Materials Data on TaNbTe4 by Materials Project
TaNbTe4 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TaNbTe4 sheet oriented in the (0, 1, 1) direction. there are three inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a 3-coordinate geometry to five Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.64–3.49 Å. In the second Ta3+ site, Ta3+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.90–3.08 Å. In the third Ta3+ site, Ta3+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.89–3.08 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.64–3.33 Å. In the second Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.65–3.33 Å. In the third Nb5+ site, Nb5+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.64–3.33 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ta3+ and one Nb5+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ta3+ and one Nb5+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ta3+ and one Nb5+ atom. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ta3+ and one Nb5+ atom. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ta3+ and one Nb5+ atom. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta3+ and two Nb5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta3+ and two Nb5+ atoms. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Nb5+ and one Te2- atom. The Te–Te bond length is 2.54 Å. In the tenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Nb5+ and one Te2- atom. The Te–Te bond length is 2.54 Å. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta3+, one Nb5+, and one Te2- atom. In the twelfth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ta3+ and one Te2- atom.