Materials Data on Cs3Hf2CuTe10 by Materials Project

Abstract

Cs3Hf2CuTe10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Cs–Te bond distances ranging from 3.84–4.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.41 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.41 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven Te+1.20- atoms to form HfTe7 pentagonal bipyramids that share an edgeedge with one HfTe7 pentagonal bipyramid, a faceface with one HfTe7 pentagonal bipyramid, and faces with two equivalent CuTe4 trigonal pyramids. There are a spread of Hf–Te bond distances ranging from 2.89–3.06 Å. In the second Hf4+ site, Hf4+ is bonded to seven Te+1.20- atoms to form distorted face-sharing HfTe7 pentagonal bipyramids. There are a spread of Hf–Te bond distances ranging from 2.87–3.07 Å. Cu1+ is bonded to four Te+1.20- atoms to form distorted CuTe4 trigonal pyramids that share an edgeedge with one CuTe4 trigonal pyramid and faces with two equivalent HfTe7 pentagonal bipyramids. There are a spread of Cu–Te bond distances ranging from 2.58–2.71 Å. There are ten inequivalent Te+1.20- sites. In the first Te+1.20- site, Te+1.20- is bonded in a 7-coordinate geometry to three Cs1+, two equivalent Hf4+, and two equivalent Cu1+ atoms. In the second Te+1.20- site, Te+1.20- is bonded in a 6-coordinate geometry to four Cs1+, one Hf4+, and one Cu1+ atom. In the third Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to three Cs1+, one Hf4+, one Cu1+, and two Te+1.20- atoms. There are one shorter (3.00 Å) and one longer (3.38 Å) Te–Te bond lengths. In the fourth Te+1.20- site, Te+1.20- is bonded in a 2-coordinate geometry to two Cs1+ and two Hf4+ atoms. In the fifth Te+1.20- site, Te+1.20- is bonded in a 2-coordinate geometry to one Cs1+, two Hf4+, and one Te+1.20- atom. In the sixth Te+1.20- site, Te+1.20- is bonded in a 3-coordinate geometry to two Cs1+, two Hf4+, and two Te+1.20- atoms. The Te–Te bond length is 3.04 Å. In the seventh Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to three Cs1+ and one Hf4+ atom. In the eighth Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to three Cs1+, one Hf4+, and one Te+1.20- atom. In the ninth Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to two Cs1+ and one Hf4+ atom. In the tenth Te+1.20- site, Te+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one Hf4+ atom.