Materials Data on Yb2CrS4 by Materials Project

Abstract

Yb2CrS4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent YbS6 octahedra, corners with four YbS7 pentagonal bipyramids, an edgeedge with one YbS6 octahedra, edges with four CrS6 octahedra, and edges with three YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–51°. There are a spread of Yb–S bond distances ranging from 2.64–2.81 Å. In the second Yb+2.50+ site, Yb+2.50+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with four YbS6 octahedra, corners with four CrS6 octahedra, edges with three YbS6 octahedra, edges with three CrS6 octahedra, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–72°. There are a spread of Yb–S bond distances ranging from 2.72–3.07 Å. In the third Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent YbS6 octahedra, corners with four YbS7 pentagonal bipyramids, an edgeedge with one YbS6 octahedra, edges with four CrS6 octahedra, and edges with three YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–50°. There are a spread of Yb–S bond distances ranging from 2.66–2.81 Å. In the fourth Yb+2.50+ site, Yb+2.50+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with four YbS6 octahedra, corners with four CrS6 octahedra, edges with three YbS6 octahedra, edges with three CrS6 octahedra, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–77°. There are a spread of Yb–S bond distances ranging from 2.74–3.15 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four YbS7 pentagonal bipyramids, an edgeedge with one CrS6 octahedra, edges with four YbS6 octahedra, and edges with three YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–51°. There are a spread of Cr–S bond distances ranging from 2.25–3.10 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four YbS7 pentagonal bipyramids, an edgeedge with one CrS6 octahedra, edges with four YbS6 octahedra, and edges with three YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–50°. There are a spread of Cr–S bond distances ranging from 2.28–2.99 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Cr3+ atom. In the second S2- site, S2- is bonded to three Yb+2.50+ and two Cr3+ atoms to form distorted SYb3Cr2 square pyramids that share corners with two equivalent SYb4Cr square pyramids, a cornercorner with one SYb3Cr tetrahedra, edges with three SYb3Cr2 square pyramids, and an edgeedge with one SYb3Cr tetrahedra. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Yb+2.50+ and one Cr3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Yb+2.50+ and two Cr3+ atoms. In the fifth S2- site, S2- is bonded to three Yb+2.50+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing SYb3Cr tetrahedra. In the sixth S2- site, S2- is bonded to three Yb+2.50+ and two Cr3+ atoms to form distorted SYb3Cr2 square pyramids that share a cornercorner with one SYb3Cr tetrahedra, edges with four SYb3Cr2 square pyramids, and an edgeedge with one SYb3Cr tetrahedra. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Yb+2.50+ and two Cr3+ atoms. In the eighth S2- site, S2- is bonded to four Yb+2.50+ and one Cr3+ atom to form distorted SYb4Cr square pyramids that share corners with two equivalent SYb3Cr2 square pyramids, corners with two equivalent SYb3Cr tetrahedra, edges with three SYb3Cr2 square pyramids, and an edgeedge with one SYb3Cr tetrahedra.