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DOE OSTI2020

Materials Data on Cr3GaS6 by Materials Project

Cr3GaS6 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-seven inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.37 Å) and three longer (2.43 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 three GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.28 Å) and three longer (2.54 Å) Cr–S bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.30 Å) and three longer (2.50 Å) Cr–S bond lengths. In the ninth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the tenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.39 Å. In the twelfth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are five shorter (2.39 Å) and one longer (2.40 Å) Cr–S bond lengths. In the thirteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the fourteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.39 Å. In the fifteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the sixteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are five shorter (2.39 Å) and one longer (2.40 Å) Cr–S bond lengths. In the seventeenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.40 Å. In the eighteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.47 Å. In the nineteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the twentieth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.41 Å) Cr–S bond lengths. In the twenty-first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.51 Å. In the twenty-second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.47 Å. In the twenty-third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the twenty-fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.50 Å. In the twenty-fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.34 Å) and three longer (2.49 Å) Cr–S bond lengths. In the twenty-sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.50 Å. In the twenty-seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.50 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ga–S bond distances ranging from 2.32–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are one shorter (2.29 Å) and three longer (2.34 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are three shorter (2.33 Å) and one longer (2.34 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–S bond distances ranging from 2.31–2.34 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–S bond lengths are 2.33 Å. In the sixth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–S bond lengths are 2.33 Å. In the seventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (2.33 Å) and one longer (2.34 Å) Ga–S bond lengths. In the eighth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are one shorter (2.30 Å) and three longer (2.34 Å) Ga–S bond lengths. In the ninth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–S bond lengths are 2.33 Å. In the tenth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.31 Å) and one longer (2.36 Å) Ga–S bond lengths. In the eleventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ga–S bond distances ranging from 2.31–2.36 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are three shorter (2.33 Å) and one longer (2.34 Å) Ga–S bond lengths. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the second S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form distorted corner-sharing SCr3Ga trigonal pyramids. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the fourth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the seventh S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the eighth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the tenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the twelfth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the thirteenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the sixteenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the seventeenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the eighteenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the nineteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the twentieth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the twenty-first S2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4OF11 by Materials Project

Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Cr–F bond distances ranging from 1.93–1.95 Å. In the second Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Cr–F bond distances ranging from 1.93–1.95 Å. In the fourth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24MnCr11O36 by Materials Project

Li24Cr11MnO36 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. There are eleven inequivalent Cr+4.18+ sites. In the first Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the second Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the third Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.92–2.00 Å. In the fourth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the fifth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the sixth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the seventh Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the eighth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the ninth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24MnCr11O36 by Materials Project

Li24Cr11MnO36 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.05–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.06–2.27 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.02–2.22 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.02–2.27 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.10–2.16 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.27 Å. There are eleven inequivalent Cr+4.18+ sites. In the first Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the second Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the third Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.90–2.03 Å. In the fourth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. In the fifth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the sixth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Cr–O bond distances ranging from 1.89–2.02 Å. In the seventh Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.01 Å. In the eighth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.90–2.02 Å. In the ninth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 oc

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24MnCr11O36 by Materials Project

Li24Cr11MnO36 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.15 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. There are eleven inequivalent Cr+4.18+ sites. In the first Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the second Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the third Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.92–1.98 Å. In the fourth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.93–1.97 Å. In the fifth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. In the sixth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.87–1.99 Å. In the seventh Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.87–2.00 Å. In the eighth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.87–2.00 Å. In the ninth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3S4 by Materials Project

Cr3S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.40–2.46 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.40–2.48 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–S bond distances ranging from 2.34–2.50 Å. In the fourth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.44 Å. In the fifth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–S bond distances ranging from 2.34–2.49 Å. In the sixth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.43 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Cr+2.67+ atoms. In the fourth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Cr+2.67+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3S4 by Materials Project

Cr3S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.45–2.47 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.46–2.48 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.52 Å. In the fourth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.52 Å. In the fifth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.52 Å. In the sixth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.36–2.52 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the third S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr10Sb3Te7 by Materials Project

Cr10Sb3Te7 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Cr+2.30+ sites. In the first Cr+2.30+ site, Cr+2.30+ is bonded to one Sb3- and five Te2- atoms to form CrSbTe5 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. The Cr–Sb bond length is 2.81 Å. There are a spread of Cr–Te bond distances ranging from 2.82–2.84 Å. In the second Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both Cr–Sb bond lengths are 2.80 Å. There are two shorter (2.82 Å) and two longer (2.85 Å) Cr–Te bond lengths. In the third Cr+2.30+ site, Cr+2.30+ is bonded to two equivalent Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are one shorter (2.80 Å) and one longer (2.81 Å) Cr–Sb bond lengths. There are two shorter (2.82 Å) and two longer (2.84 Å) Cr–Te bond lengths. In the fourth Cr+2.30+ site, Cr+2.30+ is bonded to two equivalent Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both Cr–Sb bond lengths are 2.80 Å. There are a spread of Cr–Te bond distances ranging from 2.82–2.85 Å. In the fifth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are one shorter (2.80 Å) and one longer (2.81 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.82–2.85 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr11NiS16 by Materials Project

Cr11NiS16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cr+2.73+ sites. In the first Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS6 octahedra, corners with four CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.35–2.51 Å. In the second Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.46 Å. In the third Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS6 octahedra, corners with four CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the fourth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS6 octahedra, corners with four equivalent CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.33–2.54 Å. In the fifth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve CrS6 octahedra, an edgeedge with one CrS6 octahedra, an edgeedge with one NiS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.42–2.48 Å. In the sixth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.44–2.46 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve CrS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ni–S bond distances ranging from 2.40–2.46 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.73+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the fifth S2- site, S2- is bonded to five Cr+2.73+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Cr+2.73+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded to four Cr+2.73+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing SCr4Ni trigonal bipyramids. In the eighth S2- site, S2- is bonded to four Cr+2.73+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing SCr4Ni trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5Cr5Ge6 by Materials Project

V5Cr5Ge6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent V sites. In the first V site, V is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The V–Cr bond length is 2.60 Å. There are a spread of V–Ge bond distances ranging from 2.50–2.74 Å. In the second V site, V is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The V–Cr bond length is 2.57 Å. There are a spread of V–Ge bond distances ranging from 2.52–2.73 Å. In the third V site, V is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The V–Cr bond length is 2.54 Å. There are a spread of V–Ge bond distances ranging from 2.50–2.72 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to two equivalent V and four Ge atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) V–V bond lengths. There are a spread of V–Ge bond distances ranging from 2.55–2.57 Å. There are five inequivalent Cr sites. In the first Cr site, Cr is bonded in a 7-coordinate geometry to one V and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.50–2.73 Å. In the second Cr site, Cr is bonded in a 7-coordinate geometry to one V and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.48–2.73 Å. In the third Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.74 Å. In the fourth Cr site, Cr is bonded in a 7-coordinate geometry to one V and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.49–2.73 Å. In the fifth Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.74 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to three V, five Cr, and two equivalent Ge atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four V and six Cr atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to five V and five Cr atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to five V and five Cr atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six V and four Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr11NiS16 by Materials Project

Cr11NiS16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Cr+2.73+ sites. In the first Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS6 octahedra, corners with four equivalent CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.32–2.55 Å. In the second Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.51 Å. In the third Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.35–2.51 Å. In the fourth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four equivalent NiS6 octahedra, edges with six CrS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Cr–S bond distances ranging from 2.39–2.45 Å. In the fifth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.44–2.46 Å. In the sixth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (2.42 Å) and four longer (2.45 Å) Cr–S bond lengths. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve CrS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are two shorter (2.39 Å) and four longer (2.45 Å) Ni–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cr+2.73+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Cr+2.73+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Cr+2.73+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Cr+2.73+ and two equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing SCr3Ni2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.73+ and one Ni2+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3AlCr8 by Materials Project

Nb3Cr8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms. There are three shorter (3.00 Å) and one longer (3.01 Å) Nb–Nb bond lengths. There are three shorter (2.86 Å) and nine longer (2.87 Å) Nb–Cr bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Cr, and one Al atom. There are a spread of Nb–Cr bond distances ranging from 2.85–2.91 Å. The Nb–Al bond length is 2.95 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Cr, and three equivalent Al atoms. There are a spread of Nb–Cr bond distances ranging from 2.82–2.87 Å. All Nb–Al bond lengths are 2.98 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to four Nb, six Cr, and two equivalent Al atoms to form a mixture of edge, face, and corner-sharing CrNb4Al2Cr6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.43–2.45 Å. Both Cr–Al bond lengths are 2.85 Å. In the second Cr site, Cr is bonded to five Nb, six Cr, and one Al atom to form a mixture of edge, face, and corner-sharing CrNb5AlCr6 cuboctahedra. There are three shorter (2.43 Å) and three longer (2.45 Å) Cr–Cr bond lengths. The Cr–Al bond length is 2.84 Å. In the third Cr site, Cr is bonded to three equivalent Nb, six Cr, and three equivalent Al atoms to form CrNb3Al3Cr6 cuboctahedra that share corners with eighteen CrNb4Al2Cr6 cuboctahedra, edges with six equivalent CrNb3Al3Cr6 cuboctahedra, and faces with eighteen CrNb4Al2Cr6 cuboctahedra. All Cr–Al bond lengths are 2.86 Å. In the fourth Cr site, Cr is bonded to six Nb and six Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with eighteen CrNb4Al2Cr6 cuboctahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with eighteen CrNb4Al2Cr6 cuboctahedra. Al is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr8Ni50Mo15W2 by Materials Project

W2Mo15Cr8Ni50 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to two Cr and ten Ni atoms to form WCr2Ni10 cuboctahedra that share corners with two MoCr2Ni10 cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, an edgeedge with one WNi10Mo2 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with six MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrNi10MoW cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. Both W–Cr bond lengths are 2.57 Å. There are a spread of W–Ni bond distances ranging from 2.53–2.58 Å. In the second W site, W is bonded to two Mo and ten Ni atoms to form WNi10Mo2 cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, an edgeedge with one WCr2Ni10 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with seven MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, a faceface with one CrCrNi10Mo cuboctahedra, faces with three MoCrNi10W cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. There are one shorter (2.58 Å) and one longer (2.61 Å) W–Mo bond lengths. There are a spread of W–Ni bond distances ranging from 2.53–2.59 Å. There are fifteen inequivalent Mo sites. In the first Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one WCr2Ni10 cuboctahedra, a cornercorner with one MoCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, an edgeedge with one WNi10Mo2 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with six MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one MoCrNi10Mo cuboctahedra, faces with two CrNi10MoW cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. There are one shorter (2.54 Å) and one longer (2.57 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.59 Å. In the second Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one WCr2Ni10 cuboctahedra, a cornercorner with one MoNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with seven MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one CrNi10MoW cuboctahedra, faces with two MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. The Mo–Mo bond length is 2.61 Å. The Mo–Cr bond length is 2.50 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the third Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two MoNi10MoW cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, an edgeedge with one WNi10Mo2 cuboctahedra, edges with three CrNi10Mo2 cuboctahedra, edges with eight MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, faces with four MoNi10MoW cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the fourth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrNi10MoW cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, an edgeedge with one WCr2Ni10 cuboctahedra, edges with four CrCrNi10Mo cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one CrNi10MoW cuboctahedra, faces with three MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.56 Å. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the fifth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two MoCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with seven MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with four MoCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the sixth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share a cornercorner with one WNi10Mo2 cuboctahedra, a cornercorner with one MoNi10Mo2 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with eight MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7MoW2 cuboctahedra, a faceface with one WNi10Mo2 cuboctahedra, faces with three MoNi10MoW cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. The Mo–Mo bond length is 2.55 Å. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the seventh Mo site, Mo is bonded to one W, one Cr, and ten Ni atoms to form MoCrNi10W cuboctahedra that share a cornercorner with one MoNi10MoW cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WNi10Mo2 cuboctahedra, a faceface with one MoNi10MoW cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. The Mo–Cr bond length is 2.53 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the eighth Mo site, Mo is bonded to one W, one Mo, and ten Ni atoms to form MoNi10MoW cuboctahedra that share corners with two MoCrNi10W cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with six MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WNi10Mo2 cuboctahedra, faces with three MoCrNi10W cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.54–2.60 Å. In the ninth Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with five CrNi10Mo2 cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.59 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.52–2.58 Å. In the tenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share corners with two MoCr2Ni10 cuboctahedra, corners with ten NiCrNi7Mo3W cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with twelve NiNi7Mo5 cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoCr2Ni10 cuboctahedra, and faces with fourteen NiCrNi7Mo3W cuboctahedra. The Mo–Mo bond length is 2.61 Å. The Mo–Cr bond length is 2.52 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the eleventh Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two MoCr2Ni10 cuboctahedra, corners with ten NiCrNi7Mo4 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with seven MoCr2Ni10 cuboctahedra, edges with twelve NiNi7Mo5 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. Both Mo–Cr bond lengths are 2.56 Å. There are a spread of Mo–Ni bond distances ranging from 2.52–2.58 Å. In the twelfth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two CrNi10Mo2 cuboctahedra, corners with ten NiCrNi7Mo2W2 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with three CrNi10MoW cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo3W cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCrNi7Mo3W cuboctahedra. The Mo–Mo bond length is 2.60 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.59 Å. In the thirteenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrNi10Mo2 cuboctahedra, corners with ten NiNi7Mo4W cuboctahedra, edges with four CrCrNi10Mo cuboctahedra, edges with eight MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.65 Å. The Mo–Cr bond length is 2.51 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the fourteenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share corners with two MoCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with twelve NiNi7Mo4W cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoCrNi10Mo cuboctahedra, and faces with fourteen NiCrNi7Mo3W cuboctahedra. The Mo–Cr bond length is 2.53 Å. There are a spread of Mo–Ni bond distances ranging from 2.54–2.62 Å. In the fifteenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrNi10Mo2 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with eight MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Cr bond length is 2.51 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. There are eight inequivalent Cr sites. In the first Cr site, Cr is bonded to one W, one Mo, and ten Ni atoms to form CrNi10MoW cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrNi10MoW cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with three CrCrNi10Mo cuboctahedra, edges with seven MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one CrNi10MoW cuboctahedra, faces with two MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.51–2.57 Å. In the second Cr site, Cr is bonded to one W, one Mo, and ten Ni atoms to form CrNi10MoW cuboctahedra that share corners with two CrNi10MoW cuboctahedra, corners with ten NiNi7Mo4W cuboctahedra, an edgeedge with one CrNi10Mo2 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with nine MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with two CrNi10MoW cuboctahedra, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCr2 by Materials Project

HfCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. All Hf–Hf bond lengths are 3.08 Å. There are three shorter (2.91 Å) and nine longer (2.95 Å) Hf–Cr bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. All Hf–Hf bond lengths are 3.08 Å. There are three shorter (2.91 Å) and nine longer (2.95 Å) Hf–Cr bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Hf–Hf bond lengths. There are a spread of Hf–Cr bond distances ranging from 2.93–2.96 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Hf–Hf bond lengths. There are a spread of Hf–Cr bond distances ranging from 2.93–2.96 Å. In the fifth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. There are a spread of Hf–Cr bond distances ranging from 2.93–2.96 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Hf and six Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. There are two shorter (2.48 Å) and four longer (2.52 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six Hf and six Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.54 Å. In the third Cr site, Cr is bonded to six Hf and six Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.55 Å) Cr–Cr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5Cr20(GaSe10)4 by Materials Project

Cr20Zn5(GaSe10)4 is Spinel-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are five inequivalent Cr+2.90+ sites. In the first Cr+2.90+ site, Cr+2.90+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.50–2.61 Å. In the second Cr+2.90+ site, Cr+2.90+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent GaSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.54–2.57 Å. In the third Cr+2.90+ site, Cr+2.90+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.50–2.61 Å. In the fourth Cr+2.90+ site, Cr+2.90+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent GaSe4 tetrahedra, corners with three ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.59 Å. In the fifth Cr+2.90+ site, Cr+2.90+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent GaSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.54–2.57 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Zn–Se bond lengths are 2.49 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–Se bond lengths are 2.50 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.49 Å) and three longer (2.50 Å) Ga–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.90+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+2.90+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.90+ and one Zn2+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.90+ and one Zn2+ atom. In the fifth Se2- site, Se2- is bonded to three equivalent Cr+2.90+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with nine SeCr3Ga trigonal pyramids and edges with three equivalent SeZnCr3 trigonal pyramids. In the sixth Se2- site, Se2- is bonded to three Cr+2.90+ and one Ga3+ atom to form distorted SeCr3Ga trigonal pyramids that share corners with six SeZnCr3 trigonal pyramids and edges with three SeCr3Ga trigonal pyramids. In the seventh Se2- site, Se2- is bonded to three equivalent Cr+2.90+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids. In the eighth Se2- site, Se2- is bonded to three Cr+2.90+ and one Ga3+ atom to form distorted SeCr3Ga trigonal pyramids that share corners with six SeZnCr3 trigonal pyramids and edges with three SeCr3Ga trigonal pyramids. In the ninth Se2- site, Se2- is bonded to three Cr+2.90+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids. In the tenth Se2- site, Se2- is bonded to three Cr+2.90+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with six SeZnCr3 trigonal pyramids and edges with three SeCr3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCrCo by Materials Project

CoCrTa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Co atoms. There are a spread of Ta–Ta bond distances ranging from 2.92–2.95 Å. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.84 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cr, and five Co atoms. There are two shorter (2.95 Å) and one longer (3.03 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.81–2.85 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ta–Co bond lengths. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Co atoms. There are one shorter (2.92 Å) and two longer (2.95 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.84 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Co atoms. There are one shorter (2.92 Å) and one longer (2.94 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.84 Å. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cr, and five Co atoms. The Ta–Ta bond length is 3.03 Å. There are a spread of Ta–Cr bond distances ranging from 2.81–2.85 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ta–Co bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta and six Co atoms to form distorted CrTa6Co6 cuboctahedra that share corners with four equivalent CoTa6Cr4Co2 cuboctahedra, corners with fourteen CrTa6Co6 cuboctahedra, edges with six CrTa6Co6 cuboctahedra, faces with four equivalent CrTa6Cr4Co2 cuboctahedra, and faces with fourteen CoTa6Cr4Co2 cuboctahedra. There are a spread of Cr–Co bond distances ranging from 2.31–2.45 Å. In the second Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Co atoms to form CrTa6Cr4Co2 cuboctahedra that share corners with eight CrTa6Co6 cuboctahedra, corners with ten CoTa6Cr4Co2 cuboctahedra, edges with two equivalent CrTa6Cr4Co2 cuboctahedra, edges with four equivalent CoTa6Cr2Co4 cuboctahedra, faces with eight CoTa6Cr4Co2 cuboctahedra, and faces with ten CrTa6Co6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.30–2.47 Å. Both Cr–Co bond lengths are 2.49 Å. In the third Cr site, Cr is bonded to six Ta, four equivalent Cr, and two equivalent Co atoms to form CrTa6Cr4Co2 cuboctahedra that share corners with six CrTa6Co6 cuboctahedra, corners with twelve CoTa6Cr4Co2 cuboctahedra, edges with six CrTa6Co6 cuboctahedra, faces with eight equivalent CrTa6Cr4Co2 cuboctahedra, and faces with ten CoTa6Cr4Co2 cuboctahedra. Both Cr–Co bond lengths are 2.48 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Ta, four Cr, and two equivalent Co atoms to form CoTa6Cr4Co2 cuboctahedra that share corners with four equivalent CoTa6Cr2Co4 cuboctahedra, corners with eight CrTa6Co6 cuboctahedra, edges with six equivalent CoTa6Cr4Co2 cuboctahedra, faces with eight CoTa6Cr4Co2 cuboctahedra, and faces with twelve CrTa6Co6 cuboctahedra. Both Co–Co bond lengths are 2.42 Å. In the second Co site, Co is bonded to six Ta, two equivalent Cr, and four Co atoms to form distorted CoTa6Cr2Co4 cuboctahedra that share corners with eight CoTa6Cr4Co2 cuboctahedra, corners with ten CrTa6Cr4Co2 cuboctahedra, edges with two equivalent CoTa6Cr2Co4 cuboctahedra, edges with four equivalent CrTa6Cr4Co2 cuboctahedra, faces with eight CrTa6Co6 cuboctahedra, and faces with ten CoTa6Cr4Co2 cuboctahedra. There are one shorter (2.38 Å) and one longer (2.44 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3ZnCr8 by Materials Project

Cr8ZnAl3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 9-coordinate geometry to four equivalent Cr, four equivalent Zn, and one Al atom. All Cr–Cr bond lengths are 2.39 Å. All Cr–Zn bond lengths are 2.64 Å. The Cr–Al bond length is 2.73 Å. In the second Cr site, Cr is bonded in a 9-coordinate geometry to four equivalent Cr and five Al atoms. All Cr–Cr bond lengths are 2.40 Å. There are four shorter (2.63 Å) and one longer (2.72 Å) Cr–Al bond lengths. In the third Cr site, Cr is bonded in a 9-coordinate geometry to four equivalent Cr and five Al atoms. There are four shorter (2.63 Å) and one longer (2.71 Å) Cr–Al bond lengths. In the fourth Cr site, Cr is bonded in a 8-coordinate geometry to four equivalent Cr, one Zn, and four equivalent Al atoms. The Cr–Zn bond length is 2.71 Å. All Cr–Al bond lengths are 2.64 Å. Zn is bonded in a 8-coordinate geometry to ten Cr and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.98 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Cr and four equivalent Al atoms. All Al–Al bond lengths are 2.98 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to ten Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrCo by Materials Project

ZrCrCo is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are one shorter (2.99 Å) and three longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.81–2.94 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Cr, and five Co atoms. There are two shorter (3.05 Å) and one longer (3.15 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.90–2.98 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.81–2.94 Å. In the fourth Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Cr, and five Co atoms. There are a spread of Zr–Zr bond distances ranging from 2.99–3.15 Å. There are a spread of Zr–Cr bond distances ranging from 2.90–2.98 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. Both Zr–Zr bond lengths are 3.05 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.81–2.94 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Co atoms to form distorted CrZr6Co6 cuboctahedra that share corners with four equivalent CoZr6Cr4Co2 cuboctahedra, corners with fourteen CrZr6Co6 cuboctahedra, edges with six CrZr6Co6 cuboctahedra, faces with four equivalent CrZr6Cr4Co2 cuboctahedra, and faces with fourteen CoZr6Cr4Co2 cuboctahedra. There are a spread of Cr–Co bond distances ranging from 2.39–2.45 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Co atoms to form CrZr6Cr4Co2 cuboctahedra that share corners with eight CrZr6Co6 cuboctahedra, corners with ten CoZr6Cr4Co2 cuboctahedra, edges with two equivalent CrZr6Cr4Co2 cuboctahedra, edges with four equivalent CoZr6Cr2Co4 cuboctahedra, faces with eight CoZr6Cr4Co2 cuboctahedra, and faces with ten CrZr6Co6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.39–2.52 Å. Both Cr–Co bond lengths are 2.57 Å. In the third Cr site, Cr is bonded to six Zr, four equivalent Cr, and two equivalent Co atoms to form CrZr6Cr4Co2 cuboctahedra that share corners with six CrZr6Co6 cuboctahedra, corners with twelve CoZr6Cr4Co2 cuboctahedra, edges with six CrZr6Co6 cuboctahedra, faces with eight equivalent CrZr6Cr4Co2 cuboctahedra, and faces with ten CoZr6Cr4Co2 cuboctahedra. Both Cr–Co bond lengths are 2.59 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Zr, four Cr, and two equivalent Co atoms to form distorted CoZr6Cr4Co2 cuboctahedra that share corners with four equivalent CoZr6Cr2Co4 cuboctahedra, corners with eight CrZr6Co6 cuboctahedra, edges with six equivalent CoZr6Cr4Co2 cuboctahedra, faces with eight CoZr6Cr4Co2 cuboctahedra, and faces with twelve CrZr6Co6 cuboctahedra. Both Co–Co bond lengths are 2.52 Å. In the second Co site, Co is bonded to six Zr, two equivalent Cr, and four Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with eight CoZr6Cr4Co2 cuboctahedra, corners with ten CrZr6Cr4Co2 cuboctahedra, edges with two equivalent CoZr6Cr2Co4 cuboctahedra, edges with four equivalent CrZr6Cr4Co2 cuboctahedra, faces with eight CrZr6Co6 cuboctahedra, and faces with ten CoZr6Cr4Co2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.53 Å) Co–Co bond lengths.

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