Materials Data on Nb3CoSe6 by Materials Project

Nb3CoSe6 is Ilmenite-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are three inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent CoSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.61 Å) and three longer (2.64 Å) Nb–Se bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent CoSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.62 Å) and three longer (2.64 Å) Nb–Se bond lengths. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six CoSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.61 Å) and three longer (2.62 Å) Nb–Se bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Co–Se bond lengths are 2.49 Å. In the second Co2+ site, Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Co–Se bond lengths are 2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Co2+ atom.

Nb₃CoSe₆ 具有类钛铁矿（Ilmenite-like）结构，结晶于三方晶系P312空间群（trigonal P312 space group）。该结构为三维骨架结构。体系内存在3个不等价的Nb⁺3.33+位点。在第一个Nb⁺3.33+位点中，Nb⁺3.33+与6个Se²⁻原子成键，形成畸变NbSe₆五角锥（pentagonal pyramids），该五角锥与3个等价的CoSe₆八面体（octahedra）共角、与6个NbSe₆五角锥共边，且与1个CoSe₆八面体共面。共角八面体的倾斜角为48°。Nb–Se键长包含3条较短的（2.61 Å）与3条较长的（2.64 Å）。在第二个Nb⁺3.33+位点中，Nb⁺3.33+与6个Se²⁻原子成键，形成畸变NbSe₆五角锥，该五角锥与3个等价的CoSe₆八面体共角、与6个NbSe₆五角锥共边，且与1个CoSe₆八面体共面。共角八面体的倾斜角为48°。Nb–Se键长包含3条较短的（2.62 Å）与3条较长的（2.64 Å）。在第三个Nb⁺3.33+位点中，Nb⁺3.33+与6个Se²⁻原子成键，形成畸变NbSe₆五角锥，该五角锥与6个CoSe₆八面体共角、与6个NbSe₆五角锥共边。共角八面体的倾斜角为48°。Nb–Se键长包含3条较短的（2.61 Å）与3条较长的（2.62 Å）。体系内存在2个不等价的Co²+位点。在第一个Co²+位点中，Co²+与6个等价的Se²⁻原子成键，形成CoSe₆八面体，该八面体与12个NbSe₆五角锥共角、与2个等价的NbSe₆五角锥共面。所有Co–Se键长均为2.49 Å。在第二个Co²+位点中，Co²+与6个等价的Se²⁻原子成键，形成CoSe₆八面体，该八面体与12个NbSe₆五角锥共角、与2个等价的NbSe₆五角锥共面。所有Co–Se键长均为2.49 Å。体系内存在2个不等价的Se²-位点。在第一个Se²-位点中，Se²-以畸变矩形跷跷板几何构型与3个Nb⁺3.33+原子及1个Co²+原子成键。在第二个Se²-位点中，Se²-以畸变矩形跷跷板几何构型与3个Nb⁺3.33+原子及1个Co²+原子成键。