Materials Data on CaMn4O8 by Materials Project

Abstract

CaMn4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ca–O bond distances ranging from 2.21–2.28 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.20 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.62 Å. In the fourth Ca2+ site, Ca2+ is bonded to four O2- atoms to form distorted CaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Ca–O bond distances ranging from 2.17–2.22 Å. There are sixteen inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.36 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.32 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.07 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.42 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.28 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.38 Å. In the fifteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.40 Å. In the sixteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.37 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the thirtieth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the thirty-first O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the thirty-second O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra.