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Materials Data on Li5Mn4(P2O7)4 by Materials Project

Li5Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.59 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.83–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 1.83–1.95 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Li–O bond distances ranging from 1.90–1.97 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.63 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.47 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.28 Å. There are eight inequivalent Mn+2.75+ sites. In the first Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.92–2.18 Å. In the second Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.14 Å. In the third Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.14 Å. In the fourth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the fifth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.30 Å. In the sixth Mn+2.75+ site, Mn+2.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.69 Å. In the seventh Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.64 Å. In the eighth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.46 Å. There are sixteen 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, a cornercorner with one PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 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, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Mn3Ga2Si by Materials Project

Gd3Mn3SiGa2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.20–3.35 Å. There are one shorter (2.97 Å) and two longer (2.99 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.22–3.38 Å. There are one shorter (2.97 Å) and two longer (2.98 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. In the third Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.19–3.37 Å. There are one shorter (2.96 Å) and two longer (3.00 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. There are one shorter (2.86 Å) and one longer (2.91 Å) Mn–Mn bond lengths. There are two shorter (2.66 Å) and one longer (2.82 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.71 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. The Mn–Mn bond length is 2.85 Å. There are two shorter (2.65 Å) and one longer (2.83 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.74 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. There are two shorter (2.66 Å) and one longer (2.79 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.74 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Gd and six Mn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Gd and three Mn atoms. Si is bonded in a 9-coordinate geometry to six Gd and three Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrErMn4Co13 by Materials Project

ErPrMn4Co13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to three Mn and sixteen Co atoms. There are one shorter (2.99 Å) and two longer (3.26 Å) Er–Mn bond lengths. There are a spread of Er–Co bond distances ranging from 2.98–3.27 Å. Pr is bonded in a 10-coordinate geometry to one Mn and sixteen Co atoms. The Pr–Mn bond length is 3.04 Å. There are a spread of Pr–Co bond distances ranging from 2.99–3.32 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Er, three Mn, and ten Co atoms. There are one shorter (2.53 Å) and two longer (2.57 Å) Mn–Mn bond lengths. There are a spread of Mn–Co bond distances ranging from 2.50–2.76 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to one Pr, three Mn, and ten Co atoms. Both Mn–Mn bond lengths are 2.59 Å. There are a spread of Mn–Co bond distances ranging from 2.52–2.75 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to one Er, two Mn, and eight Co atoms. There are a spread of Mn–Co bond distances ranging from 2.40–2.45 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to one Er, one Pr, three Mn, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.61 Å. In the second Co site, Co is bonded in a 1-coordinate geometry to one Er, one Pr, three Mn, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.63 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to one Er, one Pr, four Mn, and six Co atoms. There are a spread of Co–Co bond distances ranging from 2.52–2.67 Å. In the fourth Co site, Co is bonded to one Er, two equivalent Pr, two Mn, and seven Co atoms to form a mixture of distorted edge, corner, and face-sharing CoPr2ErMn2Co7 cuboctahedra. There are one shorter (2.43 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to one Er, two equivalent Pr, three Mn, and six Co atoms to form distorted CoPr2ErMn3Co6 cuboctahedra that share corners with ten CoPr2ErMn3Co6 cuboctahedra, edges with five CoPr2ErMn2Co7 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. Both Co–Co bond lengths are 2.46 Å. In the sixth Co site, Co is bonded to two equivalent Er, one Pr, two Mn, and seven Co atoms to form a mixture of distorted edge, corner, and face-sharing CoPrEr2Mn2Co7 cuboctahedra. The Co–Co bond length is 2.43 Å. In the seventh Co site, Co is bonded to two equivalent Er, one Pr, three Mn, and six Co atoms to form distorted CoPrEr2Mn3Co6 cuboctahedra that share corners with ten CoPr2ErMn2Co7 cuboctahedra, edges with five CoPr2ErMn3Co6 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. In the eighth Co site, Co is bonded in a 12-coordinate geometry to one Er, one Pr, two Mn, and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Mn25(Cl3O10)4 by Materials Project

Yb6Mn25(O10Cl3)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Yb–O bond lengths are 2.43 Å. In the second Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Yb–O bond lengths are 2.42 Å. In the third Yb site, Yb is bonded in an octahedral geometry to six O atoms. There are one shorter (2.22 Å) and five longer (2.23 Å) Yb–O bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two equivalent Cl atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.81 Å. In the second Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two equivalent Cl atoms. There is two shorter (1.88 Å) and two longer (1.98 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.97 Å. In the third Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two Cl atoms. There is two shorter (1.89 Å) and two longer (1.98 Å) Mn–O bond length. There are one shorter (2.76 Å) and one longer (3.04 Å) Mn–Cl bond lengths. In the fourth Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two Cl atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) Mn–O bond length. There are one shorter (2.77 Å) and one longer (3.01 Å) Mn–Cl bond lengths. In the fifth Mn site, Mn is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.67 Å) and four longer (2.72 Å) Mn–Cl bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to one Yb and three Mn atoms to form a mixture of distorted edge and corner-sharing OYbMn3 trigonal pyramids. In the second O site, O is bonded in a trigonal planar geometry to one Yb and two equivalent Mn atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Yb and two equivalent Mn atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Yb and two Mn atoms. In the fifth O site, O is bonded to one Yb and three Mn atoms to form a mixture of distorted edge and corner-sharing OYbMn3 trigonal pyramids. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to four equivalent Mn atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to five Mn atoms. In the third Cl site, Cl is bonded in a 4-coordinate geometry to four Mn atoms. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to five Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3TiMn8 by Materials Project

Zr3TiMn8 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, and twelve Mn atoms. The Zr–Zr bond length is 3.09 Å. All Zr–Ti bond lengths are 2.98 Å. There are a spread of Zr–Mn bond distances ranging from 2.84–2.88 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.01 Å. There are a spread of Zr–Mn bond distances ranging from 2.86–2.94 Å. In the third Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Ti, and twelve Mn atoms. The Zr–Ti bond length is 3.00 Å. There are nine shorter (2.87 Å) and three longer (2.97 Å) Zr–Mn bond lengths. Ti is bonded in a 4-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Ti–Mn bond distances ranging from 2.85–2.88 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr, three equivalent Ti, and six Mn atoms to form MnZr3Ti3Mn6 cuboctahedra that share corners with twelve MnZr4Ti2Mn6 cuboctahedra, edges with six equivalent MnZr3Ti3Mn6 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are three shorter (2.45 Å) and three longer (2.48 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnZr4Ti2Mn6 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnZr3Ti3Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.52 Å. In the third Mn site, Mn is bonded to four Zr, two equivalent Ti, and six Mn atoms to form MnZr4Ti2Mn6 cuboctahedra that share corners with eighteen MnZr3Ti3Mn6 cuboctahedra, edges with six MnZr5TiMn6 cuboctahedra, and faces with eighteen MnZr3Ti3Mn6 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.47 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to five Zr, one Ti, and six Mn atoms to form MnZr5TiMn6 cuboctahedra that share corners with eighteen MnZr3Ti3Mn6 cuboctahedra, edges with six MnZr5TiMn6 cuboctahedra, and faces with eighteen MnZr3Ti3Mn6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.49 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMnBe2Si5O17 by Materials Project

CaBe2MnSi5O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.98 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.97 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.96 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.97 Å. There are six inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Be–O bond distances ranging from 1.59–1.72 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Be–O bond distances ranging from 1.59–1.72 Å. In the third Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Be–O bond distances ranging from 1.58–1.76 Å. In the fourth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Be–O bond distances ranging from 1.58–1.76 Å. In the fifth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Be–O bond distances ranging from 1.58–1.76 Å. In the sixth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Be–O bond distances ranging from 1.58–1.76 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent BeO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.17 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent BeO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.16 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two BeO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two BeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two BeO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two BeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. There are fifteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with four BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with four BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with four BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with four BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. The O–Be bond length is 1.62 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. The O–Be bond length is 1.62 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. The O–Be bond length is 1.72 Å. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. The O–Be bond length is 1.72 Å. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. Both O–Si bond lengths are 1.62 Å. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. Both O–Si bond lengths are 1.62 Å. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. Both O–Si bond lengths are 1.62 Å. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. Both O–Si bond lengths are 1.62 Å. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. Both O–Si bond lengths are 1.62 Å. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. Both O–Si bond lengths are 1.62 Å. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.64 Å. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the fortieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the forty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho9Er3(MnBi2)2 by Materials Project

Er3Ho9(MnBi2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. There are nine inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Ho–Mn bond length is 3.23 Å. All Ho–Bi bond lengths are 3.32 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Ho–Mn bond length is 3.23 Å. All Ho–Bi bond lengths are 3.32 Å. In the third Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Ho–Mn bond length is 3.24 Å. All Ho–Bi bond lengths are 3.32 Å. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.88 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Ho–Bi bond lengths. In the fifth Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the sixth Ho site, Ho is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the seventh Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the eighth Ho site, Ho is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the ninth Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to two Er and seven Ho atoms. In the second Mn site, Mn is bonded in a 9-coordinate geometry to one Er and eight Ho atoms. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to four Er and five Ho atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Er and seven Ho atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Er and seven Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZr3Mn8 by Materials Project

CeZr3Mn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are one shorter (3.08 Å) and three longer (3.09 Å) Ce–Zr bond lengths. There are a spread of Ce–Mn bond distances ranging from 2.93–3.02 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Ce, one Zr, and twelve Mn atoms. The Zr–Zr bond length is 3.03 Å. There are six shorter (2.98 Å) and six longer (2.99 Å) Zr–Mn bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.11 Å. There are a spread of Zr–Mn bond distances ranging from 2.87–2.98 Å. In the third Zr site, Zr is bonded in a 9-coordinate geometry to one Ce, three equivalent Zr, and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.87–2.99 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Ce, three equivalent Zr, and six Mn atoms to form MnCe3Zr3Mn6 cuboctahedra that share corners with twelve MnCe2Zr4Mn6 cuboctahedra, edges with six equivalent MnCe3Zr3Mn6 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are three shorter (2.54 Å) and three longer (2.55 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnCe2Zr4Mn6 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnCe3Zr3Mn6 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.47 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to two equivalent Ce, four Zr, and six Mn atoms to form MnCe2Zr4Mn6 cuboctahedra that share corners with eighteen MnCe3Zr3Mn6 cuboctahedra, edges with six MnCeZr5Mn6 cuboctahedra, and faces with eighteen MnCe3Zr3Mn6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to one Ce, five Zr, and six Mn atoms to form MnCeZr5Mn6 cuboctahedra that share corners with eighteen MnCe3Zr3Mn6 cuboctahedra, edges with six MnCeZr5Mn6 cuboctahedra, and faces with eighteen MnCe3Zr3Mn6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScMnCr by Materials Project

ScCrMn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cr, and five Mn atoms. There are three shorter (3.05 Å) and one longer (3.06 Å) Sc–Sc bond lengths. There are four shorter (2.92 Å) and three longer (2.93 Å) Sc–Cr bond lengths. There are a spread of Sc–Mn bond distances ranging from 2.83–2.93 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. There are one shorter (2.94 Å) and two longer (3.05 Å) Sc–Sc bond lengths. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. All Sc–Sc bond lengths are 3.05 Å. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cr, and five Mn atoms. Both Sc–Sc bond lengths are 3.05 Å. There are four shorter (2.92 Å) and three longer (2.93 Å) Sc–Cr bond lengths. There are a spread of Sc–Mn bond distances ranging from 2.83–2.93 Å. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cr, and five Mn atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Sc–Sc bond lengths. There are four shorter (2.92 Å) and three longer (2.93 Å) Sc–Cr bond lengths. There are a spread of Sc–Mn bond distances ranging from 2.83–2.93 Å. In the sixth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. The Sc–Sc bond length is 2.94 Å. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. In the seventh Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Sc, two equivalent Cr, and four Mn atoms to form CrSc6Mn4Cr2 cuboctahedra that share corners with four equivalent CrSc6Mn2Cr4 cuboctahedra, corners with eight MnSc6Cr6 cuboctahedra, edges with six equivalent CrSc6Mn4Cr2 cuboctahedra, faces with eight CrSc6Mn4Cr2 cuboctahedra, and faces with twelve MnSc6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. There are a spread of Cr–Mn bond distances ranging from 2.45–2.50 Å. In the second Cr site, Cr is bonded to six Sc, four Cr, and two equivalent Mn atoms to form CrSc6Mn2Cr4 cuboctahedra that share corners with eight CrSc6Mn4Cr2 cuboctahedra, corners with ten MnSc6Mn4Cr2 cuboctahedra, edges with two equivalent CrSc6Mn2Cr4 cuboctahedra, edges with four equivalent MnSc6Mn4Cr2 cuboctahedra, faces with eight MnSc6Cr6 cuboctahedra, and faces with ten CrSc6Mn4Cr2 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.54 Å) Cr–Cr bond lengths. There are one shorter (2.43 Å) and one longer (2.55 Å) Cr–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Sc and six Cr atoms to form MnSc6Cr6 cuboctahedra that share corners with four equivalent CrSc6Mn4Cr2 cuboctahedra, corners with fourteen MnSc6Cr6 cuboctahedra, edges with six MnSc6Cr6 cuboctahedra, faces with four equivalent MnSc6Mn4Cr2 cuboctahedra, and faces with fourteen CrSc6Mn4Cr2 cuboctahedra. In the second Mn site, Mn is bonded to six Sc, two equivalent Cr, and four Mn atoms to form MnSc6Mn4Cr2 cuboctahedra that share corners with eight MnSc6Cr6 cuboctahedra, corners with ten CrSc6Mn4Cr2 cuboctahedra, edges with two equivalent MnSc6Mn4Cr2 cuboctahedra, edges with four equivalent CrSc6Mn2Cr4 cuboctahedra, faces with eight CrSc6Mn4Cr2 cuboctahedra, and faces with ten MnSc6Cr6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.56 Å. In the third Mn site, Mn is bonded to six Sc, two equivalent Cr, and four equivalent Mn atoms to form MnSc6Mn4Cr2 cuboctahedra that share corners with six MnSc6Cr6 cuboctahedra, corners with twelve CrSc6Mn4Cr2 cuboctahedra, edges with six MnSc6Cr6 cuboctahedra, faces with eight equivalent MnSc6Mn4Cr2 cuboctahedra, and faces with ten CrSc6Mn4Cr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Mn4P5H3O20 by Materials Project

K3Mn4P5H3O20 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two H1+ and ten O2- atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.70–3.32 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 2.70–2.93 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.87 Å. There are a spread of K–O bond distances ranging from 2.70–2.87 Å. There are four inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.07–2.32 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.77 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Mn–O bond distances ranging from 1.92–2.36 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Mn–O bond distances ranging from 2.16–2.32 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two K1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.35 Å) H–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn+2.25+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two Mn+2.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mn+2.25+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mn+2.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn+2.25+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn+2.25+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded to two K1+, one Mn+2.25+, and one P5+ atom to form distorted corner-sharing OK2MnP tetrahedra. In the sixteenth O2- site, O2- is bonded to two K1+, one Mn+2.25+, and one P5+ atom to form distorted corner-sharing OK2MnP tetrahedra. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Mn+2.25+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Mn+2.25+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn+2.25+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn+2.25+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMn2Fe4O11 by Materials Project

BaMn2Fe4O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with two FeO6 octahedra, edges with four MnO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with two FeO6 octahedra, edges with four MnO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.96 Å. There are four inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO6 octahedra, corners with two FeO5 trigonal bipyramids, edges with two BaO12 cuboctahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO6 octahedra, corners with two FeO5 trigonal bipyramids, edges with two BaO12 cuboctahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the third Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO6 octahedra, corners with two FeO5 trigonal bipyramids, edges with two BaO12 cuboctahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fourth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO6 octahedra, corners with two FeO5 trigonal bipyramids, edges with two BaO12 cuboctahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. There are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two FeO5 trigonal bipyramids, edges with two BaO12 cuboctahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two FeO5 trigonal bipyramids, edges with two BaO12 cuboctahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with eight FeO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Fe–O bond distances ranging from 1.88–2.62 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with eight FeO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Fe–O bond distances ranging from 1.88–2.63 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Mn+4.50+, and one Fe+2.75+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn+4.50+, and two Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn+4.50+, and two Fe+2.75+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Mn+4.50+, and one Fe+2.75+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn+4.50+, and two Fe+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn+4.50+, and two Fe+2.75+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn+4.50+, and two Fe+2.75+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Mn+4.50+, and one Fe+2.75+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn+4.50+, and two Fe+2.75+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn+4.50+, and two Fe+2.75+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Mn+4.50+, and one Fe+2.75+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn+4.50+, and two Fe+2.75+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+4.50+ and two Fe+2.75+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+4.50+ and two Fe+2.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+4.50+ and two Fe+2.75+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+4.50+ and two Fe+2.75+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Fe+2.75+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Fe+2.75+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Fe+2.75+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Fe+2.75+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Fe+2.75+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Fe+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLaMn2O6 by Materials Project

CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.85 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.74 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.76 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.92 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.98 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.98 Å. There are four inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Mn–O bond distances ranging from 1.95–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two La3+, and two Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, and two equivalent Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Mn3 by Materials Project

Yb4Mn3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.00–3.46 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.01–3.45 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to seven Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.01–3.46 Å. In the fourth Yb site, Yb is bonded in a 4-coordinate geometry to four Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.08–3.28 Å. In the fifth Yb site, Yb is bonded in a 4-coordinate geometry to four Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.08–3.28 Å. In the sixth Yb site, Yb is bonded in a 4-coordinate geometry to four Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.08–3.28 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six Yb and three Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.43–2.45 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to eight Yb and one Mn atom. In the third Mn site, Mn is bonded in a 9-coordinate geometry to eight Yb and one Mn atom. In the fourth Mn site, Mn is bonded in a 9-coordinate geometry to eight Yb and one Mn atom. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to six Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn9Al4V3 by Materials Project

V3Mn9Al4 is Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a body-centered cubic geometry to eight Mn atoms. There are a spread of V–Mn bond distances ranging from 2.51–2.53 Å. In the second V site, V is bonded in a body-centered cubic geometry to eight Mn atoms. There are two shorter (2.51 Å) and six longer (2.52 Å) V–Mn bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are three shorter (2.52 Å) and one longer (2.54 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a body-centered cubic geometry to four V and four equivalent Al atoms. All Mn–Al bond lengths are 2.52 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to three equivalent V, one Mn, and four Al atoms. The Mn–Mn bond length is 2.50 Å. All Mn–Al bond lengths are 2.52 Å. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to one V, three equivalent Mn, and four equivalent Al atoms. All Mn–Mn bond lengths are 2.51 Å. There are one shorter (2.49 Å) and three longer (2.51 Å) Mn–Al bond lengths. In the fifth Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Mn and six equivalent Al atoms. All Mn–Al bond lengths are 2.89 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Mn atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to eleven Mn atoms.

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 OSTI2019

Materials Data on K2Mn7H18(C9O20)2 by Materials Project

K2Mn7H14(C7O16)2(CHO2)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four formic acid molecules and one K2Mn7H14(C7O16)2 cluster. In the K2Mn7H14(C7O16)2 cluster, K is bonded in a 1-coordinate geometry to one O atom. The K–O bond length is 2.42 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to four O atoms. There is two shorter (1.61 Å) and two longer (2.12 Å) Mn–O bond length. In the second Mn site, Mn is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.45 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Mn–O bond distances ranging from 1.64–2.28 Å. In the fourth Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.37–2.08 Å. There are seven inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to one H and two O atoms. The C–H bond length is 1.21 Å. There is one shorter (0.89 Å) and one longer (1.35 Å) C–O bond length. In the second C site, C is bonded in a 3-coordinate geometry to one H and two O atoms. The C–H bond length is 1.05 Å. There is one shorter (1.17 Å) and one longer (1.56 Å) C–O bond length. In the third C site, C is bonded in a 1-coordinate geometry to one H and two O atoms. The C–H bond length is 1.47 Å. There is one shorter (0.87 Å) and one longer (1.50 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to one H and two O atoms. The C–H bond length is 1.12 Å. There is one shorter (1.22 Å) and one longer (1.37 Å) C–O bond length. In the fifth C site, C is bonded in a distorted trigonal planar geometry to one H and two O atoms. The C–H bond length is 0.97 Å. There is one shorter (1.50 Å) and one longer (1.70 Å) C–O bond length. In the sixth C site, C is bonded in a distorted trigonal planar geometry to one H and two O atoms. The C–H bond length is 1.11 Å. There is one shorter (1.52 Å) and one longer (1.75 Å) C–O bond length. In the seventh C site, C is bonded in a distorted trigonal planar geometry to one H and two O atoms. The C–H bond length is 1.06 Å. There is one shorter (1.42 Å) and one longer (1.69 Å) C–O bond length. There are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a distorted single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Mn and one C atom. In the second O site, O is bonded in a single-bond geometry to one Mn atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mn and one C atom. In the fourth O site, O is bonded in a single-bond geometry to two Mn atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Mn and one C atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one C atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one C atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Mn and one C atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one K, one Mn, and one C atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mn and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Mn and one C atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Mn and one C atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Mn and one C atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one C atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn11Pd21 by Materials Project

Mn11Pd21 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. There are four shorter (2.69 Å) and four longer (2.76 Å) Mn–Pd bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to eleven Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.74–2.86 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to ten Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.72–2.87 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to ten Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.72–2.87 Å. In the fifth Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms. All Mn–Pd bond lengths are 2.73 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to ten Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.72–2.87 Å. In the seventh Mn site, Mn is bonded in a 12-coordinate geometry to ten Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.72–2.87 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Mn and eight equivalent Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with sixteen equivalent PdMn6Pd2 cuboctahedra and faces with six PdMn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.80 Å. In the second Pd site, Pd is bonded to four Mn and eight equivalent Pd atoms to form a mixture of face and corner-sharing PdMn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.73 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to five Mn and three Pd atoms. The Pd–Pd bond length is 2.77 Å. In the fourth Pd site, Pd is bonded to four equivalent Mn and eight Pd atoms to form PdMn4Pd8 cuboctahedra that share corners with twenty PdMn4Pd8 cuboctahedra, edges with four equivalent PdMn6Pd2 cuboctahedra, and faces with two equivalent PdMn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.74 Å. In the fifth Pd site, Pd is bonded to six Mn and two Pd atoms to form distorted PdMn6Pd2 cuboctahedra that share corners with ten PdMn4Pd8 cuboctahedra, edges with eight PdMn4Pd8 cuboctahedra, and faces with four equivalent PdMn6Pd2 cuboctahedra. The Pd–Pd bond length is 2.75 Å. In the sixth Pd site, Pd is bonded to four Mn and eight equivalent Pd atoms to form PdMn4Pd8 cuboctahedra that share corners with twelve PdMn4Pd8 cuboctahedra and edges with eight equivalent PdMn6Pd2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5CoO12 by Materials Project

Li4Mn5CoO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 2.01–2.16 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.16 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.18 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Co4+ atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Co trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Co4+ atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Co trigonal bipyramids. In the third O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with five OLi2Mn3 trigonal bipyramids and edges with five OLi2Mn2Co trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with five OLi2Mn2Co trigonal bipyramids and edges with five OLi2Mn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form OLi2Mn3 trigonal bipyramids that share corners with five OLi2Mn3 trigonal bipyramids and edges with five OLi2Mn2Co trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.20+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with five OLi2Mn2Co trigonal bipyramids and edges with five OLi2Mn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Co4+ atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Co trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.20+ and one Co4+ atom. In the tenth O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Co4+ atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Co trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.20+ and one Co4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.20+ atoms.

36 MATERIALS SCIENCE↗