DOI: 10.17188/1278250
title: Materials Data on Nb4Co2PdSe12 by Materials Project

description: Co2Nb4PdSe12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Co2Nb4PdSe12 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form NbSe6 octahedra that share a cornercorner with one NbSe6 pentagonal pyramid, edges with four NbSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.57–2.73 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form NbSe6 octahedra that share a cornercorner with one NbSe6 pentagonal pyramid, edges with four NbSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.56–2.74 Å. In the third Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share a cornercorner with one NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–Se bond distances ranging from 2.55–2.65 Å. In the fourth Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share a cornercorner with one NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–Se bond distances ranging from 2.55–2.64 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.37–2.42 Å. In the second Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.37–2.43 Å. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Pd–Se bond distances ranging from 2.47–2.50 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.50+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.50+ and two equivalent Co2+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nb+4.50+ and two equivalent Co2+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nb+4.50+ and two equivalent Co2+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Co2+ atom. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.50+ and two equivalent Co2+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Co2+ atom.