DOI: 10.17188/1284328
title: Materials Data on Na11La7Th2Ti20O60 by Materials Project

description: Na11Th2La7Ti20O60 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Na sites. In the first 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 2.41–2.92 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 Å. In the third 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 2.40–2.95 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.59 Å. In the fifth Na site, Na is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.59 Å. In the sixth Na site, Na is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.64 Å. In the seventh 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 2.43–2.91 Å. In the eighth 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 2.41–2.87 Å. In the ninth Na site, Na is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.59 Å. In the tenth 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 2.39–2.94 Å. In the eleventh 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 2.39–2.94 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Th–O bond distances ranging from 2.30–2.44 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Th–O bond distances ranging from 2.29–2.50 Å. There are seven inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.38–3.14 Å. In the second La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.37–3.14 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.39–3.24 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.36–3.23 Å. In the fifth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.40–3.11 Å. In the sixth La site, La is bonded in a 12-coordinate geometry to five O atoms. There are a spread of La–O bond distances ranging from 2.38–2.53 Å. In the seventh La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.37–3.14 Å. There are twenty 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 13–27°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 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 16–27°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 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 14–27°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 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 10–25°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 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 4–33°. There are a spread of Ti–O bond distances ranging from 1.84–2.11 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 12–27°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 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 16–29°. There are a spread of Ti–O bond distances ranging from 1.90–2.05 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 13–27°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the ninth Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–34°. There are a spread of Ti–O bond distances ranging from 1.81–2.17 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 10–27°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–27°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–33°. There are a spread of Ti–O bond distances ranging from 1.83–2.14 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–26°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–26°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–34°. There are a spread of Ti–O bond distances ranging from 1.82–2.15 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–25°. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–27°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two equivalent La and two Ti atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na, two equivalent La, and two Ti atoms. In the third O site, O is bonded in a 3-coordinate geometry to one La and two Ti atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Na, two equivalent La, and two Ti atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent La and two Ti atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, one Th, one La, and two Ti atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to three Na, one La, and two Ti atoms. In the eighth O site, O is bonded in a distorted linear geometry to two Na and two Ti atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one Na, one Th, one La, and two Ti atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to three Na, one La, and two Ti atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na, two La, and two Ti atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, two La, and two Ti atoms. In the thirteenth O site, O is bonded in a distorted linear geometry to two Na and two Ti atoms. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two Ti atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Na, one La, and two Ti atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two Ti atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Na, one La, and two Ti atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Na, one La, and two Ti atoms. In the twentieth O site, O is bonded to one Th, one La, and two Ti atoms to form a mixture of distorted edge and corner-sharing OLaThTi2 tetrahedra. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Na, two La, and two Ti atoms. In the twenty-second O site, O is bonded in a 6-coordinate geometry to three Na, one La, and two Ti atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Th, one La, and two Ti atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na, two La, and two Ti atoms. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two Ti atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to two equivalent Na, one Th, and two Ti atoms. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to three Na and two Ti atoms. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to three Na and two Ti atoms. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to two equivalent La and two Ti atoms. In the thirtieth O site, O is bonded in a 3-coordinate geometry to two equivalent La and two Ti atoms. In the thirty-first O site, O is bonded in a 5-coordinate geometry to one Na, two equivalent La, and two Ti atoms. In the thirty-second O site, O is bonded in a 5-coordinate geometry to one Na, two equivalent La, and two Ti atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to one Na, two equivalent La, and two Ti atoms. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to one Th and two Ti atoms. In the thirty-fifth O site, O is bonded in a 5-coordinate geometry to one Na, two equivalent La, and two Ti atoms. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to one Na, one Th, one La, and two Ti atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to one Na, one Th, one La, and two Ti atoms. In the thirty-eighth O site, O is bonded in a 6-coordinate geometry to three Na, one La, and two Ti atoms. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two Ti atoms. In the fortieth O site, O is bonded in a 2-coordinate geometry to two Na and two Ti atoms. In the forty-first O site, O is bonded in a 4-coordinate geo