DOI: 10.17188/1284799
title: Materials Data on Na9Sr2La9Ti20O60 by Materials Project

description: Na9Sr2La9Ti20O60 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.99 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.78 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.79 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.78 Å. In the fifth Na site, Na is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.78 Å. In the sixth Na site, Na is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.78 Å. In the seventh Na site, Na is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.78 Å. In the eighth Na site, Na is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.80 Å. In the ninth Na site, Na is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.79 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.01 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.09 Å. There are nine 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 2.47–3.06 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 2.46–3.06 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 2.47–3.06 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 2.46–3.07 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 2.46–3.07 Å. In the sixth 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 2.47–3.06 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 2.47–3.06 Å. In the eighth 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 2.46–3.07 Å. In the ninth 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 2.47–3.06 Å. There are twenty inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–18°. 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 TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ti–O bond distances ranging from 1.87–2.10 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 13–17°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 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 13–17°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 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 13–17°. 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 13–17°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 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 13–17°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 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 13–18°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 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 13–18°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 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 13–18°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 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 13–17°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 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 13–18°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 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 13–17°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 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 13–17°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 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 13–17°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 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 13–17°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to one Na, three Sr, and two Ti atoms. In the second O site, O is bonded in a 6-coordinate geometry to three Sr, one La, and two Ti atoms. In the third O site, O is bonded in a 2-coordinate geometry to three Sr, one La, and two Ti atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, three Sr, and two Ti atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, three Sr, and two Ti atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to two Na, two equivalent La, and two Ti atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to three Sr, one La, and two Ti atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Sr, one La, and two Ti atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to two equivalent Na, one Sr, one La, and two Ti atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na, two equivalent La, and two Ti atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Na, two equivalent La, and two Ti atoms. In the twelfth O site, O is bonded in a 6-coordinate geometry to two Na, two equivalent La, and two Ti atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Sr, one La, and two Ti atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to two equivalent Na, two La, and two Ti atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na, two La, and two Ti atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na, two equivalent La, and two Ti atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to one Na, two equivalent La, and two Ti atoms. In the eighteenth O site, O is bonded in a 6-coordinate geometry to two Na, two equivalent La, and two Ti atoms. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one Na, two La, and two Ti atoms. In the twentieth O site, O is bonded in a 6-coordinate geometry to two equivalent Na, two La, and two Ti atoms. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two equivalent Na, two La, and two Ti atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Na, two equivalent La, and two Ti atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Na, two equivalent La, and two Ti atoms. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to two Na, two equivalent La, and two Ti atoms. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Na, two La, and two Ti atoms. In the twenty-sixth O site, O is bonded in a 6-coordinate geometry to two equivalent Na, two La, and two Ti atoms. In the twenty-seventh O site, O is bonded in a 6-coordinate geometry to two equivalent Na, two La, and two Ti atoms. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to one Na, two equivalent La, and two Ti atoms. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Na, two equivalent La, and two Ti atoms. In the thirtieth O site, O is bonded in a 5-coordinate geometry to two Na, two equivalent La, and two Ti atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to one Na, two La, and two Ti atoms. In the thirty-second O site, O is bonded in a 6-coordinate geometry to two equivalent Na, two La, and two Ti atoms. In the thirty-third O site, O is bonded in a 6-coordinate geometry to two equivalent Na, two La, and two Ti atoms. In the thirty-fourth O site, O is bonde