Materials Data on Ta4Se9I8 by Materials Project

Abstract

Ta4Se9I8 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Ta4Se9I8 clusters. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five Se+1.33- and two I1- atoms to form a mixture of face and corner-sharing TaSe5I2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.69 Å. There are one shorter (2.74 Å) and one longer (2.77 Å) Ta–I bond lengths. In the second Ta5+ site, Ta5+ is bonded to five Se+1.33- and two I1- atoms to form a mixture of face and corner-sharing TaSe5I2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.62–2.69 Å. Both Ta–I bond lengths are 2.75 Å. In the third Ta5+ site, Ta5+ is bonded to five Se+1.33- and two I1- atoms to form a mixture of face and corner-sharing TaSe5I2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.68 Å. There are one shorter (2.75 Å) and one longer (2.76 Å) Ta–I bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to five Se+1.33- and two I1- atoms to form a mixture of face and corner-sharing TaSe5I2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.68 Å. There are one shorter (2.77 Å) and one longer (2.83 Å) Ta–I bond lengths. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the third Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the fourth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the fifth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the sixth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to four Ta5+ atoms. In the eighth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the ninth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom.