DOI: 10.17188/1714735
title: Materials Data on Ti17CuP12 by Materials Project

description: Ti17CuP12 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are thirty-five inequivalent Ti+2.06+ sites. In the first Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form distorted TiP5 square pyramids that share corners with two equivalent TiP6 octahedra, corners with four equivalent TiP5 square pyramids, corners with seven TiP5 trigonal bipyramids, an edgeedge with one TiP6 octahedra, edges with six TiP5 square pyramids, 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 2.43–2.58 Å. In the second Ti+2.06+ site, Ti+2.06+ 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 TiP5 trigonal bipyramids, and a faceface with one TiP5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–P bond distances ranging from 2.41–2.59 Å. In the third Ti+2.06+ site, Ti+2.06+ 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 TiP5 trigonal bipyramids, and a faceface with one TiP5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ti–P bond distances ranging from 2.41–2.59 Å. In the fourth Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form distorted TiP5 square pyramids that share corners with two equivalent TiP6 octahedra, corners with four TiP5 square pyramids, corners with seven TiP5 trigonal bipyramids, an edgeedge with one TiP6 octahedra, edges with six TiP5 square pyramids, 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 fifth Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form distorted TiP5 square pyramids that share corners with two equivalent TiP6 octahedra, corners with four equivalent TiP5 square pyramids, corners with seven TiP5 trigonal bipyramids, an edgeedge with one TiP6 octahedra, edges with six TiP5 square pyramids, 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 sixth Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form distorted TiP5 square pyramids that share corners with two equivalent TiP6 octahedra, corners with four TiP5 square pyramids, corners with seven TiP5 trigonal bipyramids, an edgeedge with one TiP6 octahedra, edges with six TiP5 square pyramids, 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 2.44–2.57 Å. In the seventh Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form TiP5 square pyramids that share corners with four equivalent TiP5 square pyramids, corners with six 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 2.47–2.52 Å. In the eighth Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form distorted 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 2.45–2.54 Å. In the ninth Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form distorted 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 2.45–2.54 Å. In the tenth Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form TiP5 square pyramids that share corners with four TiP5 square pyramids, corners with six 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 2.47–2.52 Å. In the eleventh Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form TiP5 square pyramids that share corners with four equivalent TiP5 square pyramids, corners with six 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 2.47–2.51 Å. In the twelfth Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form distorted TiP5 square pyramids that share corners with four TiP5 square pyramids, corners with six 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 2.47–2.52 Å. In the thirteenth Ti+2.06+ site, Ti+2.06+ 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 TiP5 square pyramids, and edges with eight TiP5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.47 Å) and three longer (2.51 Å) Ti–P bond lengths. In the fourteenth Ti+2.06+ site, Ti+2.06+ 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 TiP5 square pyramids, and edges with eight TiP5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.47 Å) and three longer (2.51 Å) Ti–P bond lengths. In the fifteenth Ti+2.06+ site, Ti+2.06+ 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 four TiP5 square pyramids, and edges with six TiP5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–P bond distances ranging from 2.48–2.51 Å. In the sixteenth Ti+2.06+ site, Ti+2.06+ 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 four TiP5 square pyramids, and edges with six TiP5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–P bond distances ranging from 2.48–2.51 Å. In the seventeenth Ti+2.06+ site, Ti+2.06+ 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 four TiP5 square pyramids, and edges with six 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 eighteenth Ti+2.06+ site, Ti+2.06+ 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 four TiP5 square pyramids, and edges with six 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 nineteenth Ti+2.06+ site, Ti+2.06+ is bonded to six P3- atoms to form TiP6 octahedra that share corners with eight TiP5 square pyramids, corners with six TiP5 trigonal bipyramids, edges with two equivalent TiP6 octahedra, edges with six TiP5 square pyramids, and faces with two TiP5 square pyramids. There are a spread of Ti–P bond distances ranging from 2.58–2.63 Å. In the twentieth Ti+2.06+ site, Ti+2.06+ is bonded to six P3- atoms to form TiP6 octahedra that share corners with eight TiP5 square pyramids, corners with six TiP5 trigonal bipyramids, edges with two equivalent TiP6 octahedra, edges with six TiP5 square pyramids, and faces with two equivalent TiP5 square pyramids. There are two shorter (2.58 Å) and four longer (2.62 Å) Ti–P bond lengths. In the twenty-first Ti+2.06+ site, Ti+2.06+ is bonded to six P3- atoms to form TiP6 octahedra that share corners with eight TiP5 square pyramids, corners with six TiP5 trigonal bipyramids, edges with two equivalent TiP6 octahedra, edges with six TiP5 square pyramids, and faces with two equivalent TiP5 square pyramids. There are two shorter (2.58 Å) and four longer (2.63 Å) Ti–P bond lengths. In the twenty-second Ti+2.06+ site, Ti+2.06+ is bonded to six P3- atoms to form TiP6 octahedra that share corners with four 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 TiP5 trigonal bipyramids. There are two shorter (2.59 Å) and four longer (2.66 Å) Ti–P bond lengths. In the twenty-third Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form distorted TiP5 trigonal bipyramids that share a cornercorner with one TiP6 octahedra, corners with eight TiP5 square pyramids, corners with four TiP5 trigonal bipyramids, edges with three TiP5 square pyramids, edges with four 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 2.50–2.72 Å. In the twenty-fourth Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form TiP5 trigonal bipyramids that share a cornercorner with one TiP6 octahedra, corners with six TiP5 square pyramids, corners with six 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 2.51–2.69 Å. In the twenty-fifth Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form distorted TiP5 trigonal bipyramids that share a cornercorner with one TiP6 octahedra, corners with six TiP5 square pyramids, corners with six 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 2.51–2.69 Å. In the twenty-sixth Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form distorted TiP5 trigonal bipyramids that share a cornercorner with one TiP6 octahedra, corners with seven TiP5 square pyramids, corners with five TiP5 trigonal bipyramids, edges with three TiP5 square pyramids, edges with four TiP5 trigonal bipyramids, and a faceface with one TiP5 square pyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ti–P bond distances ranging from 2.49–2.71 Å. In the twenty-seventh Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form distorted TiP5 trigonal bipyramids that share a cornercorner with one TiP6 octahedra, corners with seven TiP5 square pyramids, corners with five TiP5 trigonal bipyramids, edges with three TiP5 square pyramids, edges with four TiP5 trigonal bipyramids, and a faceface with one TiP5 square pyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ti–P bond distances ranging from 2.49–2.70 Å. In the twenty-eighth Ti+2.06+ site, Ti+2.06+ is bonded to five P3- atoms to form distorted TiP5