DOI: 10.17188/1743455
title: Materials Data on Na3Sr14La3Ti20O60 by Materials Project

description: Na3Sr14La3Ti20O60 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.92 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.64–2.93 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.67–2.87 Å. There are fourteen inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.90 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.92 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.90 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.88 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.88 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.88 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.88 Å. In the eighth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.87 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.88 Å. In the tenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.87 Å. In the eleventh Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.87 Å. In the twelfth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.88 Å. In the thirteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.88 Å. In the fourteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.96 Å. There are three inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight LaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.97 Å. In the second La site, La is bonded to twelve O atoms to form distorted LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.55–2.98 Å. In the third La site, La is bonded to twelve O atoms to form distorted LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.55–3.00 Å. There are ten 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, faces with four NaO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is one shorter (1.93 Å) and five longer (1.97 Å) Ti–O bond length. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.88–2.06 Å. In the fourth 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 0–7°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 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 faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Ti atoms. In the second O site, O is bonded in a distorted linear geometry to four Sr and two Ti atoms. In the third O site, O is bonded in a 6-coordinate geometry to one Na, two Sr, one La, and two equivalent Ti atoms. In the fourth O site, O is bonded in a distorted linear geometry to one Na, two Sr, one La, and two equivalent Ti atoms. In the fifth O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent La, and two Ti atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to two Na, two La, and two equivalent Ti atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two Na, two La, and two equivalent Ti atoms. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent La, and two Ti atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Sr, two La, and two equivalent Ti atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na, one Sr, two La, and two equivalent Ti atoms. In the eleventh O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, and two Ti atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, two Sr, one La, and two equivalent Ti atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Sr, one La, and two equivalent Ti atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent Sr, and two Ti atoms. In the fifteenth O site, O is bonded to one Na, three Sr, and two equivalent Ti atoms to form a mixture of distorted face, edge, and corner-sharing ONaSr3Ti2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the sixteenth O site, O is bonded to one Na, three Sr, and two equivalent Ti atoms to form a mixture of distorted face, edge, and corner-sharing ONaSr3Ti2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventeenth O site, O is bonded in a distorted linear geometry to four Sr and two Ti atoms. In the eighteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Ti atoms. In the twentieth O site, O is bonded in a distorted linear geometry to four Sr and two Ti atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Ti atoms. In the twenty-second O site, O