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DOE OSTI2020

Materials Data on Cr6O11 by Materials Project

Cr6O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–O bond distances ranging from 1.93–1.96 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–O bond distances ranging from 1.93–1.97 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Cr–O bond distances ranging from 1.91–2.11 Å. In the fourth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Cr–O bond distances ranging from 1.90–2.06 Å. In the fifth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Cr–O bond distances ranging from 1.94–2.06 Å. In the sixth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Cr–O bond distances ranging from 1.91–2.09 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Cr+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the fifth O2- site, O2- is bonded to four Cr+3.67+ atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the ninth O2- site, O2- is bonded to four Cr+3.67+ atoms to form distorted edge-sharing OCr4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the eleventh O2- site, O2- is bonded to four Cr+3.67+ atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMnCr by Materials Project

TiCrMn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. There are three shorter (2.94 Å) and one longer (2.97 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to four Ti, five Cr, and seven Mn atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Ti–Ti bond lengths. There are three shorter (2.81 Å) and two longer (2.82 Å) Ti–Cr bond lengths. There are five shorter (2.81 Å) and two longer (2.82 Å) Ti–Mn bond lengths. In the third Ti site, Ti is bonded in a 5-coordinate geometry to four Ti, five Cr, and seven Mn atoms. All Ti–Ti bond lengths are 2.94 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ti–Cr bond lengths. There are five shorter (2.81 Å) and two longer (2.82 Å) Ti–Mn bond lengths. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. The Ti–Ti bond length is 2.94 Å. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. There are two shorter (2.94 Å) and one longer (2.97 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to four Ti, five Cr, and seven Mn atoms. The Ti–Ti bond length is 2.91 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ti–Cr bond lengths. There are five shorter (2.81 Å) and two longer (2.82 Å) Ti–Mn bond lengths. In the seventh Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. Both Ti–Ti bond lengths are 2.94 Å. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti, two equivalent Cr, and four Mn atoms to form distorted CrTi6Mn4Cr2 cuboctahedra that share corners with four equivalent CrTi6Mn2Cr4 cuboctahedra, corners with eight MnTi6Cr6 cuboctahedra, edges with six equivalent CrTi6Mn4Cr2 cuboctahedra, faces with eight CrTi6Mn4Cr2 cuboctahedra, and faces with twelve MnTi6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.46 Å. There are a spread of Cr–Mn bond distances ranging from 2.39–2.45 Å. In the second Cr site, Cr is bonded to six Ti, four Cr, and two equivalent Mn atoms to form distorted CrTi6Mn2Cr4 cuboctahedra that share corners with eight CrTi6Mn4Cr2 cuboctahedra, corners with ten MnTi6Mn4Cr2 cuboctahedra, edges with two equivalent CrTi6Mn2Cr4 cuboctahedra, edges with four equivalent MnTi6Mn4Cr2 cuboctahedra, faces with eight MnTi6Cr6 cuboctahedra, and faces with ten CrTi6Mn4Cr2 cuboctahedra. There are one shorter (2.36 Å) and one longer (2.45 Å) Cr–Cr bond lengths. There are one shorter (2.35 Å) and one longer (2.46 Å) Cr–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Ti and six Cr atoms to form distorted MnTi6Cr6 cuboctahedra that share corners with four equivalent CrTi6Mn4Cr2 cuboctahedra, corners with fourteen MnTi6Cr6 cuboctahedra, edges with six MnTi6Cr6 cuboctahedra, faces with four equivalent MnTi6Mn4Cr2 cuboctahedra, and faces with fourteen CrTi6Mn4Cr2 cuboctahedra. In the second Mn site, Mn is bonded to six Ti, two equivalent Cr, and four Mn atoms to form distorted MnTi6Mn4Cr2 cuboctahedra that share corners with eight MnTi6Cr6 cuboctahedra, corners with ten CrTi6Mn4Cr2 cuboctahedra, edges with two equivalent MnTi6Mn4Cr2 cuboctahedra, edges with four equivalent CrTi6Mn2Cr4 cuboctahedra, faces with eight CrTi6Mn4Cr2 cuboctahedra, and faces with ten MnTi6Cr6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.32–2.49 Å. In the third Mn site, Mn is bonded to six Ti, two equivalent Cr, and four equivalent Mn atoms to form distorted MnTi6Mn4Cr2 cuboctahedra that share corners with six MnTi6Cr6 cuboctahedra, corners with twelve CrTi6Mn4Cr2 cuboctahedra, edges with six MnTi6Cr6 cuboctahedra, faces with eight equivalent MnTi6Mn4Cr2 cuboctahedra, and faces with ten CrTi6Mn4Cr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Li3Cr4O16 by Materials Project

K8Li3Cr4O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.00 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.10 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.88 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.16 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.08 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.98 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.08 Å. In the eighth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with three LiO4 tetrahedra and corners with six CrO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.77–2.98 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid, corners with two equivalent CrO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.22 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids, corners with two equivalent CrO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. There are four inequivalent Cr+5.25+ sites. In the first Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.70–1.75 Å. In the second Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and an edgeedge with one LiO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.68 Å) Cr–O bond length. In the third Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid and corners with two equivalent LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.72–1.76 Å. In the fourth Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.70–1.75 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+5.25+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+5.25+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Li1+, and one Cr+5.25+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr+5.25+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+5.25+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+5.25+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Cr+5.25+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Li1+, and one Cr+5.25+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, two Li1+, and one Cr+5.25+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr+5.25+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Cr+5.25+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Cr+5.25+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Cr+5.25+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Cr+5.25+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+5.25+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Li1+, and one Cr+5.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Li9Cr4O16 by Materials Project

K8Li9Cr4O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.98 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.16 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.01 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.86 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.89 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.01 Å. In the seventh K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.72 Å) and one longer (2.98 Å) K–O bond lengths. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.02 Å. There are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.37 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. There are four inequivalent Cr+3.75+ sites. In the first Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO4 trigonal pyramids and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.81–1.83 Å. In the second Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.80–1.83 Å. In the third Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.80–1.84 Å. In the fourth Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 trigonal pyramids. There are a spread of Cr–O bond distances ranging from 1.90–1.95 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Cr+3.75+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+3.75+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Cr+3.75+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Li1+, and one Cr+3.75+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Li1+, and one Cr+3.75+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Li1+, and one Cr+3.75+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+3.75+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Cr+3.75+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Li5Cr2O8 by Materials Project

K4Li5Cr2O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.03 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.22 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.96 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.10 Å. In the sixth K1+ site, K1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.25 Å. In the seventh K1+ site, K1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.97 Å. In the eighth K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both K–O bond lengths are 2.70 Å. There are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two CrO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.17 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent CrO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.31 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two CrO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. There are four inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with three LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.89–1.96 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.78–1.84 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.89–1.96 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.78–1.88 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Li1+, and one Cr+3.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+, three Li1+, and one Cr+3.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, two Li1+, and one Cr+3.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one Cr+3.50+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Li1+, and one Cr+3.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+3.50+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Li1+, and one Cr+3.50+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, four Li1+, and one Cr+3.50+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, four Li1+, and one Cr+3.50+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+3.50+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.50+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.50+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to four K1+, two Li1+, and one Cr+3.50+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, four Li1+, and one Cr+3.50+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to four K1+, two Li1+, and one Cr+3.50+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, three Li1+, and one Cr+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCr2O10 by Materials Project

ThCr2O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.32–2.62 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.27–2.86 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.63–1.69 Å. In the third Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.68 Å. In the fourth Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one O atom. The O–O bond length is 2.04 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the ninth O site, O is bonded in a single-bond geometry to one Cr atom. In the tenth O site, O is bonded in a linear geometry to one Th and one Cr atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Th atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr12Fe3S20 by Materials Project

Cr12Fe3S20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cr+2.83+ sites. In the first Cr+2.83+ site, Cr+2.83+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve CrS6 octahedra, edges with two FeS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cr–S bond distances ranging from 2.36–2.40 Å. In the second Cr+2.83+ site, Cr+2.83+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one CrS6 octahedra, corners with five FeS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–S bond distances ranging from 2.28–2.48 Å. In the third Cr+2.83+ site, Cr+2.83+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CrS6 octahedra, corners with three FeS6 octahedra, edges with six CrS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cr–S bond distances ranging from 2.26–2.46 Å. In the fourth Cr+2.83+ site, Cr+2.83+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with four equivalent CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cr–S bond distances ranging from 2.25–2.46 Å. In the fifth Cr+2.83+ site, Cr+2.83+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CrS6 octahedra, corners with three FeS6 octahedra, edges with six CrS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cr–S bond distances ranging from 2.27–2.47 Å. In the sixth Cr+2.83+ site, Cr+2.83+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share a cornercorner with one CrS6 octahedra, corners with five FeS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cr–S bond distances ranging from 2.25–2.49 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve CrS6 octahedra, an edgeedge with one CrS6 octahedra, an edgeedge with one FeS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–S bond distances ranging from 2.27–2.49 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 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 52–54°. There are two shorter (2.29 Å) and four longer (2.36 Å) Fe–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.83+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+2.83+ and two equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.83+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.83+ and one Fe2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.83+ and one Fe2+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Cr+2.83+ and one Fe2+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Cr+2.83+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.83+ and one Fe2+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Cr+2.83+ and one Fe2+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Cr+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3(CrGa2)2 by Materials Project

Hf3(CrGa2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.71–3.02 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Cr and eight Ga atoms. Both Hf–Cr bond lengths are 2.94 Å. There are a spread of Hf–Ga bond distances ranging from 2.92–3.12 Å. In the third Hf site, Hf is bonded in a 8-coordinate geometry to two equivalent Cr and eight Ga atoms. Both Hf–Cr bond lengths are 2.80 Å. There are a spread of Hf–Ga bond distances ranging from 2.76–3.25 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Ga atoms. Both Hf–Cr bond lengths are 2.94 Å. There are a spread of Hf–Ga bond distances ranging from 2.73–2.93 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Ga atoms. Both Hf–Cr bond lengths are 2.95 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–2.94 Å. In the sixth Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Ga atoms. Both Hf–Cr bond lengths are 2.99 Å. There are a spread of Hf–Ga bond distances ranging from 2.74–2.88 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to five Hf, two equivalent Cr, and five Ga atoms. There are one shorter (2.38 Å) and one longer (2.88 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.55–2.60 Å. In the second Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and six Ga atoms. The Cr–Cr bond length is 2.47 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.71 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to seven Hf and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.69 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Hf, two equivalent Cr, and three Ga atoms. The Ga–Ga bond length is 2.62 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four equivalent Cr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to four Hf, four Cr, and one Ga atom. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al8Cr5 by Materials Project

Al8Cr5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to nine Cr and three equivalent Al atoms. There are a spread of Cr–Cr bond distances ranging from 2.30–2.71 Å. All Cr–Al bond lengths are 2.61 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Al atoms. There are three shorter (2.58 Å) and two longer (2.81 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.51–2.72 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Al atoms. Both Cr–Cr bond lengths are 2.82 Å. There are a spread of Cr–Al bond distances ranging from 2.55–2.64 Å. In the fourth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr and eight Al atoms. There are a spread of Cr–Al bond distances ranging from 2.60–2.88 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted cuboctahedral geometry to three equivalent Cr and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.77 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to four Cr and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four Cr and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.86 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to three Cr and eight Al atoms. Both Al–Al bond lengths are 2.92 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to five Cr and six Al atoms. Both Al–Al bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgCr3(SO4)6 by Materials Project

LiMgCr3(SO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.12 Å. There are three inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.06 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. There are six inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the third S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the fourth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fifth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the sixth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S+4.67+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one S+4.67+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr+5.67+, and one S+4.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnCr3(PO4)6 by Materials Project

Li6Cr3Mn(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.54 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.38 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.56 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.59 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.52 Å. There are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.06 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.04 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.23 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cr+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr+3.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Cr+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Cr+3.33+, and one P5+ atom to form distorted corner-sharing OLi2CrP trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded to three Li1+, one Cr+3.33+, and one P5+ atom to form distorted edge-sharing OLi3CrP trigonal bipyramids. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded to three Li1+, one Mn2+, and one P5+ atom to form distorted OLi3MnP trigonal bipyramids that share a cornercorner with one OLi2CrP trigonal pyramid and an edgeedge with one OLi3CrP trigonal bipyramid. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZnCr3(SO4)6 by Materials Project

LiCr3Zn(SO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. There are three inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.19 Å. There are six inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. In the third S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. In the fourth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fifth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the sixth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zn2+, and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr+5.67+ and one S+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S+4.67+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one S+4.67+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S+4.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S+4.67+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zn2+, and one S+4.67+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgCr3Se2(SO6)4 by Materials Project

LiMgCr3Se2(SO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. There are three inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.09 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Se–O bond distances ranging from 1.64–1.68 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is one shorter (1.64 Å) and three longer (1.67 Å) Se–O bond length. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the fourth S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S4+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgCr3(SO4)6 by Materials Project

LiMgCr3(SO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.13 Å. There are three inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. There are six inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. In the third S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. In the fourth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fifth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the sixth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr+5.67+ and one S+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S+4.67+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S+4.67+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Cr4O12 by Materials Project

Cr4Mn5O12 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.06 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.06 Å. In the fifth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.04–2.10 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mn–O bond distances ranging from 2.04–2.10 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mn–O bond distances ranging from 2.04–2.10 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.16 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There are four shorter (2.01 Å) and two longer (2.20 Å) Mn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the second O2- site, O2- is bonded to three Cr+3.50+ and one Mn2+ atom to form distorted OMnCr3 trigonal pyramids that share corners with three OMn2Cr2 tetrahedra, corners with four OMnCr3 trigonal pyramids, an edgeedge with one OMn2Cr2 tetrahedra, and an edgeedge with one OMn2Cr2 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+3.50+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the seventh O2- site, O2- is bonded to one Cr+3.50+ and three Mn2+ atoms to form distorted OMn3Cr trigonal pyramids that share corners with two equivalent OMn2Cr2 tetrahedra and corners with five OMnCr3 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share corners with two equivalent OMn2Cr2 tetrahedra, corners with three OMn3Cr trigonal pyramids, an edgeedge with one OMn2Cr2 tetrahedra, and an edgeedge with one OMnCr3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share corners with two OMn2Cr2 tetrahedra, corners with four OMnCr3 trigonal pyramids, and an edgeedge with one OMn2Cr2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cr+3.50+ and three Mn2+ atoms. In the eleventh O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 tetrahedra that share corners with two OMn2Cr2 tetrahedra, corners with five OMnCr3 trigonal pyramids, and edges with two OMn2Cr2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 tetrahedra that share corners with two OMn2Cr2 tetrahedra, corners with four OMnCr3 trigonal pyramids, and an edgeedge with one OMn2Cr2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrNi by Materials Project

ZrCrNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.05–3.08 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–3.01 Å. There are a spread of Zr–Ni bond distances ranging from 2.86–2.93 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Ni atoms. The Zr–Zr bond length is 3.01 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–3.08 Å. There are a spread of Zr–Ni bond distances ranging from 2.85–2.98 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Ni atoms. There are two shorter (3.07 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.88–3.08 Å. There are a spread of Zr–Ni bond distances ranging from 2.85–2.98 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Ni atoms. The Zr–Zr bond length is 3.08 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–3.01 Å. There are a spread of Zr–Ni bond distances ranging from 2.86–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Ni atoms. The Zr–Zr bond length is 3.01 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–3.08 Å. There are a spread of Zr–Ni bond distances ranging from 2.85–2.98 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Ni atoms. There are one shorter (3.05 Å) and two longer (3.07 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–3.01 Å. There are a spread of Zr–Ni bond distances ranging from 2.86–2.93 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, two equivalent Cr, and four Ni atoms to form distorted CrZr6Cr2Ni4 cuboctahedra that share corners with four equivalent CrZr6Cr4Ni2 cuboctahedra, corners with eight NiZr6Cr6 cuboctahedra, edges with six equivalent CrZr6Cr2Ni4 cuboctahedra, faces with eight CrZr6Cr2Ni4 cuboctahedra, and faces with twelve NiZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.38 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.53 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Ni atoms to form distorted CrZr6Cr4Ni2 cuboctahedra that share corners with eight CrZr6Cr2Ni4 cuboctahedra, corners with ten NiZr6Cr2Ni4 cuboctahedra, edges with two equivalent CrZr6Cr4Ni2 cuboctahedra, edges with four equivalent NiZr6Cr2Ni4 cuboctahedra, faces with eight NiZr6Cr6 cuboctahedra, and faces with ten CrZr6Cr2Ni4 cuboctahedra. Both Cr–Cr bond lengths are 2.50 Å. There are one shorter (2.51 Å) and one longer (2.58 Å) Cr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Zr and six Cr atoms to form NiZr6Cr6 cuboctahedra that share corners with four equivalent CrZr6Cr2Ni4 cuboctahedra, corners with fourteen NiZr6Cr6 cuboctahedra, edges with six NiZr6Cr6 cuboctahedra, faces with four equivalent NiZr6Cr2Ni4 cuboctahedra, and faces with fourteen CrZr6Cr2Ni4 cuboctahedra. In the second Ni site, Ni is bonded to six Zr, two equivalent Cr, and four Ni atoms to form NiZr6Cr2Ni4 cuboctahedra that share corners with eight NiZr6Cr6 cuboctahedra, corners with ten CrZr6Cr2Ni4 cuboctahedra, edges with two equivalent NiZr6Cr2Ni4 cuboctahedra, edges with four equivalent CrZr6Cr4Ni2 cuboctahedra, faces with eight CrZr6Cr2Ni4 cuboctahedra, and faces with ten NiZr6Cr6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.56 Å. In the third Ni site, Ni is bonded to six Zr, two equivalent Cr, and four equivalent Ni atoms to form NiZr6Cr2Ni4 cuboctahedra that share corners with six NiZr6Cr6 cuboctahedra, corners with twelve CrZr6Cr2Ni4 cuboctahedra, edges with six NiZr6Cr6 cuboctahedra, faces with eight equivalent NiZr6Cr2Ni4 cuboctahedra, and faces with ten CrZr6Cr2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Cr4O12 by Materials Project

Cr4Mn5O12 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.08 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.05 Å. In the fifth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.05 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are one shorter (2.05 Å) and three longer (2.08 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mn–O bond distances ranging from 2.04–2.08 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mn–O bond distances ranging from 2.05–2.08 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.16 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr+3.50+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OMnCr3 trigonal pyramids. In the second O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share corners with nine OMnCr3 trigonal pyramids and edges with two OMn3Cr trigonal pyramids. In the third O2- site, O2- is bonded to three Cr+3.50+ and one Mn2+ atom to form distorted OMnCr3 trigonal pyramids that share a cornercorner with one OMn2Cr2 tetrahedra, corners with eight OMnCr3 trigonal pyramids, an edgeedge with one OMn2Cr2 tetrahedra, and an edgeedge with one OMn2Cr2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 tetrahedra that share corners with two equivalent OMn2Cr2 tetrahedra, corners with six OMnCr3 trigonal pyramids, and edges with two OMnCr3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share corners with eight OMn2Cr2 trigonal pyramids and edges with two OMnCr3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Cr+3.50+ and three Mn2+ atoms to form distorted OMn3Cr trigonal pyramids that share corners with nine OMnCr3 trigonal pyramids and edges with two OMn2Cr2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the tenth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share corners with two equivalent OMn2Cr2 tetrahedra, corners with seven OMnCr3 trigonal pyramids, and edges with two OMn2Cr2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Cr+3.50+ and three Mn2+ atoms to form distorted OMn3Cr trigonal pyramids that share corners with nine OMn2Cr2 trigonal pyramids and edges with two OMn3Cr trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share a cornercorner with one OMn2Cr2 tetrahedra, corners with eight OMnCr3 trigonal pyramids, an edgeedge with one OMn2Cr2 tetrahedra, and an edgeedge with one OMnCr3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrFe by Materials Project

ZrCrFe is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Fe atoms. There are a spread of Zr–Zr bond distances ranging from 3.04–3.09 Å. There are a spread of Zr–Cr bond distances ranging from 2.94–2.96 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.94 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Fe atoms. There are two shorter (3.06 Å) and one longer (3.14 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.95 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.94 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Fe atoms. There are one shorter (3.04 Å) and two longer (3.06 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.95 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.94 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Fe atoms. There are a spread of Zr–Cr bond distances ranging from 2.94–2.96 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.94 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Fe atoms. The Zr–Zr bond length is 3.09 Å. There are a spread of Zr–Cr bond distances ranging from 2.94–2.96 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Fe atoms. There are a spread of Zr–Cr bond distances ranging from 2.94–2.96 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.94 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Fe atoms to form CrZr6Fe6 cuboctahedra that share corners with four equivalent FeZr6Cr4Fe2 cuboctahedra, corners with fourteen CrZr6Fe6 cuboctahedra, edges with six CrZr6Fe6 cuboctahedra, faces with four equivalent CrZr6Cr4Fe2 cuboctahedra, and faces with fourteen FeZr6Cr4Fe2 cuboctahedra. There are a spread of Cr–Fe bond distances ranging from 2.46–2.50 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Fe atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with eight CrZr6Fe6 cuboctahedra, corners with ten FeZr6Cr4Fe2 cuboctahedra, edges with two equivalent CrZr6Cr4Fe2 cuboctahedra, edges with four equivalent FeZr6Cr2Fe4 cuboctahedra, faces with eight FeZr6Cr4Fe2 cuboctahedra, and faces with ten CrZr6Fe6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.45–2.53 Å. Both Cr–Fe bond lengths are 2.55 Å. In the third Cr site, Cr is bonded to six Zr, four equivalent Cr, and two equivalent Fe atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with six CrZr6Fe6 cuboctahedra, corners with twelve FeZr6Cr4Fe2 cuboctahedra, edges with six CrZr6Fe6 cuboctahedra, faces with eight equivalent CrZr6Cr4Fe2 cuboctahedra, and faces with ten FeZr6Cr4Fe2 cuboctahedra. Both Cr–Fe bond lengths are 2.55 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four Cr, and two equivalent Fe atoms to form FeZr6Cr4Fe2 cuboctahedra that share corners with four equivalent FeZr6Cr2Fe4 cuboctahedra, corners with eight CrZr6Fe6 cuboctahedra, edges with six equivalent FeZr6Cr4Fe2 cuboctahedra, faces with eight FeZr6Cr4Fe2 cuboctahedra, and faces with twelve CrZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to six Zr, two equivalent Cr, and four Fe atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with eight FeZr6Cr4Fe2 cuboctahedra, corners with ten CrZr6Cr4Fe2 cuboctahedra, edges with two equivalent FeZr6Cr2Fe4 cuboctahedra, edges with four equivalent CrZr6Cr4Fe2 cuboctahedra, faces with eight CrZr6Fe6 cuboctahedra, and faces with ten FeZr6Cr4Fe2 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.51 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗