Materials Data on Ti11Se4 by Materials Project

Abstract

Ti11Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seventeen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to ten Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.79–2.90 Å. In the second Ti site, Ti is bonded in a distorted L-shaped geometry to one Ti and two equivalent Se atoms. Both Ti–Se bond lengths are 2.59 Å. In the 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 2.59–2.72 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 2.52–2.63 Å. In the fifth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two Se atoms. There are one shorter (2.67 Å) and one longer (2.81 Å) Ti–Se bond lengths. In the sixth Ti site, Ti is bonded in a distorted single-bond geometry to two equivalent Ti and one Se atom. The Ti–Se bond length is 2.71 Å. In the seventh Ti site, Ti is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.69 Å. In the eighth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.63 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the ninth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.62 Å) and two longer (2.64 Å) Ti–Se bond lengths. In the tenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the eleventh Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are one shorter (2.56 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the twelfth 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 (2.74 Å) Ti–Se bond lengths. In the thirteenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Ti–Se bond lengths. In the fourteenth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Se atoms. Both Ti–Se bond lengths are 2.62 Å. In the fifteenth Ti site, Ti is bonded in a distorted linear geometry to two Se atoms. Both Ti–Se bond lengths are 2.66 Å. In the sixteenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. All Ti–Se bond lengths are 2.61 Å. In the seventeenth Ti site, Ti is bonded in a distorted single-bond geometry to one Se atom. The Ti–Se bond length is 2.72 Å. There are six 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 in a 8-coordinate geometry to eight Ti atoms. In the fifth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the sixth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms.