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MnO4 is Silicon tetrafluoride-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of four mangan(iv)-hydroxyd molecules. Mn is bonded in a tetrahedral geometry to four equivalent O atoms. All Mn–O bond lengths are 1.62 Å. O is bonded in a single-bond geometry to one Mn atom.
MnFe2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mn–O bond distances ranging from 2.06–2.09 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four MnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.19 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mn–O bond distances ranging from 2.05–2.08 Å. In the fourth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Mn–O bond distances ranging from 2.05–2.09 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.24 Å. In the sixth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mn–O bond distances ranging from 2.03–2.07 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.25 Å. In the eighth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with eleven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mn–O bond distances ranging from 2.06–2.10 Å. In the ninth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.18 Å. In the tenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with eleven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Mn–O bond distances ranging from 2.07–2.10 Å. There are twenty inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.11 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five MnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five MnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.10 Å. In the twentieth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five MnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mn2+ and two Fe3+ atoms to form distorted OMn2Fe2 tetrahedra that share corners with four OMnFe3 tetrahedra, corners with five OMnFe3 trigonal pyramids, and an edgeedge with one OMn2Fe2 trigonal pyramid. In the second O2- site, O2- is bonded to two Mn2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded to two Mn2+ and two Fe3+ atoms to form distorted OMn2Fe2 trigonal pyramids that share corners with two equivalent OMnFe3 tetrahedra and corners with three OFe4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with two OMnFe3 tetrahedra, corners with four OMn2Fe2 trigonal pyramids, an edgeedge with one OMn2Fe2 tetrahedra, and an edgeedge with one OMnFe3 trigonal pyramid. In the seventh O2- site, O2- is bonded to two Mn2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share corners with three OMnFe3 tetrahedra, corners with four OMn2Fe2 trigonal pyramids, an edgeedge with one OMn2Fe2 tetrahedra, and an edgeedge with one OFe4 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to two Mn2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form distorted corner-sharing OMnFe3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded to two Mn2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rec
Li13Mn2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.48 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.18 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 1.84–2.39 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.18 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.01 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.09 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with eleven LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn+2.50+ atom. In the second O2- site, O2- is bonded to five Li1+ and one Mn+2.50+ atom to form distorted OLi5Mn octahedra that share a cornercorner with one OLi6Mn hexagonal pyramid, corners with four OLi5Mn octahedra, and edges with two OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn+2.50+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn+2.50+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn+2.50+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn+2.50+ atom. In the seventh O2- site, O2- is bonded to five Li1+ and one Mn+2.50+ atom to form distorted OLi5Mn octahedra that share a cornercorner with one OLi6Mn hexagonal pyramid, corners with four OLi5Mn octahedra, and edges with two OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 54–61°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form distorted OLi6 octahedra that share a cornercorner with one OLi6Mn hexagonal pyramid, corners with four OLi5Mn octahedra, and edges with two OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 51–54°. In the ninth O2- site, O2- is bonded to six Li1+ and one Mn+2.50+ atom to form distorted corner-sharing OLi6Mn hexagonal pyramids. The corner-sharing octahedra tilt angles range from 45–64°.
Na3Li6Mn5O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with six NaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with five MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.74 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with six NaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with five MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.74 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with three LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with six NaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with five MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.54–2.67 Å. There are six inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three NaO6 octahedra, corners with seven MnO4 tetrahedra, edges with three NaO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are two shorter (2.01 Å) and one longer (2.06 Å) Li–O bond lengths. In the sixth Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with two LiO4 tetrahedra, corners with seven MnO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Mn–O bond distances ranging from 2.10–2.27 Å. In the second Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with two LiO4 tetrahedra, corners with seven MnO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 2.10–2.28 Å. In the third Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three NaO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Mn–O bond distances ranging from 2.04–2.19 Å. In the fourth Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three NaO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mn–O bond distances ranging from 2.05–2.19 Å. In the fifth Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with three LiO4 tetrahedra, corners with six MnO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Mn–O bond distances ranging from 2.12–2.19 Å. There are nine inequivalent O sites. In the first O site, O is bonded to five Li and two Mn atoms to form distorted OLi5Mn2 pentagonal bipyramids that share corners with two ONa3LiMn2 octahedra, corners with two OLi5Mn2 pentagonal bipyramids, and edges with four OLi6Mn pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 60–76°. In the second O site, O is bonded to five Li and two Mn atoms to form distorted OLi5Mn2 pentagonal bipyramids that share corners with two ONa3LiMn2 octahedra, corners with two OLi5Mn2 pentagonal bipyramids, and edges with four OLi6Mn pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. In the third O site, O is bonded in a 7-coordinate geometry to three Na, two Li, and two Mn atoms. In the fourth O site, O is bonded to three Na, one Li, and two Mn atoms to form distorted ONa3LiMn2 octahedra that share a cornercorner with one ONa3Mn3 octahedra, corners with three OLi5Mn2 pentagonal bipyramids, and an edgeedge with one ONa3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O is bonded in a 7-coordinate geometry to three Na, two Li, and two Mn atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to three Na and three Mn atoms. In the seventh O site, O is bonded to three Na and three Mn atoms to form distorted ONa3Mn3 octahedra that share a cornercorner with one ONa3LiMn2 octahedra, corners with three OLi5Mn2 pentagonal bipyramids, and an edgeedge with one ONa3LiMn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O site, O is bonded in a 6-coordinate geometry to three Na and three Mn atoms. In the ninth O site, O is bonded to six Li and one Mn atom to form distorted OLi6Mn pentagonal bipyramids that share corners with two ONa3LiMn2 octahedra, corners with two OLi5Mn2 pentagonal bipyramids, and edges with four OLi5Mn2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°.
Li8Mn2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight 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 1.97–2.61 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, a cornercorner with one MnO4 tetrahedra, corners with three LiO4 trigonal pyramids, corners with three equivalent MnO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one MnO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, an edgeedge with one MnO4 trigonal pyramid, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.67 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one MnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent LiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, a cornercorner with one MnO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, corners with three LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.85–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, corners with two LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.84–1.99 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with five LiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.88–1.94 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn octahedra that share a cornercorner with one OLi5Mn octahedra, edges with four OLi5Mn octahedra, and an edgeedge with one OLi3Mn2 square pyramid. The corner-sharing octahedral tilt angles are 66°. In the second O2- site, O2- is bonded to three Li1+ and two Mn3+ atoms to form a mixture of corner and edge-sharing OLi3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 51°. In the third O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn octahedra that share corners with two OLi5Mn octahedra, a cornercorner with one OLi3Mn2 square pyramid, edges with two OLi5Mn octahedra, and edges with two equivalent OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 10–66°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Li1+ and one Mn3+ atom. In the fifth O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn octahedra that share a cornercorner with one OLi5Mn octahedra, edges with two equivalent OLi5Mn octahedra, and an edgeedge with one OLi3Mn2 square pyramid. The corner-sharing octahedral tilt angles are 10°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn3+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn3+ atom.
Na10Mn4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four MnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.38 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.88 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.74 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent MnO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.72 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.36 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–3.02 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, edges with two NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.56 Å. In the ninth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four MnO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are three shorter (2.32 Å) and one longer (2.35 Å) Na–O bond lengths. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four MnO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.52 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with two MnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, edges with two NaO4 tetrahedra, and edges with two MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.79 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.02 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.13 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.13 Å. In the fourth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.13 Å. In the fifth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.15 Å. In the sixth Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.05 Å) Mn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Mn2+ atom to form distorted ONa6Mn pentagonal bipyramids that share corners with two ONa6Mn pentagonal bipyramids and a cornercorner with one ONa3Mn2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Mn2+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Mn2+ atoms. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded to six Na1+ and one Mn2+ atom to form distorted corner-sharing ONa6Mn pentagonal bipyramids. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Mn2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and two Mn2+ atoms. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded to three Na1+ and two Mn2+ atoms to form corner-sharing ONa3Mn2 trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mn2+ atom.
K4Li7Mn2O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.55–2.90 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.84 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.86 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.79 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.82 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.88 Å. In the seventh K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.78 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.90 Å. There are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Li–O bond length. 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 1.92–2.36 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.15 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.15 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 1.92–2.30 Å. In the seventh Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. In the tenth 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 1.93–2.35 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.08 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.09 Å. In the fourteenth 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 1.94–2.29 Å. There are four inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.15 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.16 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.14 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.16 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, four Li1+, and one Mn+2.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three Li1+, and one Mn+2.50+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, four Li1+, and one Mn+2.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Mn+2.50+ atom. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, four Li1+, and one Mn+2.50+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Mn+2.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Mn+2.50+ atom. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, four Li1+, and one Mn+2.50+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom.
Li5Mn17(SiO16)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.03–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–74°. There are a spread of Li–O bond distances ranging from 2.04–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are seventeen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Mn–O bond distances ranging from 2.02–2.07 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Mn–O bond distances ranging from 2.02–2.07 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.22 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.20 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mn–O bond distances ranging from 2.05–2.09 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the seventeenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Si–O bond distances ranging from 1.80–1.86 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Si–O bond distances ranging from 1.76–1.90 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn3+ and one Si4+ atom to form distorted OMn3Si tetrahedra that share corners with five OLiMn2Si trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and edges with two OMn3Si trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded to three Mn3+ and one Si4+ atom to form distorted OMn3Si trigonal pyramids that share corners with two OMn4 tetrahedra, corners with two OLiMn2Si trigonal pyramids, edges with two OMn3Si tetrahedra, and an edgeedge with one OMn4 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+, one Mn3+, and two Si4+ atoms to form distorted OLiMnSi2 trigonal pyramids that share corners with three OLiMn2Si tetrahedra, corners with three OMn4 trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and an edgeedge with one OLiMn2Si trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn3+, and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si trigonal pyramids that share corners with three OMn4 tetrahedra, corners with four OMn4 trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and an edgeedge with one OLiMnSi2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 trigonal pyramids that share corners with two OLiMn2Si tetrahedra, corners with three OLiMn2Si trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si tetrahedra that share corners with two OMn4 tetrahedra, corners with two OMn4 trigonal pyramids, and edges with two OLiMn2Si trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share corners with two OLiMn2Si tetrahedra, corners with two OLiMn2Si trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mn3+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OLiMn2Si tetrahedra, corners with three OLiMn2Si trigonal pyramids, and an edgeedge with one OMn4 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-first O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OMn4 tetrahedra, corners with four OLiMn2Si trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with five OMn4 tetrahedra, a cornercorner with one OMn4 trigonal pyramid, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra t
CuMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are one shorter (2.02 Å) and three longer (2.04 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are one shorter (2.01 Å) and three longer (2.03 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.01 Å) and three longer (2.03 Å) Mn–O bond lengths. In the fifth 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 CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.05 Å. In the seventh 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 CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mn–O bond distances ranging from 2.00–2.04 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.05 Å. In the tenth 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 CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.09 Å. In the twelfth 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 CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.12 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.07 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. There are ten inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.11 Å. In the fourth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six MnO6 octahedra. There are four shorter (2.07 Å) and two longer (2.11 Å) Cu–O bond lengths. In the sixth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Cu–O bond distances ranging from 2.00–2.03 Å. In the seventh Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Cu–O bond distances ranging from 1.98–2.02 Å. In the eighth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.08–2.10 Å. In the ninth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Cu–O bond distances ranging from 1.97–2.01 Å. In the tenth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six MnO6 octahedra. There are four shorter (2.08 Å) and two longer (2.10 Å) Cu–O bond lengths. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the sixth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the thirteenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the nineteenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twentieth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. 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 in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the twenty-third O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-fourth 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-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the twenty-seventh O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the thirtieth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids.
MgMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Mg–O bond distances ranging from 1.99–2.02 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mg–O bond distances ranging from 2.02–2.05 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.11 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.07 Å) and two longer (2.11 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.11 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. 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 three MgO4 tetrahedra, corners with three MnO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.13 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mn–O bond distances ranging from 2.01–2.09 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Mn–O bond distances ranging from 1.99–2.05 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are two shorter (2.02 Å) and two longer (2.05 Å) Mn–O bond lengths. 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 MgO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.02–2.06 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.07 Å. In the tenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mn–O bond distances ranging from 2.01–2.10 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are three shorter (2.05 Å) and one longer (2.07 Å) Mn–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with two equivalent OMgMn3 tetrahedra, corners with seven OMn4 trigonal pyramids, and edges with two OMg2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two Mg2+ and two equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mn3+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with five OMg2Mn2 trigonal pyramids and edges with three OMgMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with nine OMg2Mn2 trigonal pyramids and edges with two OMgMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent OMg2Mn2 trigonal pyramids and edges with three OMgMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent OMgMn3 tetrahedra, corners with eight OMn4 trigonal pyramids, and edges with two equivalent OMgMn3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Mn3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the twenty-second O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 trigonal pyramids that share corners with two equivalent OMgMn3 tetrahedra, corners with three OMg2Mn2 trigonal pyramids, edges with two equivalent OMgMn3 tetrahedra, and an edgeedge with one OMgMn3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 tetrahedra that share a cornercorner with one OMgMn3 tetrahedra, corners with four OMn4 trigonal pyramids, an edgeedge with one OMgMn3 tetrahedra, and edges with two OMn4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent OMg2Mn2 trigonal pyramids, edges with two equivalent OMgMn3 tetrahedra, and an edgeedge with one OMn4 trigonal pyramid.
ZnMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm 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 three MnO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.11 Å. In the second 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 1.98–2.11 Å. In the third 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 2.02–2.08 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 1.93–2.07 Å. In the fifth 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 56–63°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 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 54–63°. There are two shorter (2.02 Å) and two longer (2.03 Å) Mn–O bond lengths. 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 are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the eighth 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 2.02–2.04 Å. In the ninth 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 1.94–2.07 Å. In the tenth 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 2.02–2.08 Å. In the eleventh 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 1.98–2.10 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 a spread of Mn–O bond distances ranging from 2.05–2.07 Å. There are eight 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 55–61°. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. In the third 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 2.03–2.05 Å. In the fourth 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 2.07–2.17 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 equivalent MnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.17 Å) Zn–O bond lengths. In the sixth 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 2.08–2.20 Å. In the seventh 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 2.07–2.17 Å. In the eighth 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 2.08–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the fifth O2- site, O2- is bonded to two Mn3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn2Zn2 trigonal pyramids. 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 three OMn2Zn2 trigonal pyramids and edges with two OMn3Zn trigonal pyramids. 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 to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with three OMn4 trigonal pyramids and edges with two equivalent OMn3Zn trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a 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 three Mn3+ and one Zn2+ atom. 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 three Mn3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a 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 two Mn3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the twenty-second 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-third 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. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom.
CaMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–72°. There are a spread of Ca–O bond distances ranging from 2.18–2.26 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.31 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Ca–O bond distances ranging from 2.19–2.32 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.33 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.31 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.36 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MnO6 octahedra. There are four shorter (2.28 Å) and two longer (2.31 Å) Ca–O bond lengths. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.35 Å. 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 three CaO4 tetrahedra, corners with three MnO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.31 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Mn–O bond distances ranging from 2.01–2.18 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.12 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Mn–O bond distances ranging from 2.05–2.12 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mn–O bond distances ranging from 1.99–2.11 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 CaO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.09 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Mn–O bond distances ranging from 2.03–2.19 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.31 Å. In the tenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Mn–O bond distances ranging from 2.02–2.24 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Mn–O bond distances ranging from 2.11–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Mn3+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with two OCa2Mn2 tetrahedra, corners with seven OCaMn3 trigonal pyramids, an edgeedge with one OCa2Mn2 tetrahedra, and an edgeedge with one OCa2Mn2 trigonal pyramid. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Mn3+ atoms to form distorted OCa2Mn2 trigonal pyramids that share corners with two equivalent OCa2Mn2 tetrahedra, corners with seven OCaMn3 trigonal pyramids, and edges with two equivalent OCa2Mn2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mn3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Mn3+ atoms to form distorted OCa2Mn2 tetrahedra that share a cornercorner with one OCa2Mn2 tetrahedra, corners with five OCaMn3 trigonal pyramids, and an edgeedge with one OCa2Mn2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 trigonal pyramids that share corners with five OCa2Mn2 tetrahedra, corners with four OCaMn3 trigonal pyramids, and edges with two OCaMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the eighth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 trigonal pyramids that share corners with four equivalent OCa2Mn2 tetrahedra, corners with five OCaMn3 trigonal pyramids, and edges with two equivalent OCaMn3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 trigonal pyramids that share corners with four equivalent OCa2Mn2 tetrahedra and corners with two equivalent OCaMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mn3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Mn3+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent OCa2Mn2 tetrahedra and corners with seven OCaMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 trigonal pyramids that share corners with four OCa2Mn2 tetrahedra, corners with two OCaMn3 trigonal pyramids, and edges with two OCaMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 trigonal pyramids that share corners with three equivalent OCa2Mn2 tetrahedra and edges with two equivalent OCaMn3 trigonal pyramids.
MgMn2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are three shorter (2.02 Å) and one longer (2.05 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.11 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are four shorter (2.07 Å) and two longer (2.11 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.11 Å. 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 MgO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mn–O bond distances ranging from 2.01–2.10 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.07 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.07 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 MgO6 octahedra. There is two shorter (1.94 Å) and four longer (2.01 Å) Mn–O bond length. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are two shorter (2.02 Å) and two longer (2.05 Å) Mn–O bond lengths. 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 MgO6 octahedra. There is two shorter (1.94 Å) and four longer (2.01 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 MgO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.08 Å. In the ninth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are two shorter (2.02 Å) and two longer (2.05 Å) Mn–O bond lengths. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. In the eleventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mn–O bond distances ranging from 2.01–2.10 Å. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are one shorter (2.04 Å) and three longer (2.05 Å) Mn–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with two OMgMn3 tetrahedra, corners with two OMn4 trigonal pyramids, and edges with two OMgMn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids. In the third O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with two OMgMn3 tetrahedra, corners with two OMn4 trigonal pyramids, and edges with two OMg2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the ninth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the twentieth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 trigonal pyramids that share corners with two OMgMn3 tetrahedra, corners with two OMg2Mn2 trigonal pyramids, edges with two OMgMn3 tetrahedra, and an edgeedge with one OMgMn3 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 tetrahedra that share a cornercorner with one OMgMn3 tetrahedra, corners with three OMn4 trigonal pyramids, an edgeedge with one OMgMn3 tetrahedra, and edges with two OMgMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with two OMg2Mn2 trigonal pyramids, edges with two OMgMn3 tetrahedra, and an edgeedge with one OMn4 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 tetrahedra that share a cornercorner with one OMgMn3 tetrahedra, corners with three OMn4 trigonal pyramids, an edgeedge with one OMgMn3 tetrahedra, and edges with two OMgMn3 trigonal pyramids.
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.
MnPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.94 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. In the seventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom.
MnPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the seventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.93 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom.
Mn19Fe17O48 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are three shorter (2.06 Å) and one longer (2.11 Å) Mn–O bond lengths. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.18 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.21 Å. In the fourth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.07–2.12 Å. In the fifth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Mn–O bond distances ranging from 2.06–2.11 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.14 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.29 Å. In the eighth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are one shorter (2.06 Å) and three longer (2.09 Å) Mn–O bond lengths. In the ninth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.00 Å) and two longer (2.22 Å) Mn–O bond lengths. In the tenth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are one shorter (2.07 Å) and three longer (2.10 Å) Mn–O bond lengths. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.08 Å) Fe–O bond lengths. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two Fe atoms. In the second O site, O is bonded to two Mn and two equivalent Fe atoms to form distorted corner-sharing OMn2Fe2 tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Mn and three Fe atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two Fe atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the sixth O site, O is bonded to two Mn and two equivalent Fe atoms to form distorted corner-sharing OMn2Fe2 trigonal pyramids. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mn and one Fe atom. In the eighth O site, O is bonded to one Mn and three Fe atoms to form distorted corner-sharing OMnFe3 trigonal pyramids. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mn and one Fe atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the twelfth O site, O is bonded to two Mn and two equivalent Fe atoms to form distorted OMn2Fe2 trigonal pyramids that share corners with four OMnFe3 tetrahedra and a cornercorner with one OMn2Fe2 trigonal pyramid. In the thirteenth O site, O is bonded to two Mn and two Fe atoms to form distorted OMn2Fe2 tetrahedra that share corners with seven OMn2Fe2 tetrahedra, corners with two equivalent OMnFe3 trigonal pyramids, an edgeedge with one OMn2Fe2 tetrahedra, and an edgeedge with one OMnFe3 trigonal pyramid. In the fourteenth O site, O is bonded to one Mn and three Fe atoms to form a mixture of distorted edge and corner-sharing OMnFe3 tetrahedra. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to one Mn and three Fe atoms. In the sixteenth O site, O is bonded to two Mn and two Fe atoms to form distorted OMn2Fe2 tetrahedra that share corners with four OMn2Fe2 tetrahedra, corners with two OMn2Fe2 trigonal pyramids, and edges with two OMnFe3 tetrahedra. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the eighteenth O site, O is bonded to one Mn and three Fe atoms to form distorted OMnFe3 trigonal pyramids that share corners with seven OMn2Fe2 tetrahedra, corners with two equivalent OMnFe3 trigonal pyramids, and edges with two equivalent OMn2Fe2 tetrahedra.
Na3Li5Mn5O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three equivalent NaO6 octahedra, and edges with two MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.81 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three equivalent NaO6 octahedra, and edges with two MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.49–2.57 Å. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.51 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.69 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.95 Å) and two longer (1.98 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NaO6 octahedra, corners with three MnO4 tetrahedra, and edges with five MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two NaO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with eight MnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two NaO6 octahedra, corners with six MnO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Mn–O bond distances ranging from 2.06–2.22 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two NaO6 octahedra, corners with six MnO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Mn–O bond distances ranging from 2.05–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two NaO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with eight MnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 2.03–2.14 Å. In the fifth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two NaO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with eight MnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 2.03–2.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Li1+, and two Mn2+ atoms to form distorted ONa3LiMn2 octahedra that share a cornercorner with one OLi2Mn3 trigonal bipyramid and edges with three equivalent ONa3LiMn2 octahedra. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three Na1+, two Li1+, and two Mn2+ atoms. In the third O2- site, O2- is bonded to three Na1+, one Li1+, and two Mn2+ atoms to form distorted ONa3LiMn2 octahedra that share a cornercorner with one OLi2Mn3 trigonal bipyramid and edges with three equivalent ONa3LiMn2 octahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, three Li1+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, three Li1+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, three Li1+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+ and four Mn2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and four Mn2+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and three Mn2+ atoms to form distorted corner-sharing OLi2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°.