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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnCr8Cu3S16 by Materials Project

Cr8MnCu3S16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. 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 MnS4 tetrahedra, corners with four CuS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.42 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one MnS4 tetrahedra, corners with five CuS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.42 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–S bond lengths are 2.31 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–S bond lengths are 2.29 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Cu–S bond lengths are 2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SMnCr3 trigonal pyramids. In the second S2- site, S2- is bonded to three Cr3+ and one Cu2+ atom to form distorted SCr3Cu trigonal pyramids that share corners with three equivalent SCr3Cu trigonal pyramids and edges with three SMnCr3 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCr8Cu3S16 by Materials Project

Cr8MnCu3S16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent MnS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six CrS6 octahedra. There are three shorter (2.37 Å) and three longer (2.42 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six CuS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent MnS4 tetrahedra, corners with four CuS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.42 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one MnS4 tetrahedra, corners with five CuS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.42 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are one shorter (2.31 Å) and three longer (2.32 Å) Mn–S bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Cu–S bond lengths are 2.29 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Cu–S bond lengths are 2.29 Å. In the third Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.28 Å) and three longer (2.29 Å) Cu–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SMnCr3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Cu2+ atom to form distorted SCr3Cu trigonal pyramids that share corners with three equivalent SCr3Cu trigonal pyramids and edges with three equivalent SMnCr3 trigonal pyramids. In the third S2- site, S2- is bonded to three Cr3+ and one Mn2+ atom to form distorted SMnCr3 trigonal pyramids that share corners with three SMnCr3 trigonal pyramids and edges with three SCr3Cu trigonal pyramids. In the fourth S2- site, S2- is bonded to three Cr3+ and one Cu2+ atom to form distorted SCr3Cu trigonal pyramids that share corners with five SCr3Cu trigonal pyramids and edges with three SMnCr3 trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom. In the sixth S2- site, S2- is bonded to three equivalent Cr3+ and one Cu2+ atom to form distorted corner-sharing SCr3Cu trigonal pyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Cr8CuS16 by Materials Project

Cr8Mn3CuS16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent MnS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.45 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six MnS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.41 Å) and three longer (2.42 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CuS4 tetrahedra, corners with four MnS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.44 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with five MnS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.43 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Mn–S bond lengths are 2.35 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.34 Å) and three longer (2.35 Å) Mn–S bond lengths. In the third Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Mn–S bond lengths are 2.37 Å. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Cu–S bond lengths are 2.33 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SCr3Cu trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Mn2+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the fourth S2- site, S2- is bonded to three Cr3+ and one Mn2+ atom to form distorted SMnCr3 trigonal pyramids that share corners with eleven SMnCr3 trigonal pyramids and edges with three SCr3Cu trigonal pyramids. In the fifth S2- site, S2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing SMnCr3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form distorted SMnCr3 trigonal pyramids that share corners with twelve SCr3Cu trigonal pyramids and edges with three equivalent SMnCr3 trigonal pyramids. In the seventh S2- site, S2- is bonded to three Cr3+ and one Mn2+ atom to form distorted SMnCr3 trigonal pyramids that share corners with nine SCr3Cu trigonal pyramids and edges with three SMnCr3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Cr3+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing SMnCr3 trigonal pyramids.

36 MATERIALS SCIENCE↗