DOI: 10.17188/1654803
title: Materials Data on Ti45Se16 by Materials Project

description: Ti45Se16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twenty-three inequivalent Ti sites. In the first Ti site, Ti is bonded in a linear geometry to two equivalent Se atoms. Both Ti–Se bond lengths are 2.61 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.62 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the third Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Se atoms. Both Ti–Se bond lengths are 2.57 Å. In the fourth 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 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 2.55–2.71 Å. In the sixth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.62 Å) and two longer (2.66 Å) Ti–Se bond lengths. 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 2.54–2.58 Å. In the eighth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.60 Å) and two longer (2.61 Å) Ti–Se bond lengths. In the ninth Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.54 Å) and one longer (2.62 Å) Ti–Se bond lengths. In the tenth 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 (2.67 Å) Ti–Se bond lengths. In the eleventh Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three Se atoms. There are two shorter (2.56 Å) and one longer (2.61 Å) Ti–Se bond lengths. In the twelfth 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 2.56–2.89 Å. In the thirteenth Ti site, Ti is bonded in a distorted single-bond geometry to one Se atom. The Ti–Se bond length is 2.74 Å. In the fourteenth 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 (2.70 Å) Ti–Se bond lengths. In the fifteenth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the sixteenth 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. In the seventeenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are three shorter (2.62 Å) and one longer (2.90 Å) Ti–Se bond lengths. In the eighteenth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two Se atoms. Both Ti–Ti bond lengths are 2.81 Å. There are one shorter (2.71 Å) and one longer (2.76 Å) Ti–Se bond lengths. In the nineteenth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two Se atoms. Both Ti–Ti bond lengths are 2.70 Å. There are one shorter (2.60 Å) and one longer (2.72 Å) Ti–Se bond lengths. In the twentieth Ti site, Ti is bonded in a 12-coordinate geometry to nine Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.75–3.02 Å. In the twenty-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 twenty-second Ti site, Ti is bonded in a distorted L-shaped geometry to three equivalent Ti and two equivalent Se atoms. Both Ti–Se bond lengths are 2.58 Å. In the twenty-third 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 2.59–2.88 Å. There are eight 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 9-coordinate geometry to nine Ti atoms. In the fourth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the fifth Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. 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.