Materials Data on Rb2CeCu3Te5 by Materials Project
Rb2CeCu3Te5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.62–3.95 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.61–4.02 Å. Ce3+ is bonded to seven Te2- atoms to form distorted CeTe7 pentagonal bipyramids that share corners with two equivalent CeTe7 pentagonal bipyramids, corners with eight CuTe4 tetrahedra, edges with two equivalent CeTe7 pentagonal bipyramids, and faces with four equivalent CuTe4 tetrahedra. There are a spread of Ce–Te bond distances ranging from 3.11–3.33 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CeTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with four CuTe4 tetrahedra, and faces with two equivalent CeTe7 pentagonal bipyramids. There are a spread of Cu–Te bond distances ranging from 2.60–2.81 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CeTe7 pentagonal bipyramids, corners with four equivalent CuTe4 tetrahedra, and edges with four CuTe4 tetrahedra. All Cu–Te bond lengths are 2.73 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Rb1+ and one Ce3+ atom. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to two Rb1+, three equivalent Ce3+, and four equivalent Cu+1.67+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to three Rb1+, one Ce3+, and four Cu+1.67+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Rb1+, one Ce3+, and four Cu+1.67+ atoms.