Materials Data on Nb12ZnSe16 by Materials Project
Nb12ZnSe16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.81 Å. In the third Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.62–2.81 Å. In the fourth Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.81 Å. In the fifth Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. In the sixth Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.83 Å. Zn2+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. There are a spread of Zn–Se bond distances ranging from 3.30–3.32 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one Zn2+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one Zn2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms. In the seventh Se2- site, Se2- is bonded to six Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the eighth Se2- site, Se2- is bonded to six Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids.