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DOE OSTI2020

Materials Data on U(Al2Cr)4 by Materials Project

UCr4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All U–Cr bond lengths are 3.38 Å. There are four shorter (3.03 Å) and eight longer (3.15 Å) U–Al bond lengths. Cr is bonded to two equivalent U, two equivalent Cr, and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing CrU2Al8Cr2 cuboctahedra. Both Cr–Cr bond lengths are 2.50 Å. There are four shorter (2.56 Å) and four longer (2.67 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one U, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.88 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, four equivalent Cr, and six Al atoms. Both Al–Al bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3C2 by Materials Project

Cr3C2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to four C4- atoms to form corner-sharing CrC4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.96 Å) Cr–C bond length. In the second Cr+2.67+ site, Cr+2.67+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Cr–C bond distances ranging from 1.99–2.41 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to eight Cr+2.67+ atoms. In the second C4- site, C4- is bonded to six Cr+2.67+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Te4 by Materials Project

Cr3Te4 is MAX Phase-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cr3Te4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Cr–Te bond lengths are 2.81 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–Te bond distances ranging from 2.70–2.85 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Cr+2.67+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(CrSi)2 by Materials Project

GdCr2Si2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight Si4- atoms. There are three shorter (3.00 Å) and five longer (3.01 Å) Gd–Si bond lengths. There are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.41 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.41 Å) Cr–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.50 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four Cr+2.50+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr9In7S24 by Materials Project

Cr9In7S24 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.49 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.51 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.51 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.49 Å. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.49 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.50 Å. In the ninth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.51 Å. There are seven inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four InS6 octahedra and corners with eight CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are two shorter (2.50 Å) and two longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four InS6 octahedra and corners with eight CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are two shorter (2.50 Å) and two longer (2.51 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.73 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra and corners with eleven CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.73 Å. In the sixth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra and corners with eleven CrS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of In–S bond distances ranging from 2.48–2.52 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.56–2.68 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr3+ and one In3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the fifth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, corners with two equivalent SCr3In trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the seventh S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted corner-sharing SCr3In trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Cr3+ and two In3+ atoms. In the tenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr3In tetrahedra. In the eleventh S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with two SCr3In tetrahedra, corners with three SCr2In2 trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the thirteenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, corners with two equivalent SCr3In trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the fifteenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr2In2 tetrahedra. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one In3+ atom. In the seventeenth S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with two SCr3In tetrahedra, corners with three SCr3In trigonal pyramids, edges with two SCr2In2 tetrahedra, and an edgeedge with one SCr2In2 trigonal pyramid. In the eighteenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, edges with two SCr3In tetrahedra, and an edgeedge with one SCr2In2 trigonal pyramid. In the nineteenth S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In trigonal pyramids that share corners with eight SCr3In tetrahedra and corners with two SCr2In2 trigonal pyramids. In the twentieth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, edges with two SCr3In tetrahedra, and an edgeedge with one SCr2In2 trigonal pyramid. In the twenty-first S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SCr2In2 trigonal pyramids. In the twenty-second S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr2In2 tetrahedra. In the twenty-third S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with two SCr3In tetrahedra, corners with three SCr3In trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the twenty-fourth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr2In2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3(PO4)4 by Materials Project

Cr3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.93–2.24 Å. In the second Cr4+ site, Cr4+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.81–2.03 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.93–2.30 Å. In the fourth Cr4+ site, Cr4+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.78–2.03 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.89–2.27 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.94–2.30 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.93–2.24 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.94–2.29 Å. In the ninth Cr4+ site, Cr4+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.79–2.03 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and corners with two CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–46°. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and an edgeedge with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and an edgeedge with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and an edgeedge with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr4+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(Al2Cr)4 by Materials Project

Tm(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Tm–Cr bond lengths are 3.39 Å. There are four shorter (2.98 Å) and eight longer (3.20 Å) Tm–Al bond lengths. Cr is bonded to two equivalent Tm, two equivalent Cr, and eight Al atoms to form distorted CrTm2Al8Cr2 cuboctahedra that share corners with eight equivalent AlTm2Al6Cr4 cuboctahedra, corners with ten equivalent CrTm2Al8Cr2 cuboctahedra, edges with four equivalent CrTm2Al8Cr2 cuboctahedra, edges with four equivalent AlTm2Al6Cr4 cuboctahedra, faces with six equivalent CrTm2Al8Cr2 cuboctahedra, and faces with eight equivalent AlTm2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.57 Å) and four longer (2.67 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Tm, four equivalent Cr, and six Al atoms to form distorted AlTm2Al6Cr4 cuboctahedra that share corners with eight equivalent CrTm2Al8Cr2 cuboctahedra, corners with ten equivalent AlTm2Al6Cr4 cuboctahedra, edges with three equivalent AlTm2Al6Cr4 cuboctahedra, edges with four equivalent CrTm2Al8Cr2 cuboctahedra, faces with seven equivalent AlTm2Al6Cr4 cuboctahedra, and faces with eight equivalent CrTm2Al8Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.88 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Tm, four equivalent Cr, and five Al atoms. The Al–Al bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(Al2Cr)4 by Materials Project

Dy(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Dy–Cr bond lengths are 3.40 Å. There are four shorter (3.01 Å) and eight longer (3.21 Å) Dy–Al bond lengths. Cr is bonded to two equivalent Dy, two equivalent Cr, and eight Al atoms to form distorted CrDy2Al8Cr2 cuboctahedra that share corners with eight equivalent AlDy2Al6Cr4 cuboctahedra, corners with ten equivalent CrDy2Al8Cr2 cuboctahedra, edges with four equivalent CrDy2Al8Cr2 cuboctahedra, edges with four equivalent AlDy2Al6Cr4 cuboctahedra, faces with six equivalent CrDy2Al8Cr2 cuboctahedra, and faces with eight equivalent AlDy2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.52 Å. There are four shorter (2.58 Å) and four longer (2.68 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Dy, four equivalent Cr, and six Al atoms to form distorted AlDy2Al6Cr4 cuboctahedra that share corners with eight equivalent CrDy2Al8Cr2 cuboctahedra, corners with ten equivalent AlDy2Al6Cr4 cuboctahedra, edges with three equivalent AlDy2Al6Cr4 cuboctahedra, edges with four equivalent CrDy2Al8Cr2 cuboctahedra, faces with seven equivalent AlDy2Al6Cr4 cuboctahedra, and faces with eight equivalent CrDy2Al8Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.87 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Dy, four equivalent Cr, and five Al atoms. The Al–Al bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCr4O8 by Materials Project

CaCr4O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.41 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There is two shorter (1.95 Å) and four longer (1.98 Å) Cr–O bond length. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing CrO6 octahedra. All Cr–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CrS2)4 by Materials Project

Mg(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mg–S bond lengths are 2.54 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cr–S bond lengths are 2.39 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six CrS6 octahedra. There are two shorter (2.38 Å) and four longer (2.40 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CrS2)4 by Materials Project

Mg(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mg–S bond lengths are 2.57 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six CrS6 octahedra. There are two shorter (2.37 Å) and four longer (2.39 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cr–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCr2O4 by Materials Project

Cr2AlO4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six CrO6 octahedra. There are four shorter (2.10 Å) and two longer (2.15 Å) Cr–O bond lengths. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.10 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is one shorter (1.80 Å) and three longer (1.85 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr+2.50+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CrS2)4 by Materials Project

Zn(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six CrS6 octahedra. There are two shorter (2.36 Å) and four longer (2.37 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Cr–S bond lengths are 2.41 Å. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Zn–S bond lengths are 2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CrS2)4 by Materials Project

Zn(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cr–S bond lengths are 2.41 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.38 Å. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Zn–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCr2O4 by Materials Project

YCr2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.13 Å) and three longer (2.18 Å) Y–O bond lengths. There are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six CrO6 octahedra. There are four shorter (2.11 Å) and two longer (2.17 Å) Cr–O bond lengths. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Cr+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYCr3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Cr+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYCr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CrS2)2 by Materials Project

Li(CrS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent CrS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent CrS6 octahedra. There are a spread of Li–S bond distances ranging from 2.52–2.54 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with six equivalent LiS6 octahedra and corners with six equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are two shorter (2.18 Å) and two longer (2.27 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CrS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent LiS6 octahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCr2O4 by Materials Project

Cr2AlO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cr–O bond length. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Cr–O bond length. Al3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Al–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cr+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cr+2.50+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCr2O4 by Materials Project

MgCr2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Mg–O bond distances ranging from 1.97–2.03 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CrO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CrO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CrO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CrO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent CrO6 octahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CrO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.12 Å. There are nine inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CrO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the second Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CrO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. In the fifth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CrO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the seventh Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There is two shorter (1.90 Å) and two longer (1.99 Å) Cr–O bond length. In the eighth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the ninth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cr–O bond distances ranging from 1.93–2.04 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cr3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms.

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