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DOE OSTI2020

Materials Data on Mn2ZnO4 by Materials Project

ZnMn2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.30 Å) Mn–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Zn–O bond lengths are 2.01 Å. O2- is bonded to three equivalent Mn3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMn3Zn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2ZnO4 by Materials Project

ZnMn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.06 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.02 Å. O2- is bonded to three equivalent Mn3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OMn3Zn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4ZnO8 by Materials Project

Mn4ZnO8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with six MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent ZnO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Mn–O bond lengths are 2.15 Å. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Zn–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to three Mn+3.50+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2ZnO4 by Materials Project

ZnMn2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.52 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.47 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.52 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.46 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.24 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.24 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.59 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.60 Å. In the third Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.45 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.46 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with two OMn3Zn2 trigonal bipyramids, corners with six OMn3Zn trigonal pyramids, edges with two OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the second O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with two OMn3Zn2 trigonal bipyramids, corners with six OMn3Zn trigonal pyramids, edges with two OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the third O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with two OMn3Zn2 trigonal bipyramids, corners with six OMn3Zn trigonal pyramids, edges with two OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the fourth O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with two OMn3Zn2 trigonal bipyramids, corners with six OMn3Zn trigonal pyramids, edges with two OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the fifth O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with two OMn3Zn2 trigonal bipyramids, corners with six OMn3Zn trigonal pyramids, edges with two OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the sixth O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with two OMn3Zn2 trigonal bipyramids, corners with six OMn3Zn trigonal pyramids, edges with two OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the seventh O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with two OMn3Zn2 trigonal bipyramids, corners with six OMn3Zn trigonal pyramids, edges with two OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the eighth O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with two OMn3Zn2 trigonal bipyramids, corners with six OMn3Zn trigonal pyramids, edges with two OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two Zn2+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two Zn2+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded to three Mn3+ and two Zn2+ atoms to form distorted OMn3Zn2 trigonal bipyramids that share corners with four OMn3Zn2 trigonal bipyramids, corners with four OMn3Zn trigonal pyramids, and edges with four OMn3Zn trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Mn3+ and two Zn2+ atoms to form distorted OMn3Zn2 trigonal bipyramids that share corners with four OMn3Zn2 trigonal bipyramids, corners with four OMn3Zn trigonal pyramids, and edges with four OMn3Zn trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Mn3+ and two Zn2+ atoms to form distorted OMn3Zn2 trigonal bipyramids that share corners with four OMn3Zn2 trigonal bipyramids, corners with four OMn3Zn trigonal pyramids, and edges with four OMn3Zn trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Mn3+ and two Zn2+ atoms to form distorted OMn3Zn2 trigonal bipyramids that share corners with four OMn3Zn2 trigonal bipyramids, corners with four OMn3Zn trigonal pyramids, and edges with four OMn3Zn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2ZnO5 by Materials Project

Mn2ZnO5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.79–1.99 Å. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.29–2.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn4+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn4+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2ZnO4 by Materials Project

ZnMn2O4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent ZnO6 pentagonal pyramids, edges with six MnO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.87–2.23 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six MnO6 octahedra and edges with two equivalent ZnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six MnO6 octahedra and edges with two equivalent ZnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are four shorter (2.20 Å) and two longer (2.23 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the third O2- site, O2- is bonded to three Mn3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn3Zn2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Mn3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn3Zn2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2ZnO4 by Materials Project

ZnMn2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.64 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four ZnO5 square pyramids, edges with four MnO6 octahedra, and a faceface with one ZnO5 square pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.91–2.27 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four ZnO5 square pyramids, edges with four MnO6 octahedra, and a faceface with one ZnO5 square pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.91–2.31 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with two equivalent MnO6 octahedra, and edges with three ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 2.00–2.55 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with six MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. There are a spread of Zn–O bond distances ranging from 2.06–2.17 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with four MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are four shorter (2.08 Å) and one longer (2.18 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with two equivalent OMn3Zn2 square pyramids, corners with two equivalent OMn3Zn trigonal pyramids, and edges with three OMn3Zn2 square pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the fourth O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with two equivalent OMn3Zn2 square pyramids, corners with two equivalent OMn3Zn trigonal pyramids, and edges with three OMn3Zn2 square pyramids. In the fifth O2- site, O2- is bonded to three Mn3+ and two equivalent Zn2+ atoms to form distorted OMn3Zn2 square pyramids that share corners with two equivalent OMn3Zn trigonal pyramids, edges with four OMn3Zn2 square pyramids, and edges with three OMn3Zn trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded to three Mn3+ and two equivalent Zn2+ atoms to form distorted OMn3Zn2 square pyramids that share corners with two equivalent OMn3Zn trigonal pyramids, edges with four OMn3Zn2 square pyramids, and edges with three OMn3Zn trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZnO2 by Materials Project

MnZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with three ZnO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mn–O bond distances ranging from 2.02–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO5 square pyramids, corners with four ZnO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.31 Å. In the third Mn2+ site, Mn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–O bond distances ranging from 2.04–2.19 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, corners with four ZnO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Zn–O bond distances ranging from 1.99–2.06 Å. In the third Zn2+ site, Zn2+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (1.96 Å) and one longer (2.11 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Zn2+ atom. In the second O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with six OZn4 tetrahedra and an edgeedge with one OMn2Zn2 trigonal pyramid. In the third O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OMn3Zn trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OMn3Zn trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Mn2+ and two Zn2+ atoms to form OMn2Zn2 trigonal pyramids that share corners with two equivalent OMn3Zn tetrahedra, corners with four OMn3Zn trigonal pyramids, an edgeedge with one OZn4 tetrahedra, and an edgeedge with one OMn3Zn trigonal pyramid. In the sixth O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with five OZn4 tetrahedra, corners with four OMn3Zn trigonal pyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the seventh O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form OMn3Zn tetrahedra that share corners with five OZn4 tetrahedra and corners with six OMn3Zn trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZnO2 by Materials Project

MnZnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.22 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent ZnO5 square pyramids, edges with four equivalent MnO6 octahedra, and a faceface with one ZnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.32 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with four equivalent MnO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Zn–O bond distances ranging from 2.08–2.17 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with four equivalent OMn2Zn3 square pyramids, corners with four equivalent OMn3Zn2 trigonal bipyramids, corners with two equivalent OMn3Zn trigonal pyramids, and an edgeedge with one OMn2Zn3 square pyramid. In the second O2- site, O2- is bonded to three Mn2+ and two equivalent Zn2+ atoms to form distorted OMn3Zn2 trigonal bipyramids that share corners with four equivalent OMn3Zn trigonal pyramids, edges with two equivalent OMn2Zn3 square pyramids, and edges with two equivalent OMn3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Mn2+ and three Zn2+ atoms to form distorted OMn2Zn3 square pyramids that share corners with four equivalent OMn3Zn trigonal pyramids, edges with two equivalent OMn2Zn3 square pyramids, edges with two equivalent OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Mn2+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZnO2 by Materials Project

MnZnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four equivalent MnO5 trigonal bipyramids, corners with four equivalent ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, corners with four equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.25 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with six MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one MnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.24 Å. In the second Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with two equivalent OMn3Zn tetrahedra, corners with eight OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn2Zn3 trigonal bipyramid. In the second O2- site, O2- is bonded to three Mn2+ and two equivalent Zn2+ atoms to form distorted OMn3Zn2 trigonal bipyramids that share corners with four equivalent OMn3Zn tetrahedra and edges with four OMn3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Mn2+ and three Zn2+ atoms to form distorted OMn2Zn3 trigonal bipyramids that share corners with four equivalent OMn3Zn tetrahedra, an edgeedge with one OMn3Zn tetrahedra, and edges with four OMn3Zn2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Zn2O5 by Materials Project

Mn2Zn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mn3+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.08 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mn3+ and four equivalent Zn2+ atoms. In the second O2- site, O2- is bonded to two equivalent Mn3+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OMn2Zn2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mn3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn2Zn2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZnO2 by Materials Project

MnZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four MnO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, corners with four MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, corners with four MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.27 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four MnO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.31 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with six MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one MnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.26 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with six MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one MnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.28 Å. In the third Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.11 Å. In the fourth Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with two equivalent OMn3Zn tetrahedra, corners with eight OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn2Zn3 trigonal bipyramid. In the second O2- site, O2- is bonded to three Mn2+ and two equivalent Zn2+ atoms to form OMn3Zn2 trigonal bipyramids that share corners with four OMn3Zn tetrahedra and edges with four OMn3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Mn2+ and two equivalent Zn2+ atoms to form OMn3Zn2 trigonal bipyramids that share corners with four OMn3Zn tetrahedra and edges with four OMn3Zn2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with two equivalent OMn3Zn tetrahedra, corners with eight OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn2Zn3 trigonal bipyramid. In the fifth O2- site, O2- is bonded to two equivalent Mn2+ and three Zn2+ atoms to form distorted OMn2Zn3 trigonal bipyramids that share corners with four OMn3Zn tetrahedra, an edgeedge with one OMn3Zn tetrahedra, and edges with four OMn3Zn2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three Zn2+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Mn2+ and three Zn2+ atoms to form distorted OMn2Zn3 trigonal bipyramids that share corners with four OMn3Zn tetrahedra, an edgeedge with one OMn3Zn tetrahedra, and edges with four OMn3Zn2 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZnO3 by Materials Project

ZnMnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent ZnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.87 Å. Zn2+ is bonded to twelve equivalent O2- atoms to form ZnO12 cuboctahedra that share corners with twelve equivalent ZnO12 cuboctahedra, faces with six equivalent ZnO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Zn–O bond lengths are 2.64 Å. O2- is bonded in a distorted linear geometry to two equivalent Mn4+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn11ZnO16 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6Zn3O16 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn9Zn3O16 by Materials Project

Mn9Zn3O16 is Spinel-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Mn+2.89+ sites. In the first Mn+2.89+ site, Mn+2.89+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four ZnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.30 Å. In the second Mn+2.89+ site, Mn+2.89+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.27 Å) Mn–O bond lengths. In the third Mn+2.89+ site, Mn+2.89+ is bonded to four equivalent O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. All Mn–O bond lengths are 2.06 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Zn–O bond lengths are 2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Zn–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+2.89+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMn3Zn trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Mn+2.89+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMn3Zn trigonal pyramids. In the third O2- site, O2- is bonded to four Mn+2.89+ atoms to form distorted OMn4 trigonal pyramids that share corners with twelve OMn3Zn trigonal pyramids and edges with three OMn4 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mn+2.89+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with twelve OMn3Zn trigonal pyramids and edges with three OMn4 trigonal pyramids.

36 MATERIALS SCIENCE↗