DOI: 10.17188/1679279
title: Materials Data on Ti20Se19 by Materials Project

description: Ti20Se19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ti sites. In the first Ti site, Ti is bonded to six Se atoms to form distorted TiSe6 octahedra that share corners with nine TiSe6 octahedra, corners with three TiSe5 square pyramids, edges with four TiSe6 octahedra, an edgeedge with one TiSe5 square pyramid, an edgeedge with one TiSe5 trigonal bipyramid, and faces with two TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Ti–Se bond distances ranging from 2.54–2.76 Å. In the second Ti site, Ti is bonded to six Se atoms to form distorted TiSe6 octahedra that share corners with eight TiSe6 octahedra, corners with three TiSe5 square pyramids, a cornercorner with one TiSe5 trigonal bipyramid, edges with four TiSe6 octahedra, edges with two TiSe5 square pyramids, a faceface with one TiSe6 octahedra, and a faceface with one TiSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Ti–Se bond distances ranging from 2.54–2.76 Å. In the third Ti site, Ti is bonded to six Se atoms to form distorted TiSe6 octahedra that share corners with nine TiSe6 octahedra, corners with three TiSe5 square pyramids, edges with five TiSe6 octahedra, an edgeedge with one TiSe5 square pyramid, and faces with two TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Ti–Se bond distances ranging from 2.54–2.76 Å. In the fourth Ti site, Ti is bonded to six Se atoms to form distorted TiSe6 octahedra that share corners with nine TiSe6 octahedra, corners with two TiSe5 square pyramids, a cornercorner with one TiSe5 trigonal bipyramid, edges with five TiSe6 octahedra, an edgeedge with one TiSe5 square pyramid, and faces with two TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ti–Se bond distances ranging from 2.55–2.75 Å. In the fifth Ti site, Ti is bonded to six Se atoms to form distorted TiSe6 octahedra that share corners with nine TiSe6 octahedra, a cornercorner with one TiSe5 square pyramid, corners with two equivalent TiSe5 trigonal bipyramids, edges with five TiSe6 octahedra, an edgeedge with one TiSe5 square pyramid, and faces with two TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Ti–Se bond distances ranging from 2.54–2.79 Å. In the sixth Ti site, Ti is bonded to six Se atoms to form distorted TiSe6 octahedra that share corners with nine TiSe6 octahedra, corners with three TiSe5 square pyramids, edges with four TiSe6 octahedra, an edgeedge with one TiSe5 square pyramid, an edgeedge with one TiSe5 trigonal bipyramid, and faces with two TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Ti–Se bond distances ranging from 2.55–2.76 Å. In the seventh Ti site, Ti is bonded to six Se atoms to form distorted TiSe6 octahedra that share corners with seven TiSe6 octahedra, corners with five TiSe5 square pyramids, edges with four TiSe6 octahedra, edges with two TiSe5 square pyramids, and faces with two TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Ti–Se bond distances ranging from 2.54–2.77 Å. In the eighth Ti site, Ti is bonded to six Se atoms to form distorted TiSe6 octahedra that share corners with nine TiSe6 octahedra, corners with three TiSe5 square pyramids, edges with four TiSe6 octahedra, edges with two TiSe5 square pyramids, and faces with two TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Ti–Se bond distances ranging from 2.54–2.75 Å. In the ninth Ti site, Ti is bonded to six Se atoms to form distorted TiSe6 octahedra that share corners with ten TiSe6 octahedra, a cornercorner with one TiSe5 square pyramid, a cornercorner with one TiSe5 trigonal bipyramid, edges with five TiSe6 octahedra, an edgeedge with one TiSe5 square pyramid, and faces with two TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ti–Se bond distances ranging from 2.54–2.75 Å. In the tenth Ti site, Ti is bonded to six Se atoms to form distorted TiSe6 octahedra that share corners with ten TiSe6 octahedra, corners with two TiSe5 square pyramids, edges with five TiSe6 octahedra, an edgeedge with one TiSe5 trigonal bipyramid, and faces with two TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Ti–Se bond distances ranging from 2.55–2.76 Å. In the eleventh Ti site, Ti is bonded to six Se atoms to form distorted TiSe6 octahedra that share corners with seven TiSe6 octahedra, corners with five TiSe5 square pyramids, edges with three TiSe6 octahedra, edges with two TiSe5 square pyramids, an edgeedge with one TiSe5 trigonal bipyramid, a faceface with one TiSe6 octahedra, and a faceface with one TiSe5 square pyramid. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–Se bond distances ranging from 2.53–2.76 Å. In the twelfth Ti site, Ti is bonded to six Se atoms to form distorted TiSe6 octahedra that share corners with seven TiSe6 octahedra, corners with four TiSe5 square pyramids, a cornercorner with one TiSe5 trigonal bipyramid, edges with three TiSe6 octahedra, edges with three TiSe5 square pyramids, and faces with two TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Ti–Se bond distances ranging from 2.55–2.76 Å. In the thirteenth Ti site, Ti is bonded to five Se atoms to form distorted TiSe5 square pyramids that share corners with nine TiSe6 octahedra, corners with three TiSe5 square pyramids, edges with four TiSe6 octahedra, an edgeedge with one TiSe5 square pyramid, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Ti–Se bond distances ranging from 2.54–2.74 Å. In the fourteenth Ti site, Ti is bonded to six Se atoms to form distorted TiSe6 octahedra that share corners with nine TiSe6 octahedra, corners with three TiSe5 square pyramids, edges with five TiSe6 octahedra, an edgeedge with one TiSe5 square pyramid, a faceface with one TiSe6 octahedra, and a faceface with one TiSe5 square pyramid. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Ti–Se bond distances ranging from 2.55–2.74 Å. In the fifteenth Ti site, Ti is bonded to five Se atoms to form distorted TiSe5 trigonal bipyramids that share corners with eight TiSe6 octahedra, corners with four TiSe5 square pyramids, edges with four TiSe6 octahedra, an edgeedge with one TiSe5 square pyramid, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Ti–Se bond distances ranging from 2.53–2.60 Å. In the sixteenth Ti site, Ti is bonded to five Se atoms to form distorted TiSe5 square pyramids that share corners with seven TiSe6 octahedra, corners with four TiSe5 square pyramids, a cornercorner with one TiSe5 trigonal bipyramid, edges with four TiSe6 octahedra, an edgeedge with one TiSe5 trigonal bipyramid, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ti–Se bond distances ranging from 2.61–2.77 Å. In the seventeenth Ti site, Ti is bonded to five Se atoms to form distorted TiSe5 square pyramids that share corners with eight TiSe6 octahedra, corners with three TiSe5 square pyramids, a cornercorner with one TiSe5 trigonal bipyramid, edges with four TiSe6 octahedra, an edgeedge with one TiSe5 square pyramid, and a faceface with one TiSe5 square pyramid. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Ti–Se bond distances ranging from 2.55–2.74 Å. In the eighteenth Ti site, Ti is bonded to five Se atoms to form distorted TiSe5 square pyramids that share corners with eight TiSe6 octahedra, corners with three TiSe5 square pyramids, a cornercorner with one TiSe5 trigonal bipyramid, edges with four TiSe6 octahedra, an edgeedge with one TiSe5 square pyramid, and a faceface with one TiSe5 square pyramid. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Ti–Se bond distances ranging from 2.55–2.68 Å. In the nineteenth Ti site, Ti is bonded to six Se atoms to form distorted TiSe6 octahedra that share corners with eight TiSe6 octahedra, corners with two TiSe5 square pyramids, corners with two equivalent TiSe5 trigonal bipyramids, edges with four TiSe6 octahedra, edges with two TiSe5 square pyramids, a faceface with one TiSe6 octahedra, and a faceface with one TiSe5 square pyramid. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–Se bond distances ranging from 2.56–2.79 Å. In the twentieth Ti site, Ti is bonded to five Se atoms to form distorted TiSe5 square pyramids that share corners with eight TiSe6 octahedra, corners with three TiSe5 square pyramids, a cornercorner with one TiSe5 trigonal bipyramid, edges with four TiSe6 octahedra, an edgeedge with one TiSe5 square pyramid, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ti–Se bond distances ranging from 2.54–2.69 Å. There are nineteen inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the third Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the fourth Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the fifth Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the sixth Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the seventh Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the eighth Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the ninth Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the tenth Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the eleventh Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the twelfth Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the thirteenth Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the fourteenth Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the fifteenth Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the sixteenth Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the seventeenth Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the eighteenth Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms. In the nineteenth Se site, Se is bonded in a 6-coordinate geometry to six Ti atoms.