Materials Data on Ta7(Te12I5)2 by Materials Project

Abstract

Ta7(Te12I5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta7(Te12I5)2 sheet oriented in the (0, -1, 2) direction. there are four inequivalent Ta+4.86+ sites. In the first Ta+4.86+ site, Ta+4.86+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are six shorter (2.88 Å) and two longer (2.89 Å) Ta–Te bond lengths. In the second Ta+4.86+ site, Ta+4.86+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are three shorter (2.87 Å) and five longer (2.88 Å) Ta–Te bond lengths. In the third Ta+4.86+ site, Ta+4.86+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are a spread of Ta–Te bond distances ranging from 2.87–2.89 Å. In the fourth Ta+4.86+ site, Ta+4.86+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Ta–I bond distances ranging from 2.74–2.79 Å. There are twelve inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.86+ atoms. In the second Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ta+4.86+ and one I1- atom. The Te–I bond length is 3.26 Å. In the third Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ta+4.86+ and one I1- atom. The Te–I bond length is 3.33 Å. In the fourth Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.86+ atoms. In the fifth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.25 Å. In the sixth Te1- site, Te1- is bonded in a 2-coordinate geometry to two Ta+4.86+ atoms. In the seventh Te1- site, Te1- is bonded in a 2-coordinate geometry to two Ta+4.86+ atoms. In the eighth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.48 Å. In the ninth Te1- site, Te1- is bonded in a 2-coordinate geometry to two Ta+4.86+ atoms. In the tenth Te1- site, Te1- is bonded in a 5-coordinate geometry to two Ta+4.86+ atoms. In the eleventh Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.48 Å. In the twelfth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.22 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Te1- atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Te1- atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Ta+4.86+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Ta+4.86+ and one Te1- atom. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Ta+4.86+ and one Te1- atom.