Materials Data on Ti8Se3 by Materials Project

Abstract

Ti8Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are sixteen 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 (2.63 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a distorted single-bond geometry to one Se atom. The Ti–Se bond length is 2.71 Å. In the third Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.67 Å) and one longer (2.71 Å) Ti–Se bond lengths. In the fourth Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.55 Å) and one longer (2.63 Å) Ti–Se bond lengths. In the fifth Ti site, Ti is bonded in a distorted single-bond geometry to one Se atom. The Ti–Se bond length is 2.67 Å. In the sixth Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.55 Å) and one longer (2.64 Å) Ti–Se bond lengths. In the seventh Ti site, Ti is bonded to four Se atoms to form distorted corner-sharing TiSe4 trigonal pyramids. There are a spread of Ti–Se bond distances ranging from 2.62–2.69 Å. In the eighth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Ti–Se bond lengths. In the ninth 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 tenth Ti site, Ti is bonded in a linear geometry to two Se atoms. Both Ti–Se bond lengths are 2.64 Å. In the eleventh 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 2.64–2.93 Å. In the twelfth Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.64 Å) and one longer (2.73 Å) Ti–Se bond lengths. In the thirteenth Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are one shorter (2.59 Å) and two longer (2.64 Å) Ti–Se bond lengths. In the fourteenth 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 fifteenth 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 sixteenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.60 Å) and two longer (2.64 Å) Ti–Se bond lengths. There are six inequivalent Se sites. In the first Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. 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 9-coordinate geometry to nine 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 to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids.