Materials Data on TaTe4Ru by Materials Project

Abstract

TaRuTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaRuTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent RuTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.70–2.97 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent RuTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.69–2.94 Å. There are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to six Te2- atoms to form distorted RuTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four RuTe6 octahedra. There are a spread of Ru–Te bond distances ranging from 2.68–2.75 Å. In the second Ru3+ site, Ru3+ is bonded to six Te2- atoms to form distorted RuTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four RuTe6 octahedra. There are a spread of Ru–Te bond distances ranging from 2.69–2.76 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ru3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ru3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ru3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ru3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ru3+ atom. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ru3+ atom.