Materials Data on Na9Sr2Nd9Ti20O60 by Materials Project

Abstract

Na9Sr2Nd9Ti20O60 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.82 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.80 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.85 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.97 Å. In the fifth Na site, Na is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.82 Å. In the sixth Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.84 Å. Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.17 Å. There are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.76 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.67 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.64 Å. In the fourth Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.64 Å. In the fifth Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.79 Å. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the second Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the fourth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the fifth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the eighth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the ninth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. In the tenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na, one Nd, and two equivalent Ti atoms. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Nd, and two Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Na, two Nd, and two Ti atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, one Sr, one Nd, and two Ti atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Nd, and two Ti atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and two Ti atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to two Na, one Sr, one Nd, and two Ti atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to one Na, one Sr, one Nd, and two Ti atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to two Na, one Nd, and two Ti atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na, one Sr, and two Ti atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to two Na, one Nd, and two Ti atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and two Ti atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr, one Nd, and two Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, one Nd, and two equivalent Ti atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, one Nd, and two Ti atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three Na and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a 2-coordinate geometry to three Na and two Ti atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to one Na, two Nd, and two Ti atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to one Sr, two Nd, and two Ti atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Sr, one Nd, and two Ti atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Nd, and two Ti atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to one Na, one Sr, one Nd, and two Ti atoms. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to one Sr, one Nd, and two Ti atoms. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Nd, and two Ti atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to three Na and two Ti atoms. In the thirty-second O site, O is bonded in a 5-coordinate geometry to three Na and two equivalent Ti atoms.