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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 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↗
DOE OSTI2020

Materials Data on Li5Mn3Bi2(PO4)6 by Materials Project

Li5Mn3Bi2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.63 Å. In the third 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 1.87–2.18 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 1.88–2.17 Å. In the fifth 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 1.87–2.24 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.27 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.27 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.36 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.47 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.52 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 17–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+2.33+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+2.33+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Mn+2.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Bi3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2O3F by Materials Project

Mn2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. Both Mn–F bond lengths are 2.05 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is two shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. Both Mn–F bond lengths are 2.09 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. The Mn–F bond length is 2.06 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is two shorter (1.95 Å) and two longer (2.01 Å) Mn–O bond length. Both Mn–F bond lengths are 2.09 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Mn–O bond distances ranging from 1.87–1.95 Å. The Mn–F bond length is 2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5(CuO6)2 by Materials Project

Li4Mn5(CuO6)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three MnO6 octahedra, edges with two CuO6 octahedra, edges with three LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Li–O bond distances ranging from 1.99–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three MnO6 octahedra, edges with two LiO6 octahedra, edges with two CuO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.02–2.64 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–22°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three MnO6 octahedra, edges with two CuO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–O bond distances ranging from 2.06–2.30 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 MnO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with two MnO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three MnO6 octahedra, edges with two CuO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Mn–O bond distances ranging from 1.93–2.26 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three MnO6 octahedra, edges with two CuO6 octahedra, edges with three MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mn–O bond distances ranging from 1.92–2.16 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Cu–O bond distances ranging from 2.01–2.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Cu2+ atom to form OLi2Mn2Cu square pyramids that share corners with two OLi3Mn2Cu octahedra, corners with six OLiMn3Cu square pyramids, edges with four OLi3Mn2Cu octahedra, and edges with two OLi2Mn2Cu square pyramids. The corner-sharing octahedra tilt angles range from 7–12°. In the second O2- site, O2- is bonded to one Li1+, three Mn+3.20+, and one Cu2+ atom to form distorted OLiMn3Cu square pyramids that share corners with three OLi2Mn3Cu octahedra, corners with six OLiMn3Cu square pyramids, edges with five OLi2Mn3Cu octahedra, and edges with two OLiMn3Cu square pyramids. The corner-sharing octahedra tilt angles range from 6–11°. In the third O2- site, O2- is bonded to one Li1+, three Mn+3.20+, and one Cu2+ atom to form distorted OLiMn3Cu square pyramids that share corners with three OLi2Mn3Cu octahedra, corners with six OLiMn3Cu square pyramids, edges with six OLi2Mn3Cu octahedra, and edges with two OLiMn3Cu square pyramids. The corner-sharing octahedra tilt angles range from 4–18°. In the fourth O2- site, O2- is bonded to two Li1+, three Mn+3.20+, and one Cu2+ atom to form OLi2Mn3Cu octahedra that share corners with two OLi3Mn2Cu octahedra, corners with three OLi2Mn2Cu square pyramids, edges with six OLi3Mn2Cu octahedra, and edges with six OLiMn3Cu square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the fifth O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Cu2+ atom to form distorted OLi2Mn2Cu square pyramids that share corners with two OLi3Mn2Cu octahedra, corners with six OLiMn3Cu square pyramids, edges with five OLi2Mn3Cu octahedra, and edges with two OLi2Mn2Cu square pyramids. The corner-sharing octahedra tilt angles range from 13–16°. In the sixth O2- site, O2- is bonded to three Li1+, two Mn+3.20+, and one Cu2+ atom to form OLi3Mn2Cu octahedra that share corners with three OLi2Mn3Cu octahedra, corners with three OLiMn3Cu square pyramids, edges with four OLi2Mn3Cu octahedra, and edges with six OLi2Mn2Cu square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. In the seventh O2- site, O2- is bonded to three Li1+, two Mn+3.20+, and one Cu2+ atom to form OLi3Mn2Cu octahedra that share corners with two OLi3Mn2Cu octahedra, corners with three OLi2Mn2Cu square pyramids, edges with five OLi2Mn3Cu octahedra, and edges with five OLi2Mn2Cu square pyramids. The corner-sharing octahedra tilt angles range from 3–9°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Mn+3.20+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded to two Li1+, three Mn+3.20+, and one Cu2+ atom to form OLi2Mn3Cu octahedra that share corners with three OLi2Mn3Cu octahedra, corners with three OLiMn3Cu square pyramids, edges with six OLi2Mn3Cu octahedra, and edges with five OLiMn3Cu square pyramids. The corner-sharing octahedra tilt angles range from 3–12°. In the tenth O2- site, O2- is bonded to two Li1+, three Mn+3.20+, and one Cu2+ atom to form distorted OLi2Mn3Cu octahedra that share corners with two OLi3Mn2Cu octahedra, corners with three OLi2Mn2Cu square pyramids, edges with five OLi2Mn3Cu octahedra, and edges with six OLiMn3Cu square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. In the eleventh O2- site, O2- is bonded to one Li1+, three Mn+3.20+, and one Cu2+ atom to form OLiMn3Cu square pyramids that share corners with two OLi3Mn2Cu octahedra, corners with six OLi2Mn2Cu square pyramids, edges with five OLi2Mn3Cu octahedra, and edges with three OLi2Mn2Cu square pyramids. The corner-sharing octahedral tilt angles are 3°. In the twelfth O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Cu2+ atom to form OLi2Mn2Cu square pyramids that share corners with three OLi2Mn3Cu octahedra, corners with six OLi2Mn2Cu square pyramids, edges with three OLi3Mn2Cu octahedra, and edges with three OLiMn3Cu square pyramids. The corner-sharing octahedra tilt angles range from 2–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mn3(NiO6)3 by Materials Project

Y5Mn3(NiO6)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.51 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.62 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.69 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.61 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.61 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–36°. There are a spread of Mn–O bond distances ranging from 1.85–2.05 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of Mn–O bond distances ranging from 1.85–2.00 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Mn–O bond distances ranging from 1.84–1.99 Å. There are three inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of Ni–O bond distances ranging from 1.92–2.13 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–36°. There are a spread of Ni–O bond distances ranging from 1.97–2.09 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of Ni–O bond distances ranging from 1.96–2.05 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the third O2- site, O2- is bonded to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom to form a mixture of distorted edge and corner-sharing OY2MnNi tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the fourteenth O2- site, O2- is bonded to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom to form a mixture of distorted edge and corner-sharing OY2MnNi tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the sixteenth O2- site, O2- is bonded to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom to form distorted corner-sharing OY2MnNi tetrahedra. In the seventeenth O2- site, O2- is bonded to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom to form distorted corner-sharing OY2MnNi tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+, one Mn+3.67+, and one Ni+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Co4Si3Ge by Materials Project

Mn4Co4GeSi3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to six Co, two equivalent Ge, and three Si atoms. There are a spread of Mn–Co bond distances ranging from 2.66–2.83 Å. Both Mn–Ge bond lengths are 2.56 Å. There are one shorter (2.53 Å) and two longer (2.55 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded in a 11-coordinate geometry to six Co, two equivalent Ge, and three Si atoms. There are a spread of Mn–Co bond distances ranging from 2.68–2.80 Å. Both Mn–Ge bond lengths are 2.60 Å. There are two shorter (2.52 Å) and one longer (2.53 Å) Mn–Si bond lengths. In the third Mn site, Mn is bonded in a 11-coordinate geometry to six Co, one Ge, and four Si atoms. There are a spread of Mn–Co bond distances ranging from 2.64–2.76 Å. The Mn–Ge bond length is 2.57 Å. There are two shorter (2.52 Å) and two longer (2.56 Å) Mn–Si bond lengths. In the fourth Mn site, Mn is bonded in a 11-coordinate geometry to six Co and five Si atoms. There are a spread of Mn–Co bond distances ranging from 2.68–2.73 Å. There are three shorter (2.53 Å) and two longer (2.56 Å) Mn–Si bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Mn and four Si atoms. There are three shorter (2.27 Å) and one longer (2.29 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to six Mn, two equivalent Ge, and two Si atoms. Both Co–Ge bond lengths are 2.31 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Co–Si bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to six Mn, one Ge, and three Si atoms. The Co–Ge bond length is 2.33 Å. There are two shorter (2.25 Å) and one longer (2.29 Å) Co–Si bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to six Mn, one Ge, and three Si atoms. The Co–Ge bond length is 2.37 Å. There are two shorter (2.27 Å) and one longer (2.29 Å) Co–Si bond lengths. Ge is bonded in a 9-coordinate geometry to five Mn and four Co atoms. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mn and four Co atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mn and four Co atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mn and four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Mn3V(PO4)6 by Materials Project

Li6VMn3(PO4)6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six 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 1.95–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.62 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.19 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.63 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.16 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.21 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.24 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.44 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–48°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three MnO6 octahedra, and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–47°. 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 a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mn+2.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP trigonal pyramids. In the ninth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.33+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Cu by Materials Project

CuMn4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded to nine Mn and three equivalent Cu atoms to form MnMn9Cu3 cuboctahedra that share corners with twelve MnMn9Cu3 cuboctahedra, edges with six equivalent CuMn6Cu6 cuboctahedra, edges with eighteen MnMn9Cu3 cuboctahedra, faces with six equivalent CuMn6Cu6 cuboctahedra, and faces with twelve MnMn9Cu3 cuboctahedra. There are three shorter (2.40 Å) and six longer (2.49 Å) Mn–Mn bond lengths. All Mn–Cu bond lengths are 2.62 Å. In the second Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent CuMn6Cu6 cuboctahedra, corners with nine MnMn9Cu3 cuboctahedra, edges with three equivalent CuMn6Cu6 cuboctahedra, edges with twenty-one MnMn9Cu3 cuboctahedra, and faces with eighteen MnMn9Cu3 cuboctahedra. There are six shorter (2.49 Å) and three longer (2.57 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent CuMn6Cu6 cuboctahedra, corners with nine MnMn9Cu3 cuboctahedra, edges with three equivalent CuMn6Cu6 cuboctahedra, edges with twenty-one MnMn9Cu3 cuboctahedra, and faces with eighteen MnMn9Cu3 cuboctahedra. There are three shorter (2.40 Å) and six longer (2.49 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent CuMn6Cu6 cuboctahedra, corners with nine MnMn9Cu3 cuboctahedra, edges with three equivalent CuMn6Cu6 cuboctahedra, edges with twenty-one MnMn9Cu3 cuboctahedra, and faces with eighteen MnMn9Cu3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.57 Å. In the fifth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent CuMn6Cu6 cuboctahedra, corners with nine MnMn9Cu3 cuboctahedra, edges with three equivalent CuMn6Cu6 cuboctahedra, edges with twenty-one MnMn9Cu3 cuboctahedra, and faces with eighteen MnMn9Cu3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.57 Å. Cu is bonded to six equivalent Mn and six equivalent Cu atoms to form CuMn6Cu6 cuboctahedra that share corners with six MnMn12 cuboctahedra, corners with six equivalent CuMn6Cu6 cuboctahedra, edges with six equivalent CuMn6Cu6 cuboctahedra, edges with eighteen MnMn9Cu3 cuboctahedra, faces with six equivalent CuMn6Cu6 cuboctahedra, and faces with twelve equivalent MnMn9Cu3 cuboctahedra. All Cu–Cu bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗