Materials Data on Nb7Te6 by Materials Project

Abstract

Nb7Te6 is Titanium telluride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fourteen inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to two Nb and five Te atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Nb–Nb bond lengths. There are a spread of Nb–Te bond distances ranging from 2.81–2.92 Å. In the second Nb site, Nb is bonded in a 11-coordinate geometry to seven Nb and four Te atoms. There are a spread of Nb–Nb bond distances ranging from 2.85–3.00 Å. There are a spread of Nb–Te bond distances ranging from 2.93–3.14 Å. In the third Nb site, Nb is bonded in a 5-coordinate geometry to two Nb and five Te atoms. The Nb–Nb bond length is 3.03 Å. There are a spread of Nb–Te bond distances ranging from 2.84–2.92 Å. In the fourth Nb site, Nb is bonded to two Nb and five Te atoms to form distorted NbNb2Te5 square pyramids that share a cornercorner with one NbNb2Te5 square pyramid, an edgeedge with one NbNb8Te4 cuboctahedra, edges with two NbNb2Te5 square pyramids, and faces with two NbNb2Te5 square pyramids. The Nb–Nb bond length is 2.85 Å. There are a spread of Nb–Te bond distances ranging from 2.84–2.90 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to two Nb and five Te atoms. The Nb–Nb bond length is 2.98 Å. There are a spread of Nb–Te bond distances ranging from 2.78–2.90 Å. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to two Nb and five Te atoms. The Nb–Nb bond length is 2.86 Å. There are a spread of Nb–Te bond distances ranging from 2.82–2.92 Å. In the seventh Nb site, Nb is bonded in a 5-coordinate geometry to two Nb and five Te atoms. The Nb–Nb bond length is 2.91 Å. There are a spread of Nb–Te bond distances ranging from 2.76–2.86 Å. In the eighth Nb site, Nb is bonded to eight Nb and four Te atoms to form a mixture of distorted edge and corner-sharing NbNb8Te4 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.84–3.01 Å. There are a spread of Nb–Te bond distances ranging from 2.91–3.08 Å. In the ninth Nb site, Nb is bonded to two Nb and five Te atoms to form distorted NbNb2Te5 square pyramids that share a cornercorner with one NbNb2Te5 square pyramid, an edgeedge with one NbNb8Te4 cuboctahedra, edges with two NbNb2Te5 square pyramids, and faces with two NbNb2Te5 square pyramids. There are a spread of Nb–Te bond distances ranging from 2.82–2.93 Å. In the tenth Nb site, Nb is bonded in a 11-coordinate geometry to seven Nb and four Te atoms. There are a spread of Nb–Nb bond distances ranging from 2.87–2.99 Å. There are a spread of Nb–Te bond distances ranging from 2.91–3.07 Å. In the eleventh Nb site, Nb is bonded in a 5-coordinate geometry to two Nb and five Te atoms. There are a spread of Nb–Te bond distances ranging from 2.86–2.92 Å. In the twelfth Nb site, Nb is bonded to two Nb and five Te atoms to form distorted NbNb2Te5 square pyramids that share a cornercorner with one NbNb2Te5 square pyramid, an edgeedge with one NbNb8Te4 cuboctahedra, edges with two NbNb2Te5 square pyramids, and faces with two NbNb2Te5 square pyramids. There are a spread of Nb–Te bond distances ranging from 2.83–2.97 Å. In the thirteenth Nb site, Nb is bonded to two Nb and five Te atoms to form distorted NbNb2Te5 square pyramids that share a cornercorner with one NbNb8Te4 cuboctahedra, a cornercorner with one NbNb2Te5 square pyramid, an edgeedge with one NbNb8Te4 cuboctahedra, edges with three NbNb2Te5 square pyramids, and faces with two NbNb2Te5 square pyramids. There are a spread of Nb–Te bond distances ranging from 2.83–2.90 Å. In the fourteenth Nb site, Nb is bonded in a 5-coordinate geometry to two Nb and five Te atoms. There are a spread of Nb–Te bond distances ranging from 2.83–2.93 Å. There are twelve inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Nb atoms. In the second Te site, Te is bonded in a distorted pentagonal planar geometry to five Nb atoms. In the third Te site, Te is bonded in a 6-coordinate geometry to six Nb atoms. In the fourth Te site, Te is bonded in a 6-coordinate geometry to six Nb atoms. In the fifth Te site, Te is bonded in a 6-coordinate geometry to six Nb atoms. In the sixth Te site, Te is bonded in a 5-coordinate geometry to five Nb atoms. In the seventh Te site, Te is bonded in a 5-coordinate geometry to five Nb atoms. In the eighth Te site, Te is bonded in a 6-coordinate geometry to six Nb atoms. In the ninth Te site, Te is bonded in a 5-coordinate geometry to five Nb atoms. In the tenth Te site, Te is bonded in a distorted hexagonal planar geometry to six Nb atoms. In the eleventh Te site, Te is bonded in a 6-coordinate geometry to six Nb atoms. In the twelfth Te site, Te is bonded in a 6-coordinate geometry to six Nb atoms.