Materials Data on V6Cu5Te12 by Materials Project
V6Cu5Te12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent V+3.17+ sites. In the first V+3.17+ site, V+3.17+ is bonded to four Te2- atoms to form distorted VTe4 trigonal pyramids that share corners with three equivalent VTe7 pentagonal bipyramids and an edgeedge with one VTe4 trigonal pyramid. There are a spread of V–Te bond distances ranging from 2.81–2.94 Å. In the second V+3.17+ site, V+3.17+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of V–Te bond distances ranging from 2.62–3.10 Å. In the third V+3.17+ site, V+3.17+ is bonded in a distorted rectangular see-saw-like geometry to four Te2- atoms. There are a spread of V–Te bond distances ranging from 2.71–2.79 Å. In the fourth V+3.17+ site, V+3.17+ is bonded to five Te2- atoms to form distorted VTe5 trigonal bipyramids that share a cornercorner with one VTe6 octahedra, corners with two equivalent VTe7 pentagonal bipyramids, edges with two equivalent CuTe5 trigonal bipyramids, and a faceface with one VTe6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–Te bond distances ranging from 2.71–2.81 Å. In the fifth V+3.17+ site, V+3.17+ is bonded to seven Te2- atoms to form distorted VTe7 pentagonal bipyramids that share corners with two equivalent VTe6 octahedra, a cornercorner with one CuTe5 trigonal bipyramid, corners with two equivalent VTe5 trigonal bipyramids, corners with three equivalent VTe4 trigonal pyramids, and an edgeedge with one CuTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of V–Te bond distances ranging from 2.75–3.32 Å. In the sixth V+3.17+ site, V+3.17+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with two equivalent VTe7 pentagonal bipyramids, a cornercorner with one VTe5 trigonal bipyramid, an edgeedge with one VTe6 octahedra, edges with two equivalent CuTe5 trigonal bipyramids, and a faceface with one VTe5 trigonal bipyramid. There are a spread of V–Te bond distances ranging from 2.70–2.87 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to one Cu1+ and five Te2- atoms. The Cu–Cu bond length is 2.56 Å. There are a spread of Cu–Te bond distances ranging from 2.80–3.36 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+ and three Te2- atoms. The Cu–Cu bond length is 2.49 Å. There are a spread of Cu–Te bond distances ranging from 2.61–2.77 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.51–3.03 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to two Cu1+ and four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.64–2.90 Å. In the fifth Cu1+ site, Cu1+ is bonded to five Te2- atoms to form distorted CuTe5 trigonal bipyramids that share a cornercorner with one VTe7 pentagonal bipyramid, edges with two equivalent VTe6 octahedra, an edgeedge with one VTe7 pentagonal bipyramid, and edges with two equivalent VTe5 trigonal bipyramids. There are a spread of Cu–Te bond distances ranging from 2.65–2.92 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two V+3.17+ and two equivalent Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to three V+3.17+ and two Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three V+3.17+ and three Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four V+3.17+ and one Cu1+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two V+3.17+ and two Cu1+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to three V+3.17+ and three Cu1+ atoms. In the seventh Te2- site, Te2- is bonded in a distorted bent 120 degrees geometry to two V+3.17+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to one V+3.17+ and two Cu1+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to two V+3.17+ and one Cu1+ atom. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three V+3.17+ and one Cu1+ atom. In the eleventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three V+3.17+ and one Cu1+ atom. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to two V+3.17+ and three Cu1+ atoms.