Materials Data on Na10Mn4O9 by Materials Project

Abstract

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.