Materials Data on Nd20Mn19O60 by Materials Project

Abstract

Nd20Mn19O60 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.70 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.69 Å. In the fourth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.69 Å. In the fifth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.69 Å. In the sixth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.70 Å. In the seventh Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.68 Å. In the eighth Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.97 Å. In the ninth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.80 Å. In the tenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.70 Å. There are eleven inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Mn–O bond distances ranging from 1.89–2.21 Å. In the second Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the third Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the fourth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the fifth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. In the sixth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Mn–O bond distances ranging from 1.94–2.21 Å. In the seventh Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Mn–O bond distances ranging from 1.89–2.07 Å. In the eighth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the ninth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Mn–O bond distances ranging from 1.88–2.24 Å. In the tenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the fourteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the twenty-second O site, O is bonded to three Nd and two Mn atoms to form distorted ONd3Mn2 trigonal bipyramids that share a cornercorner with one ONd3Mn2 trigonal bipyramid, corners with two equivalent ONd3Mn trigonal pyramids, and an edgeedge with one ONd2Mn2 tetrahedra. In the twenty-third O site, O is bonded in a 4-coordinate geometry to three Nd and one Mn atom. In the twenty-fourth O site, O is bonded to three Nd and one Mn atom to form distorted ONd3Mn trigonal pyramids that share a cornercorner with one ONd2Mn2 tetrahedra and corners with two equivalent ONd3Mn2 trigonal bipyramids. In the twenty-fifth O site, O is bonded to two Nd and two Mn atoms to form distorted edge-sharing ONd2Mn2 tetrahedra. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to three Nd and one Mn atom. In the twenty-seventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-eighth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirtieth O site, O is bonded to two Nd and two Mn atoms to form distorted corner-sharing ONd2Mn2 tetrahedra.