Materials Data on MnO2 by Materials Project

Abstract

MnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.04 Å. In the fourth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.76–1.86 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.00 Å. In the sixth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Mn–O bond distances ranging from 1.95–2.05 Å. In the seventh Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–O bond distances ranging from 1.76–1.92 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.00 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the tenth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is two shorter (1.74 Å) and two longer (1.88 Å) Mn–O bond length. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. In the twelfth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.05 Å. In the thirteenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.05 Å. In the fourteenth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.77–1.90 Å. In the fifteenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. In the sixteenth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Mn4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Mn4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to two Mn4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn4+ atoms. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms.