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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 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the third 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 2.00–2.05 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 2.00–2.11 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 1.98–2.63 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 1.97–2.68 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–2.12 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 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.50 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 1.89–2.22 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.06 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 and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second 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 20–48°. 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 a cornercorner with one MnO6 octahedra and corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–46°. There is one shorter (1.50 Å) and three longer (1.57 Å) P–O bond length. 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 two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and a cornercorner with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. 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 corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one V5+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2VP tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+, one V5+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2VP tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+2.33+, 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 distorted trigonal planar 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 corner and edge-sharing OLi2MnP tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-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 corner and edge-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 Li1+, 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+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Mn5Al(Si3O14)2 by Materials Project

Ca4Mn5Al(Si3O14)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.65 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with five SiO4 tetrahedra, edges with four MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.60 Å. There are five inequivalent Mn+4.20+ sites. In the first Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.89–2.29 Å. In the second Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. In the third Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.25 Å. In the fourth Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the fifth Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.02 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with three MnO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with five MnO6 octahedra, and corners with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, corners with three equivalent CaO7 pentagonal bipyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+4.20+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+4.20+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mn+4.20+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn+4.20+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn+4.20+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Mn+4.20+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Mn+4.20+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two Mn+4.20+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mn+4.20+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+4.20+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Mn+4.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Fe2Sb3 by Materials Project

Mn4Fe2Sb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four Mn, four equivalent Fe, and four Sb atoms to form distorted MnMn4Fe4Sb4 cuboctahedra that share corners with four equivalent MnMn4Fe4Sb4 cuboctahedra, faces with four equivalent MnMn4Fe4Sb4 cuboctahedra, and faces with four equivalent FeMn8Sb4 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) Mn–Mn bond lengths. All Mn–Fe bond lengths are 2.81 Å. All Mn–Sb bond lengths are 2.69 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to four equivalent Fe and five Sb atoms. All Mn–Fe bond lengths are 2.56 Å. There are four shorter (2.81 Å) and one longer (2.82 Å) Mn–Sb bond lengths. In the third Mn site, Mn is bonded in a 9-coordinate geometry to two equivalent Mn, two equivalent Fe, and five equivalent Sb atoms. Both Mn–Fe bond lengths are 2.67 Å. There are one shorter (2.73 Å) and four longer (2.81 Å) Mn–Sb bond lengths. In the fourth Mn site, Mn is bonded in a 9-coordinate geometry to two equivalent Mn, two equivalent Fe, and five Sb atoms. Both Mn–Fe bond lengths are 2.66 Å. There are one shorter (2.77 Å) and four longer (2.81 Å) Mn–Sb bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.61 Å. In the second Fe site, Fe is bonded to eight Mn and four Sb atoms to form FeMn8Sb4 cuboctahedra that share corners with four equivalent FeMn8Sb4 cuboctahedra, faces with four equivalent MnMn4Fe4Sb4 cuboctahedra, and faces with four equivalent FeMn8Sb4 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.69 Å) Fe–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to seven Mn and two equivalent Fe atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to seven Mn and two equivalent Fe atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to five Mn and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn12Zn4CN3 by Materials Project

Mn12Zn4CN3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to four equivalent Zn, one C, and one N atom. All Mn–Zn bond lengths are 2.73 Å. The Mn–C bond length is 1.92 Å. The Mn–N bond length is 1.90 Å. In the second Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two N atoms. All Mn–Zn bond lengths are 2.73 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Mn–N bond length. In the third Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two equivalent C atoms. All Mn–Zn bond lengths are 2.70 Å. Both Mn–C bond lengths are 1.93 Å. In the fourth Mn site, Mn is bonded in a linear geometry to four Zn and two equivalent N atoms. There are two shorter (2.70 Å) and two longer (2.73 Å) Mn–Zn bond lengths. Both Mn–N bond lengths are 1.93 Å. In the fifth Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two equivalent N atoms. All Mn–Zn bond lengths are 2.71 Å. Both Mn–N bond lengths are 1.93 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve ZnMn12 cuboctahedra, faces with six ZnMn12 cuboctahedra, faces with four equivalent CMn6 octahedra, and faces with four equivalent NMn6 octahedra. In the second Zn site, Zn is bonded to twelve Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve ZnMn12 cuboctahedra, faces with six ZnMn12 cuboctahedra, and faces with eight NMn6 octahedra. C is bonded to six Mn atoms to form CMn6 octahedra that share corners with two equivalent NMn6 octahedra, corners with four equivalent CMn6 octahedra, and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent N sites. In the first N site, N is bonded to six Mn atoms to form NMn6 octahedra that share a cornercorner with one CMn6 octahedra, corners with five NMn6 octahedra, and faces with eight ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Mn atoms to form NMn6 octahedra that share corners with six NMn6 octahedra and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5O10 by Materials Project

Li4Mn5O10 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 rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.18 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 1.95–2.25 Å. In the second 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 1.96–2.25 Å. In the third 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 1.94–2.24 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 1.88–2.03 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 1.95–2.25 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.20+ atoms. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form OLi2Mn3 trigonal bipyramids that share corners with four OLi2Mn3 square pyramids, a cornercorner with one OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, edges with two OLi2Mn3 square pyramids, and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.20+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, a cornercorner with one OLiMn3 tetrahedra, corners with two OLi2Mn3 trigonal bipyramids, edges with three OLi2Mn3 square pyramids, an edgeedge with one OLiMn3 tetrahedra, and edges with two OLi2Mn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with four OLi2Mn3 square pyramids, a cornercorner with one OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, edges with two OLi2Mn3 square pyramids, and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, a cornercorner with one OLiMn3 tetrahedra, corners with two OLi2Mn3 trigonal bipyramids, edges with three OLi2Mn3 square pyramids, and edges with two OLi2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.20+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, corners with two equivalent OLiMn3 tetrahedra, corners with two OLi2Mn3 trigonal bipyramids, edges with four OLi2Mn3 square pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, a cornercorner with one OLiMn3 tetrahedra, corners with two OLi2Mn3 trigonal bipyramids, edges with four OLi2Mn3 square pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn5O10 by Materials Project

Li8Mn5O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with three MnO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–70°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with six MnO6 octahedra, corners with five LiO4 tetrahedra, edges with three MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–73°. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra, corners with two LiO4 tetrahedra, edges with three MnO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–60°. There are a spread of Li–O bond distances ranging from 1.84–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra, corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with three MnO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–69°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra, corners with three LiO4 tetrahedra, edges with three MnO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–54°. There are a spread of Li–O bond distances ranging from 1.90–1.94 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 1.94–2.43 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with three MnO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–62°. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra, corners with three LiO4 tetrahedra, edges with three MnO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–62°. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. There are five inequivalent Mn+2.40+ sites. In the first Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with six MnO6 octahedra, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.57 Å. In the second Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with seven LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with six MnO6 octahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.45 Å. In the third Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with six MnO6 octahedra, and edges with four LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.07–2.54 Å. In the fourth Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with six MnO6 octahedra, and edges with four LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.33 Å. In the fifth Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with six MnO6 octahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+2.40+ atoms to form distorted OLi3Mn3 octahedra that share corners with two OLi3Mn3 octahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, edges with two OLi3Mn3 octahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–51°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+2.40+ atoms. In the third O2- site, O2- is bonded to two Li1+ and three Mn+2.40+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–82°. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn+2.40+ atoms. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+2.40+ atoms to form distorted OLi3Mn3 octahedra that share corners with two OLi3Mn3 octahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, edges with two OLi3Mn3 octahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–47°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+2.40+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn+2.40+ atoms. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+2.40+ atoms to form distorted OLi3Mn3 octahedra that share corners with two OLi3Mn3 octahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and edges with three OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–47°. In the ninth O2- site, O2- is bonded to three Li1+ and three Mn+2.40+ atoms to form distorted OLi3Mn3 octahedra that share corners with two OLi3Mn3 octahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and edges with three OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn13Fe3O32 by Materials Project

Mn13Fe3O32 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mn+4.31+ sites. In the first Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the second Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There is five shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. In the fourth Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.96 Å. In the fifth Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.02 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six MnO6 octahedra. All Fe–O bond lengths are 1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.31+ and one Fe+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa3Mn4O10 by Materials Project

SrLa3Mn4O10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.00 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.10 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.75 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.90 Å. There are five inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mn–O bond distances ranging from 2.00–2.15 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Mn–O bond distances ranging from 2.05–2.13 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 four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Mn–O bond distances ranging from 1.96–2.30 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.96–2.34 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Mn–O bond distances ranging from 2.08–2.29 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two Mn+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one La3+, and two Mn+2.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two Mn+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.25+ atoms. In the seventh O2- site, O2- is bonded to one Sr2+, one La3+, and two equivalent Mn+2.25+ atoms to form corner-sharing OSrLaMn2 tetrahedra. In the eighth O2- site, O2- is bonded to two La3+ and two equivalent Mn+2.25+ atoms to form corner-sharing OLa2Mn2 tetrahedra. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two Mn+2.25+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two Mn+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Mn17C3 by Materials Project

Lu2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.21 Å) Lu–Mn bond lengths. All Lu–C bond lengths are 2.47 Å. In the second Lu site, Lu is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.21 Å) Lu–Mn bond lengths. All Lu–C bond lengths are 2.47 Å. In the third Lu site, Lu is bonded in a trigonal planar geometry to three equivalent C atoms. All Lu–C bond lengths are 2.42 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two Lu and ten Mn atoms to form distorted MnLu2Mn10 cuboctahedra that share corners with four equivalent MnLu2Mn10 cuboctahedra, corners with two equivalent CLu2Mn4 octahedra, faces with six equivalent MnLu2Mn10 cuboctahedra, and faces with four equivalent CLu2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are eight shorter (2.44 Å) and two longer (2.60 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.63 Å. The Mn–C bond length is 1.89 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Lu and thirteen Mn atoms. There are one shorter (2.37 Å) and three longer (2.65 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.88 Å. C is bonded to two Lu and four Mn atoms to form CLu2Mn4 octahedra that share corners with two equivalent MnLu2Mn10 cuboctahedra, corners with four equivalent CLu2Mn4 octahedra, and faces with four equivalent MnLu2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Mn17C3 by Materials Project

Gd2Mn17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a trigonal planar geometry to four Mn and three equivalent C atoms. There are one shorter (3.20 Å) and three longer (3.38 Å) Gd–Mn bond lengths. All Gd–C bond lengths are 2.49 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form distorted MnGd2Mn10 cuboctahedra that share corners with four equivalent MnGd2Mn10 cuboctahedra, corners with two equivalent CGd2Mn4 octahedra, faces with four equivalent MnGd2Mn10 cuboctahedra, and faces with four equivalent CGd2Mn4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–Mn bond distances ranging from 2.42–2.65 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.67 Å. The Mn–C bond length is 1.90 Å. In the third Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–Mn bond length is 2.58 Å. The Mn–C bond length is 1.90 Å. In the fourth Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. The Mn–Mn bond length is 2.34 Å. C is bonded to two equivalent Gd and four Mn atoms to form CGd2Mn4 octahedra that share corners with two equivalent MnGd2Mn10 cuboctahedra, corners with four equivalent CGd2Mn4 octahedra, and faces with four equivalent MnGd2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UMnAl by Materials Project

UMnAl is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to four U, five Mn, and seven Al atoms. There are a spread of U–U bond distances ranging from 3.18–3.37 Å. There are a spread of U–Mn bond distances ranging from 2.90–3.08 Å. There are a spread of U–Al bond distances ranging from 3.09–3.14 Å. In the second U site, U is bonded in a 11-coordinate geometry to four U, seven Mn, and five Al atoms. There are one shorter (2.66 Å) and one longer (3.37 Å) U–U bond lengths. There are a spread of U–Mn bond distances ranging from 2.94–3.11 Å. There are a spread of U–Al bond distances ranging from 3.08–3.17 Å. In the third U site, U is bonded in a 11-coordinate geometry to four U, seven Mn, and five Al atoms. There are two shorter (3.24 Å) and one longer (3.37 Å) U–U bond lengths. There are a spread of U–Mn bond distances ranging from 2.94–3.11 Å. There are a spread of U–Al bond distances ranging from 3.08–3.17 Å. In the fourth U site, U is bonded in a 12-coordinate geometry to four U, five Mn, and seven Al atoms. There are a spread of U–Mn bond distances ranging from 2.90–3.08 Å. There are a spread of U–Al bond distances ranging from 3.09–3.14 Å. In the fifth U site, U is bonded in a 12-coordinate geometry to four U, five Mn, and seven Al atoms. The U–U bond length is 3.18 Å. There are a spread of U–Mn bond distances ranging from 2.90–3.08 Å. There are a spread of U–Al bond distances ranging from 3.09–3.14 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six U and six Al atoms to form MnU6Al6 cuboctahedra that share corners with four equivalent AlU6Mn4Al2 cuboctahedra, corners with fourteen MnU6Al6 cuboctahedra, edges with six MnU6Al6 cuboctahedra, faces with four equivalent MnU6Mn4Al2 cuboctahedra, and faces with fourteen AlU6Mn4Al2 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.60–2.74 Å. In the second Mn site, Mn is bonded to six U, four Mn, and two equivalent Al atoms to form distorted MnU6Mn4Al2 cuboctahedra that share corners with eight MnU6Al6 cuboctahedra, corners with ten AlU6Mn4Al2 cuboctahedra, edges with two equivalent MnU6Mn4Al2 cuboctahedra, edges with four equivalent AlU6Mn2Al4 cuboctahedra, faces with eight AlU6Mn4Al2 cuboctahedra, and faces with ten MnU6Al6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.54–2.74 Å. Both Mn–Al bond lengths are 2.52 Å. In the third Mn site, Mn is bonded to six U, four equivalent Mn, and two equivalent Al atoms to form distorted MnU6Mn4Al2 cuboctahedra that share corners with six MnU6Al6 cuboctahedra, corners with twelve AlU6Mn4Al2 cuboctahedra, edges with six MnU6Al6 cuboctahedra, faces with eight equivalent MnU6Mn4Al2 cuboctahedra, and faces with ten AlU6Mn4Al2 cuboctahedra. Both Mn–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six U, four Mn, and two equivalent Al atoms to form distorted AlU6Mn4Al2 cuboctahedra that share corners with four equivalent AlU6Mn2Al4 cuboctahedra, corners with eight MnU6Al6 cuboctahedra, edges with six equivalent AlU6Mn4Al2 cuboctahedra, faces with eight AlU6Mn4Al2 cuboctahedra, and faces with twelve MnU6Al6 cuboctahedra. Both Al–Al bond lengths are 2.64 Å. In the second Al site, Al is bonded to six U, two equivalent Mn, and four Al atoms to form AlU6Mn2Al4 cuboctahedra that share corners with eight AlU6Mn4Al2 cuboctahedra, corners with ten MnU6Mn4Al2 cuboctahedra, edges with two equivalent AlU6Mn2Al4 cuboctahedra, edges with four equivalent MnU6Mn4Al2 cuboctahedra, faces with eight MnU6Al6 cuboctahedra, and faces with ten AlU6Mn4Al2 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.70 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMn2 by Materials Project

HfMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mn atoms. There are one shorter (3.02 Å) and three longer (3.03 Å) Hf–Hf bond lengths. There are three shorter (2.89 Å) and nine longer (2.90 Å) Hf–Mn bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mn atoms. All Hf–Hf bond lengths are 3.03 Å. There are three shorter (2.89 Å) and nine longer (2.90 Å) Hf–Mn bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mn atoms. There are one shorter (3.02 Å) and three longer (3.03 Å) Hf–Hf bond lengths. There are three shorter (2.89 Å) and nine longer (2.90 Å) Hf–Mn bond lengths. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mn atoms. The Hf–Hf bond length is 3.04 Å. There are three shorter (2.89 Å) and nine longer (2.90 Å) Hf–Mn bond lengths. In the fifth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mn atoms. There are three shorter (2.89 Å) and nine longer (2.90 Å) Hf–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Hf and six Mn atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.49 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Hf and six Mn atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.47 Å. In the third Mn site, Mn is bonded to six Hf and six Mn atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.52 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Mn17C3 by Materials Project

Er2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.99 Å) and six longer (3.21 Å) Er–Mn bond lengths. All Er–C bond lengths are 2.49 Å. In the second Er site, Er is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.99 Å) and six longer (3.21 Å) Er–Mn bond lengths. All Er–C bond lengths are 2.49 Å. In the third Er site, Er is bonded in a trigonal planar geometry to three equivalent C atoms. All Er–C bond lengths are 2.43 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two Er and ten Mn atoms to form MnEr2Mn10 cuboctahedra that share corners with four equivalent MnEr2Mn10 cuboctahedra, corners with two equivalent CEr2Mn4 octahedra, faces with six equivalent MnEr2Mn10 cuboctahedra, and faces with four equivalent CEr2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are eight shorter (2.44 Å) and two longer (2.63 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.63 Å. The Mn–C bond length is 1.89 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Er and thirteen Mn atoms. There are one shorter (2.30 Å) and three longer (2.64 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.88 Å. C is bonded to two Er and four Mn atoms to form CEr2Mn4 octahedra that share corners with two equivalent MnEr2Mn10 cuboctahedra, corners with four equivalent CEr2Mn4 octahedra, and faces with four equivalent MnEr2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Mn17C3 by Materials Project

Ho2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Ho–Mn bond lengths. All Ho–C bond lengths are 2.50 Å. In the second Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Ho–Mn bond lengths. All Ho–C bond lengths are 2.50 Å. In the third Ho site, Ho is bonded in a trigonal planar geometry to three equivalent C atoms. All Ho–C bond lengths are 2.43 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two Ho and ten Mn atoms to form MnHo2Mn10 cuboctahedra that share corners with four equivalent MnHo2Mn10 cuboctahedra, corners with two equivalent CHo2Mn4 octahedra, faces with six equivalent MnHo2Mn10 cuboctahedra, and faces with four equivalent CHo2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–Mn bond distances ranging from 2.44–2.63 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.66 Å. The Mn–C bond length is 1.88 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Ho and thirteen Mn atoms. There are one shorter (2.32 Å) and three longer (2.64 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.90 Å. C is bonded to two Ho and four Mn atoms to form CHo2Mn4 octahedra that share corners with two equivalent MnHo2Mn10 cuboctahedra, corners with four equivalent CHo2Mn4 octahedra, and faces with four equivalent MnHo2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mn17C3 by Materials Project

Y2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Y–Mn bond lengths. All Y–C bond lengths are 2.51 Å. In the second Y site, Y is bonded in a distorted trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Y–Mn bond lengths. All Y–C bond lengths are 2.51 Å. In the third Y site, Y is bonded in a trigonal planar geometry to three equivalent C atoms. All Y–C bond lengths are 2.44 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two Y and ten Mn atoms to form MnY2Mn10 cuboctahedra that share corners with four equivalent MnY2Mn10 cuboctahedra, corners with two equivalent CY2Mn4 octahedra, faces with six equivalent MnY2Mn10 cuboctahedra, and faces with four equivalent CY2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–Mn bond distances ranging from 2.45–2.64 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.67 Å. The Mn–C bond length is 1.88 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Y and thirteen Mn atoms. There are one shorter (2.33 Å) and three longer (2.64 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.91 Å. C is bonded to two Y and four Mn atoms to form CY2Mn4 octahedra that share corners with two equivalent MnY2Mn10 cuboctahedra, corners with four equivalent CY2Mn4 octahedra, and faces with four equivalent MnY2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen 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 1.96–2.36 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted 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 1.95–1.99 Å. In the third 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 1.97–2.45 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.84–1.99 Å. In the fifth 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 1.92–2.29 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 2.01–2.27 Å. In the seventh 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 1.99–2.34 Å. In the eighth 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 1.90–2.23 Å. In the ninth 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, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the tenth 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, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.46 Å. In the eleventh 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, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.42 Å. In the twelfth 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, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the thirteenth 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 1.90–2.78 Å. In the fourteenth 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 1.89–2.43 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted 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 2.08–2.40 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted 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 2.07–2.19 Å. In the third 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 2.03–2.26 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.26 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.35 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, 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 2.13–2.25 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, 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 2.15–2.26 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.31 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, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.49–1.60 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 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 1.51–1.63 Å. In the third 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 58°. There are a spread of P–O bond distances ranging from 1.51–1.61 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 22–55°. There are a spread of P–O bond distances ranging from 1.53–1.63 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 32–54°. 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. 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 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 corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.60 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 37°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the ninth 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, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share 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 54°. There are a spread of P–O bond distances ranging from 1.52–1.62 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, 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 1.51–1.62 Å. In the twelfth 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 32–53°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. In the thirteenth 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 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 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 corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 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, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the sixteenth 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 55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMnNi by Materials Project

ZrMnNi1.0 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.02–3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.88–2.96 Å. There are a spread of Zr–Ni bond distances ranging from 2.87–2.92 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Ni atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Mn bond distances ranging from 2.86–3.02 Å. There are a spread of Zr–Ni bond distances ranging from 2.87–2.95 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Ni atoms. There are two shorter (3.02 Å) and one longer (3.04 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.86–3.02 Å. There are a spread of Zr–Ni bond distances ranging from 2.87–2.95 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Ni atoms. There are a spread of Zr–Mn bond distances ranging from 2.88–2.96 Å. There are a spread of Zr–Ni bond distances ranging from 2.87–2.92 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Ni atoms. The Zr–Zr bond length is 3.03 Å. There are a spread of Zr–Mn bond distances ranging from 2.88–2.96 Å. There are a spread of Zr–Ni bond distances ranging from 2.87–2.92 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted MnZr6Mn2Ni4 cuboctahedra that share corners with four equivalent MnZr6Mn4Ni2 cuboctahedra, corners with eight NiZr6Mn6 cuboctahedra, edges with six equivalent MnZr6Mn2Ni4 cuboctahedra, faces with eight MnZr6Mn2Ni4 cuboctahedra, and faces with twelve NiZr6Mn6 cuboctahedra. Both Mn–Mn bond lengths are 2.42 Å. There are a spread of Mn–Ni bond distances ranging from 2.49–2.51 Å. In the second Mn site, Mn is bonded to six Zr, four Mn, and two equivalent Ni atoms to form distorted MnZr6Mn4Ni2 cuboctahedra that share corners with eight MnZr6Mn2Ni4 cuboctahedra, corners with ten NiZr6Mn2Ni4 cuboctahedra, edges with two equivalent MnZr6Mn4Ni2 cuboctahedra, edges with four equivalent NiZr6Mn2Ni4 cuboctahedra, faces with eight NiZr6Mn6 cuboctahedra, and faces with ten MnZr6Mn2Ni4 cuboctahedra. There are one shorter (2.41 Å) and one longer (2.46 Å) Mn–Mn bond lengths. There are one shorter (2.48 Å) and one longer (2.52 Å) Mn–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Zr and six Mn atoms to form NiZr6Mn6 cuboctahedra that share corners with four equivalent MnZr6Mn2Ni4 cuboctahedra, corners with fourteen NiZr6Mn6 cuboctahedra, edges with six NiZr6Mn6 cuboctahedra, faces with four equivalent NiZr6Mn2Ni4 cuboctahedra, and faces with fourteen MnZr6Mn2Ni4 cuboctahedra. In the second Ni site, Ni is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with eight NiZr6Mn6 cuboctahedra, corners with ten MnZr6Mn2Ni4 cuboctahedra, edges with two equivalent NiZr6Mn2Ni4 cuboctahedra, edges with four equivalent MnZr6Mn4Ni2 cuboctahedra, faces with eight MnZr6Mn2Ni4 cuboctahedra, and faces with ten NiZr6Mn6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.52 Å. In the third Ni site, Ni is bonded to six Zr, two equivalent Mn, and four equivalent Ni atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with six NiZr6Mn6 cuboctahedra, corners with twelve MnZr6Mn2Ni4 cuboctahedra, edges with six NiZr6Mn6 cuboctahedra, faces with eight equivalent NiZr6Mn2Ni4 cuboctahedra, and faces with ten MnZr6Mn2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMnCr by Materials Project

ZrCrMn crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Mn atoms. There are two shorter (3.07 Å) and two longer (3.09 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.95–2.98 Å. There are a spread of Zr–Mn bond distances ranging from 2.88–2.95 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Mn atoms. The Zr–Zr bond length is 3.01 Å. There are two shorter (2.93 Å) and three longer (2.94 Å) Zr–Cr bond lengths. There are four shorter (2.93 Å) and three longer (2.94 Å) Zr–Mn bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, two Cr, and four Mn atoms to form CrZr6Mn4Cr2 cuboctahedra that share corners with four CrZr6Mn2Cr4 cuboctahedra, corners with eight MnZr6Cr6 cuboctahedra, edges with six equivalent CrZr6Mn4Cr2 cuboctahedra, faces with eight CrZr6Mn4Cr2 cuboctahedra, and faces with twelve MnZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.56 Å. There are a spread of Cr–Mn bond distances ranging from 2.45–2.56 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Mn atoms to form CrZr6Mn2Cr4 cuboctahedra that share corners with eight CrZr6Mn4Cr2 cuboctahedra, corners with ten MnZr6Mn4Cr2 cuboctahedra, edges with two equivalent CrZr6Mn2Cr4 cuboctahedra, edges with four equivalent MnZr6Mn4Cr2 cuboctahedra, faces with eight MnZr6Cr6 cuboctahedra, and faces with ten CrZr6Mn4Cr2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.52 Å) Cr–Cr bond lengths. There are one shorter (2.52 Å) and one longer (2.54 Å) Cr–Mn bond lengths. In the third Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Mn atoms to form CrZr6Mn2Cr4 cuboctahedra that share corners with eight CrZr6Mn4Cr2 cuboctahedra, corners with ten MnZr6Mn4Cr2 cuboctahedra, edges with two equivalent CrZr6Mn2Cr4 cuboctahedra, edges with four equivalent MnZr6Mn4Cr2 cuboctahedra, faces with eight MnZr6Cr6 cuboctahedra, and faces with ten CrZr6Mn4Cr2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.53 Å) Cr–Mn bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Cr atoms to form MnZr6Cr6 cuboctahedra that share corners with four equivalent CrZr6Mn4Cr2 cuboctahedra, corners with fourteen MnZr6Cr6 cuboctahedra, edges with six MnZr6Cr6 cuboctahedra, faces with four MnZr6Mn4Cr2 cuboctahedra, and faces with fourteen CrZr6Mn4Cr2 cuboctahedra. In the second Mn site, Mn is bonded to six Zr, two equivalent Cr, and four Mn atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with eight MnZr6Cr6 cuboctahedra, corners with ten CrZr6Mn4Cr2 cuboctahedra, edges with two equivalent MnZr6Mn4Cr2 cuboctahedra, edges with four equivalent CrZr6Mn2Cr4 cuboctahedra, faces with eight CrZr6Mn4Cr2 cuboctahedra, and faces with ten MnZr6Cr6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.45–2.58 Å. In the third Mn site, Mn is bonded to six Zr, two equivalent Cr, and four Mn atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with eight MnZr6Cr6 cuboctahedra, corners with ten CrZr6Mn4Cr2 cuboctahedra, edges with two equivalent MnZr6Mn4Cr2 cuboctahedra, edges with four equivalent CrZr6Mn2Cr4 cuboctahedra, faces with eight CrZr6Mn4Cr2 cuboctahedra, and faces with ten MnZr6Cr6 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.58 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to six Zr, two equivalent Cr, and four Mn atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with six MnZr6Cr6 cuboctahedra, corners with twelve CrZr6Mn4Cr2 cuboctahedra, edges with six MnZr6Cr6 cuboctahedra, faces with eight MnZr6Mn4Cr2 cuboctahedra, and faces with ten CrZr6Mn4Cr2 cuboctahedra.

36 MATERIALS SCIENCE↗