Materials Data on Ta4Co2PdSe12 by Materials Project

Abstract

Co2Ta4PdSe12 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Co2Ta4PdSe12 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ta–Se bond distances ranging from 2.53–2.64 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with four equivalent TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.55–2.72 Å. Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are three shorter (2.39 Å) and two longer (2.42 Å) Co–Se bond lengths. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Pd–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Co2+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta+4.50+ and two equivalent Co2+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Pd2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta+4.50+ and two equivalent Co2+ atoms.