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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er3CrS6 by Materials Project

Er3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.73–3.11 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Er–S bond distances ranging from 2.70–2.84 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.74–2.89 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent ErS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.35 Å) and four longer (2.48 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent ErS7 pentagonal bipyramids. There are two shorter (2.42 Å) and four longer (2.45 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded to three Er3+ and one Cr3+ atom to form distorted SEr3Cr trigonal pyramids that share corners with four SEr4Cr trigonal bipyramids, corners with three equivalent SEr3Cr trigonal pyramids, and a faceface with one SEr5 trigonal bipyramid. In the third S2- site, S2- is bonded to four Er3+ and one Cr3+ atom to form distorted SEr4Cr trigonal bipyramids that share corners with five SEr4Cr trigonal bipyramids, corners with two equivalent SEr3Cr trigonal pyramids, and edges with three SEr4Cr trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Cr3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the sixth S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4Cr trigonal bipyramids, corners with two equivalent SEr3Cr trigonal pyramids, edges with three SEr4Cr trigonal bipyramids, and a faceface with one SEr3Cr trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2CrS4 by Materials Project

CrEr2S4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent ErS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one ErS6 octahedra, edges with four CrS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Er–S bond distances ranging from 2.65–2.72 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent ErS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one ErS6 octahedra, edges with four CrS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Er–S bond distances ranging from 2.64–2.74 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four ErS6 octahedra, corners with four CrS6 octahedra, edges with three ErS6 octahedra, edges with three CrS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–71°. There are a spread of Er–S bond distances ranging from 2.71–2.98 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four ErS6 octahedra, corners with four CrS6 octahedra, edges with three ErS6 octahedra, edges with three CrS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–70°. There are a spread of Er–S bond distances ranging from 2.70–2.98 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one CrS6 octahedra, edges with four ErS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Cr–S bond distances ranging from 2.42–2.74 Å. In the second Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one CrS6 octahedra, edges with four ErS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Cr–S bond distances ranging from 2.43–2.86 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and two Cr2+ atoms to form distorted SEr3Cr2 square pyramids that share a cornercorner with one SEr3Cr tetrahedra, corners with eight SEr3Cr2 trigonal bipyramids, edges with four SEr3Cr2 square pyramids, an edgeedge with one SEr3Cr tetrahedra, and edges with two SEr3Cr2 trigonal bipyramids. In the second S2- site, S2- is bonded to three Er3+ and two Cr2+ atoms to form SEr3Cr2 square pyramids that share corners with two equivalent SEr4Cr square pyramids, a cornercorner with one SEr3Cr tetrahedra, corners with six SEr3Cr2 trigonal bipyramids, edges with three SEr3Cr2 square pyramids, an edgeedge with one SEr3Cr tetrahedra, and edges with three SEr4Cr trigonal bipyramids. In the third S2- site, S2- is bonded to four Er3+ and one Cr2+ atom to form SEr4Cr square pyramids that share corners with two equivalent SEr3Cr2 square pyramids, corners with two equivalent SEr3Cr tetrahedra, corners with two equivalent SEr4Cr trigonal bipyramids, edges with three SEr3Cr2 square pyramids, an edgeedge with one SEr3Cr tetrahedra, and edges with five SEr3Cr2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Er3+ and two Cr2+ atoms to form distorted SEr3Cr2 trigonal bipyramids that share corners with six SEr3Cr2 square pyramids, corners with two equivalent SEr3Cr tetrahedra, corners with two equivalent SEr3Cr2 trigonal bipyramids, edges with three SEr3Cr2 square pyramids, an edgeedge with one SEr3Cr tetrahedra, and edges with three SEr4Cr trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cr2+ atom. In the sixth S2- site, S2- is bonded to four Er3+ and one Cr2+ atom to form distorted SEr4Cr trigonal bipyramids that share corners with eight SEr3Cr2 square pyramids, corners with three equivalent SEr3Cr tetrahedra, edges with two SEr3Cr2 square pyramids, and edges with four SEr3Cr2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to three Er3+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing SEr3Cr tetrahedra. In the eighth S2- site, S2- is bonded to three Er3+ and two Cr2+ atoms to form distorted SEr3Cr2 trigonal bipyramids that share corners with two equivalent SEr3Cr2 square pyramids, corners with three equivalent SEr3Cr tetrahedra, corners with two equivalent SEr3Cr2 trigonal bipyramids, edges with five SEr3Cr2 square pyramids, and edges with three SEr3Cr2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4CrS7 by Materials Project

CrEr4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–3.05 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent CrS6 octahedra, corners with six ErS6 octahedra, edges with four ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–68°. There are a spread of Er–S bond distances ranging from 2.68–2.93 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one CrS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Er–S bond distances ranging from 2.65–2.70 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent CrS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–51°. There are a spread of Er–S bond distances ranging from 2.64–2.76 Å. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent CrS6 octahedra, and edges with three equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Cr–S bond distances ranging from 2.44–2.61 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Er3+ and one Cr2+ atom to form distorted SEr4Cr trigonal bipyramids that share corners with five SEr3Cr tetrahedra, corners with four SEr5 trigonal bipyramids, edges with two equivalent SEr3Cr2 square pyramids, an edgeedge with one SEr4 tetrahedra, and edges with three SEr4Cr trigonal bipyramids. In the second S2- site, S2- is bonded to three Er3+ and two equivalent Cr2+ atoms to form distorted SEr3Cr2 square pyramids that share corners with five SEr3Cr tetrahedra, corners with four SEr5 trigonal bipyramids, edges with two equivalent SEr3Cr2 square pyramids, an edgeedge with one SEr3Cr tetrahedra, and edges with three SEr4Cr trigonal bipyramids. In the third S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with two equivalent SEr3Cr2 square pyramids, corners with four equivalent SEr3Cr tetrahedra, corners with four SEr4Cr trigonal bipyramids, an edgeedge with one SEr3Cr2 square pyramid, edges with three SEr3Cr tetrahedra, and edges with five SEr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with two equivalent SEr3Cr2 square pyramids, corners with four equivalent SEr4 tetrahedra, corners with four SEr4Cr trigonal bipyramids, edges with three SEr3Cr tetrahedra, and edges with six SEr4Cr trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Er3+ and one Cr2+ atom to form distorted SEr3Cr tetrahedra that share corners with four equivalent SEr3Cr2 square pyramids, corners with three SEr3Cr tetrahedra, corners with five SEr4Cr trigonal bipyramids, an edgeedge with one SEr3Cr2 square pyramid, and edges with three SEr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 tetrahedra that share a cornercorner with one SEr3Cr2 square pyramid, corners with three SEr3Cr tetrahedra, corners with eight SEr4Cr trigonal bipyramids, and edges with four SEr4Cr trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Er3+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗