DOI: 10.17188/1283570
title: Materials Data on Ti45Se16 by Materials Project

description: Ti45Se16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two Se atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Ti–Ti bond lengths. There are one shorter (2.70 Å) and one longer (2.73 Å) Ti–Se bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.63–2.66 Å. In the fourth Ti site, Ti is bonded to five Se atoms to form distorted edge-sharing TiSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.54–2.60 Å. In the fifth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Se atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Ti–Se bond lengths. In the sixth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.63–2.66 Å. In the seventh Ti site, Ti is bonded to five Se atoms to form distorted edge-sharing TiSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.54–2.60 Å. In the eighth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. All Ti–Se bond lengths are 2.64 Å. In the ninth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.57–2.87 Å. In the tenth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Se atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Ti–Se bond lengths. In the eleventh Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Ti–Se bond lengths. In the twelfth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Se atoms. Both Ti–Se bond lengths are 2.58 Å. In the thirteenth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two Se atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Ti–Ti bond lengths. There are one shorter (2.60 Å) and one longer (2.72 Å) Ti–Se bond lengths. In the fourteenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.61–2.63 Å. In the fifteenth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two equivalent Se atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Ti–Ti bond lengths. Both Ti–Se bond lengths are 2.56 Å. In the sixteenth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two Se atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Ti–Ti bond lengths. There are one shorter (2.60 Å) and one longer (2.71 Å) Ti–Se bond lengths. In the seventeenth Ti site, Ti is bonded in a 8-coordinate geometry to eight Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.71–2.87 Å. In the eighteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.60–2.89 Å. In the nineteenth Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.63 Å) and one longer (2.68 Å) Ti–Se bond lengths. In the twentieth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.61–2.89 Å. In the twenty-first Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two equivalent Se atoms. Both Ti–Se bond lengths are 2.56 Å. In the twenty-second Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.62 Å) and one longer (2.72 Å) Ti–Se bond lengths. In the twenty-third Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.65–2.67 Å. In the twenty-fourth Ti site, Ti is bonded in a linear geometry to two Se atoms. Both Ti–Se bond lengths are 2.63 Å. In the twenty-fifth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are one shorter (2.55 Å) and three longer (2.70 Å) Ti–Se bond lengths. In the twenty-sixth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are one shorter (2.65 Å) and three longer (2.66 Å) Ti–Se bond lengths. In the twenty-seventh Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.66 Å) and one longer (2.69 Å) Ti–Se bond lengths. In the twenty-eighth Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.65 Å) and one longer (2.69 Å) Ti–Se bond lengths. In the twenty-ninth Ti site, Ti is bonded in a distorted single-bond geometry to one Se atom. The Ti–Se bond length is 2.73 Å. In the thirtieth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.57–2.89 Å. In the thirty-first Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. All Ti–Se bond lengths are 2.64 Å. In the thirty-second Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three Se atoms. There are two shorter (2.58 Å) and one longer (2.60 Å) Ti–Se bond lengths. In the thirty-third Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.56 Å) and one longer (2.63 Å) Ti–Se bond lengths. In the thirty-fourth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.55–2.71 Å. In the thirty-fifth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.61–2.88 Å. In the thirty-sixth Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three Se atoms. There are two shorter (2.58 Å) and one longer (2.60 Å) Ti–Se bond lengths. In the thirty-seventh Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.62 Å) and one longer (2.71 Å) Ti–Se bond lengths. In the thirty-eighth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Ti–Se bond lengths. In the thirty-ninth Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.56 Å) and one longer (2.63 Å) Ti–Se bond lengths. In the fortieth Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.63 Å) and one longer (2.69 Å) Ti–Se bond lengths. In the forty-first Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two Se atoms. There are one shorter (2.70 Å) and one longer (2.73 Å) Ti–Se bond lengths. In the forty-second Ti site, Ti is bonded in a 8-coordinate geometry to eight Ti atoms. In the forty-third Ti site, Ti is bonded in a distorted single-bond geometry to one Se atom. The Ti–Se bond length is 2.73 Å. In the forty-fourth Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.60–2.90 Å. In the forty-fifth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Se atoms. Both Ti–Se bond lengths are 2.64 Å. There are sixteen inequivalent Se sites. In the first Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the third Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the fourth Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the fifth Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the sixth Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the seventh Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the eighth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the ninth Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the tenth Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the eleventh Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the twelfth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the thirteenth Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the fourteenth Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifteenth Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the sixteenth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms.