DOI: 10.17188/1284794
title: Materials Data on Na3Sr14Nd3Ti20O60 by Materials Project

description: Na3Sr14Nd3Ti20O60 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 in a 12-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.52–2.77 Å. In the second 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 2.56–3.03 Å. In the third Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.57–2.90 Å. There are fourteen inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.00 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.99 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.00 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 2.65–2.92 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, 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 2.63–3.10 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 2.65–2.92 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 2.65–2.92 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 2.65–2.92 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 2.65–2.92 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 2.65–2.92 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 2.65–2.92 Å. In the twelfth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.04 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 2.65–2.92 Å. In the fourteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.92 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.42–3.12 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.47–3.17 Å. In the third Nd site, Nd is bonded to twelve O atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with four equivalent NdO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.48–3.01 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 and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 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 0–25°. There are a spread of Ti–O bond distances ranging from 1.91–2.00 Å. 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 NdO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. 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 TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NdO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 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 faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 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 0–10°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 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 0–10°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 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 0–10°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the ninth 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 0–10°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 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 four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four Sr and two equivalent Ti atoms. In the second O site, O is bonded to four Sr and two Ti atoms to form a mixture of distorted edge and corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded in a 2-coordinate geometry to one Na, two Sr, one Nd, and two equivalent Ti atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two Sr, one Nd, and two equivalent Ti atoms. In the fifth O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent Nd, and two Ti atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Nd, and two equivalent Ti atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na, two Nd, and two equivalent Ti atoms. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent Nd, and two Ti atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to two Na, one Sr, one Nd, and two equivalent Ti atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to two Na, one Sr, one Nd, and two equivalent Ti atoms. In the eleventh O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent Sr, and two Ti atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to two Sr, one Nd, and two equivalent Ti atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Na, two Sr, one Nd, and two equivalent Ti atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Nd, and two Ti atoms. In the fifteenth O site, O is bonded in a 2-coordinate geometry to three Sr, one Nd, and two equivalent Ti atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to three Sr, one Nd, and two equivalent Ti atoms. In the seventeenth O site, O is bonded to four Sr and two Ti atoms to form a mixture of distorted edge and corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the eighteenth O site, O is bonded in a 2-coordinate geometry to four Sr and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a 2-coordinate 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 2-coordinate geometry to four Sr and two equivalent Ti atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to four Sr and two equivalent Ti atoms. In the twenty-third O site, O is bonded in a distorted linear geometry to four Sr and two Ti atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to four Sr and two equivalent Ti atoms. In the twenty-fifth O site, O is bonded in a distorted linear geometry to four Sr and two Ti atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to four Sr and two equivalent Ti atoms. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to four Sr and two equivalent Ti atoms. In the twenty-eighth O site, O is bonded to four Sr and two Ti atoms to form a mixture of distorted edge and corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to four Sr and two equivalent Ti atoms.