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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y2Mn3O9 by Materials Project

Y2Mn3O9 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.57 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.42 Å. Mn4+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent MnO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.85–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Mn4+ atoms to form distorted corner-sharing OYMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded to one Y3+ and three equivalent Mn4+ atoms to form distorted corner-sharing OYMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mn3O9 by Materials Project

Y2Mn3O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.49 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.56 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mn–O bond distances ranging from 1.88–2.26 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Mn–O bond distances ranging from 1.83–2.32 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Mn–O bond distances ranging from 1.87–2.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted square co-planar geometry to four Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Y3+ and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗