Materials Data on Nb4SiTe4 by Materials Project
Nb4SiTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Nb4SiTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.63 Å. There are a spread of Nb–Te bond distances ranging from 2.85–2.94 Å. In the second Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.63 Å. There are a spread of Nb–Te bond distances ranging from 2.85–2.94 Å. In the third Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.64 Å. There are two shorter (2.85 Å) and two longer (2.94 Å) Nb–Te bond lengths. In the fourth Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.63 Å. There are two shorter (2.85 Å) and two longer (2.94 Å) Nb–Te bond lengths. Si4- is bonded in a 10-coordinate geometry to eight Nb3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.44 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms.