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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb12Tl(Te3As)4 by Materials Project

Nb12Tl(AsTe3)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.92+ sites. In the first Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the second Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.97 Å. In the third Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the fourth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the fifth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.97 Å. In the sixth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the seventh Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the eighth Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the ninth Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.71 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the second As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the third As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. There are nine inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12TlTe15As by Materials Project

Nb12TlAsTe15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–Te bond distances ranging from 2.78–2.98 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.78–3.03 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–Te bond distances ranging from 2.79–2.98 Å. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.78–3.04 Å. In the fifth Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–Te bond distances ranging from 2.79–2.97 Å. In the sixth Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.78–3.03 Å. In the seventh Nb+2.67+ site, Nb+2.67+ is bonded to one As3- and five Te2- atoms to form distorted NbTe5As octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe6 octahedra, and faces with two NbTe5As octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Nb–As bond length is 2.74 Å. There are a spread of Nb–Te bond distances ranging from 2.79–2.99 Å. In the eighth Nb+2.67+ site, Nb+2.67+ is bonded to one As3- and five Te2- atoms to form distorted NbTe5As octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe5As octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Nb–As bond length is 2.74 Å. There are a spread of Nb–Te bond distances ranging from 2.79–2.99 Å. In the ninth Nb+2.67+ site, Nb+2.67+ is bonded to one As3- and five Te2- atoms to form distorted NbTe5As octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe5As octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Nb–As bond length is 2.74 Å. There are a spread of Nb–Te bond distances ranging from 2.79–2.98 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.33–3.76 Å. As3- is bonded to six Nb+2.67+ atoms to form distorted AsNb6 pentagonal pyramids that share faces with two equivalent TeNb6 pentagonal pyramids. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.67+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.67+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.67+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the tenth Te2- site, Te2- is bonded to six Nb+2.67+ atoms to form distorted TeNb6 pentagonal pyramids that share faces with two equivalent AsNb6 pentagonal pyramids. In the eleventh Te2- site, Te2- is bonded to six Nb+2.67+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗