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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 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 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↗