Materials Data on Ti11CuP8 by Materials Project

Abstract

Ti11CuP8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are six inequivalent Ti+2.09+ sites. In the first Ti+2.09+ site, Ti+2.09+ is bonded to five P3- atoms to form distorted TiP5 trigonal bipyramids that share corners with two equivalent TiP6 octahedra, corners with eight TiP5 square pyramids, edges with two equivalent TiP5 square pyramids, and edges with eight TiP5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–P bond distances ranging from 2.47–2.51 Å. In the second Ti+2.09+ site, Ti+2.09+ is bonded to five P3- atoms to form TiP5 trigonal bipyramids that share corners with two equivalent TiP6 octahedra, corners with eight TiP5 square pyramids, corners with three equivalent TiP5 trigonal bipyramids, edges with two equivalent TiP5 square pyramids, edges with five TiP5 trigonal bipyramids, and a faceface with one TiP6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–P bond distances ranging from 2.45–2.56 Å. In the third Ti+2.09+ site, Ti+2.09+ is bonded to five P3- atoms to form distorted TiP5 square pyramids that share corners with two equivalent TiP6 octahedra, corners with eleven TiP5 trigonal bipyramids, an edgeedge with one TiP6 octahedra, edges with four TiP5 square pyramids, edges with two equivalent TiP5 trigonal bipyramids, and a faceface with one TiP5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–P bond distances ranging from 2.43–2.57 Å. In the fourth Ti+2.09+ site, Ti+2.09+ is bonded to five P3- atoms to form TiP5 square pyramids that share corners with ten TiP5 trigonal bipyramids, edges with two equivalent TiP6 octahedra, edges with four TiP5 square pyramids, and edges with four TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.46–2.51 Å. In the fifth Ti+2.09+ site, Ti+2.09+ is bonded to five P3- atoms to form distorted TiP5 trigonal bipyramids that share a cornercorner with one TiP6 octahedra, corners with five TiP5 square pyramids, corners with seven TiP5 trigonal bipyramids, edges with two equivalent TiP5 square pyramids, edges with five TiP5 trigonal bipyramids, and a faceface with one TiP5 square pyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–P bond distances ranging from 2.50–2.70 Å. In the sixth Ti+2.09+ site, Ti+2.09+ is bonded to six P3- atoms to form TiP6 octahedra that share corners with four equivalent TiP5 square pyramids, corners with ten TiP5 trigonal bipyramids, edges with two equivalent TiP6 octahedra, edges with six TiP5 square pyramids, and faces with two equivalent TiP5 trigonal bipyramids. There are two shorter (2.56 Å) and four longer (2.62 Å) Ti–P bond lengths. Cu1+ is bonded in a distorted square co-planar geometry to four P3- atoms. There are two shorter (2.46 Å) and two longer (2.78 Å) Cu–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to seven Ti+2.09+ and one Cu1+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to seven Ti+2.09+ atoms. In the third P3- site, P3- is bonded to seven Ti+2.09+ atoms to form a mixture of distorted edge and corner-sharing PTi7 pentagonal bipyramids. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to seven Ti+2.09+ and one Cu1+ atom.