DOI: 10.17188/1727086
title: Materials Data on Na7Sr6Nd7Ti20O60 by Materials Project

description: Na7Sr6Nd7Ti20O60 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first 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 2.31–2.99 Å. In the second 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 2.37–2.95 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. In the fourth Na site, Na is bonded to twelve O atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.58–2.99 Å. In the fifth Na site, Na is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.91 Å. In the sixth Na site, Na is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.79 Å. In the seventh Na site, Na is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.80 Å. There are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.00 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.01 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–2.94 Å. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.89 Å. In the fifth Sr site, Sr is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.98 Å. In the sixth Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.09 Å. There are seven inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.81 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Nd–O bond distances ranging from 2.30–3.09 Å. In the third 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 2.29–2.86 Å. In the fourth Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.81 Å. In the fifth Nd site, Nd is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.49 Å. In the sixth Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.91 Å. In the seventh Nd site, Nd is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.50 Å. There are twenty inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of Ti–O bond distances ranging from 1.79–2.24 Å. In the second Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Ti–O bond distances ranging from 1.81–2.24 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 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 3–22°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three equivalent NaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three equivalent NaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 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 a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the tenth Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of Ti–O bond distances ranging from 1.81–2.20 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of Ti–O bond distances ranging from 1.82–2.21 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–34°. There are a spread of Ti–O bond distances ranging from 1.78–2.28 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–33°. There are a spread of Ti–O bond distances ranging from 1.82–2.23 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 17–30°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 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 14–34°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 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 18–25°. There are five shorter (1.99 Å) and one longer (2.01 Å) Ti–O bond lengths. 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 17–30°. There are a spread of Ti–O bond distances ranging from 1.98–2.01 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 10–31°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 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 13–25°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–34°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Nd and two Ti atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Sr 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 3-coordinate geometry to one Sr, two Nd, and two Ti atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one Nd, and two Ti atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one Nd, and two Ti atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Nd, and two Ti atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Nd, and two Ti atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one Na, one Nd, and two Ti atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Nd, and two Ti atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Nd, and two Ti atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Sr, and two Ti atoms. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Sr, one Nd, and two Ti atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to two equivalent Na, two Sr, and two Ti atoms. In the fifteenth O site, O is bonded in a 6-coordinate geometry to two Na, two equivalent Sr, and two Ti atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, two Sr, and two Ti atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Na, two equivalent Nd, and two Ti atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, two Sr, and two Ti atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two Na, two equivalent Sr, and two Ti atoms. In the twentieth O site, O is bonded in a distorted linear geometry to two equivalent Na, two Sr, and two Ti atoms. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two Na, two equivalent Sr, and two Ti atoms. In the twenty-second O site, O is bonded in a 6-coordinate geometry to two equivalent Na, two Sr, and two Ti atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to two Na, two equivalent Sr, and two Ti atoms. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to two equivalent Na, two Sr, and two Ti atoms. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to two Na, two equivalent Sr, and two Ti atoms. In the twenty-sixth O site, O is bonded in a 6-coordinate geometry to two equivalent Na, one Sr, one Nd, and two Ti atoms. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Nd, and two Ti atoms. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to one Na, one Nd, and two Ti atoms. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to two Na, two equivalent Sr, and two Ti atoms. In th