Materials Data on Y2Mn3O9 by Materials Project

Abstract

Y2Mn3O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.62 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.47 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.46 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.63 Å. There are six inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two equivalent Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Mn4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two equivalent Mn4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Mn4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two equivalent Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Y3+ and two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Mn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Mn4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Mn4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Mn4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Y3+ and two Mn4+ atoms.