DOI: 10.17188/1704232
title: Materials Data on Nd20Mn20O59 by Materials Project

description: Nd20Mn20O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty 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 2.36–2.70 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 2.37–2.68 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 2.38–2.70 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 2.38–2.68 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 2.37–2.69 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 2.39–2.69 Å. In the eighth 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 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 2.37–2.69 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 2.36–2.68 Å. In the eleventh 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 2.36–2.73 Å. In the twelfth Nd site, Nd is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.84 Å. In the thirteenth 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 fourteenth Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.68 Å. In the fifteenth 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 2.36–2.72 Å. In the sixteenth 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 2.36–2.70 Å. In the seventeenth Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.61 Å. In the eighteenth 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 2.37–2.71 Å. In the nineteenth 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 2.37–2.70 Å. In the twentieth 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 2.39–2.70 Å. There are twenty 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 32–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 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 31–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.97–2.27 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 31–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 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 31–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 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 31–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 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 31–32°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the tenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 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 1.94–2.27 Å. In the twelfth Mn site, Mn is bonded to five O atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Mn–O bond distances ranging from 1.98–2.19 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. In the seventeenth Mn site, Mn is bonded to five O atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Mn–O bond distances ranging from 1.97–2.19 Å. In the eighteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Mn–O bond distances ranging from 1.94–2.25 Å. In the nineteenth 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 1.95–2.28 Å. In the twentieth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two 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 5-coordinate geometry to three Nd and two Mn atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two 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 5-coordinate geometry to three 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 4-coordinate geometry to two 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 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. 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 in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-nint