DOI: 10.17188/1321341
title: Materials Data on Mn2ZnO4 by Materials Project

description: ZnMn2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.02–2.10 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.13 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mn–O bond distances ranging from 2.02–2.05 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four ZnO6 octahedra. There is two shorter (1.95 Å) and four longer (2.00 Å) Mn–O bond length. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. In the ninth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Mn–O bond distances ranging from 2.02–2.05 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the eleventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.02–2.09 Å. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are two shorter (2.04 Å) and two longer (2.05 Å) Mn–O bond lengths. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Zn–O bond distances ranging from 2.01–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.20 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.18 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.20 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are four shorter (2.08 Å) and two longer (2.18 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mn3+ and two Zn2+ atoms to form distorted OMn2Zn2 trigonal pyramids that share corners with four OMn4 trigonal pyramids and an edgeedge with one OMn2Zn2 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the third O2- site, O2- is bonded to two Mn3+ and two Zn2+ atoms to form distorted OMn2Zn2 trigonal pyramids that share corners with four OMn4 trigonal pyramids and an edgeedge with one OMn2Zn2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the twenty-first O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with four OMn4 trigonal pyramids and edges with two OMn3Zn trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMn3Zn trigonal pyramids.