7 pentagonal bipyramids that share corners with four equivalent PK2P3 square pyramids, corners with eight PKP3 tetrahedra, and corners with six PK3P2 trigonal bipyramids. There are a spread of K–P bond distances ranging from 3.36–3.61 Å. There are six inequivalent P+0.27- sites. In the first P+0.27- site, P+0.27- is bonded to two K1+ and three P+0.27- atoms to form distorted PK2P3 square pyramids that share corners with two equivalent KP7 pentagonal bipyramids, a cornercorner with one PK2P3 square pyramid, corners with five PKP3 tetrahedra, corners with nine PK3P2 trigonal bipyramids, and an edgeedge with one PK3P2 trigonal bipyramid. There are a spread of P–P bond distances ranging from 2.17–2.27 Å. In the second P+0.27- site, P+0.27- is bonded to three K1+ and two P+0.27- atoms to form distorted PK3P2 trigonal bipyramids that share a cornercorner with one KP7 pentagonal bipyramid, corners with four equivalent PK2P3 square pyramids, corners with seven PKP3 tetrahedra, corners with seven PK3P2 trigonal bipyramids, and edges with two PK2P3 trigonal bipyramids. The P–P bond length is 2.18 Å. In the third P+0.27- site, P+0.27- is bonded to one K1+ and three P+0.27- atoms to form PKP3 tetrahedra that share corners with three equivalent KP7 pentagonal bipyramids, corners with two equivalent PK2P3 square pyramids, corners with two PKP3 tetrahedra, and corners with seven PK3P2 trigonal bipyramids. There are one shorter (2.18 Å) and one longer (2.26 Å) P–P bond lengths. In the fourth P+0.27- site, P+0.27- is bonded to two equivalent K1+ and three P+0.27- atoms to form PK2P3 trigonal bipyramids that share corners with two equivalent KP7 pentagonal bipyramids, corners with four equivalent PK2P3 square pyramids, corners with four PKP3 tetrahedra, corners with seven PK3P2 trigonal bipyramids, and an edgeedge with one PK3P2 trigonal bipyramid. There are one shorter (2.23 Å) and one longer (2.27 Å) P–P bond lengths. In the fifth P+0.27- site, P+0.27- is bonded to three K1+ and two equivalent P+0.27- atoms to form PK3P2 trigonal bipyramids that share corners with two equivalent PK2P3 square pyramids, corners with six PKP3 tetrahedra, corners with ten PK3P2 trigonal bipyramids, and edges with two equivalent PK2P3 square pyramids. In the sixth P+0.27- site, P+0.27- is bonded to one K1+ and three P+0.27- atoms to form distorted PKP3 tetrahedra that share a cornercorner with one KP7 pentagonal bipyramid, corners with three equivalent PK2P3 square pyramids, corners with two PKP3 tetrahedra, and corners with seven PK3P2 trigonal bipyramids.