DOI: 10.17188/1283391
title: Materials Data on Na3Sr7Ti7Nb3O30 by Materials Project

description: Na3Sr7Ti7Nb3O30 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with three NaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.87 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with three NaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.88 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share a cornercorner with one NaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.85 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.83–2.85 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share a cornercorner with one NaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.81–2.85 Å. In the sixth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with two NaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.85 Å. There are fourteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six SrO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.83 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six SrO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with two NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.82 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six SrO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.83 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two NaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.82 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six SrO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with two NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.82 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.82 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two NaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.82 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two NaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.82 Å. In the ninth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.81 Å. In the tenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two NaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.82 Å. In the eleventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three NaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.81 Å. In the twelfth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two NaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.82 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three NaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.83 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two NaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.81 Å. There are fourteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra, corners with four TiO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra, corners with four TiO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra, corners with four TiO6 octahedra, faces with two NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra, corners with four TiO6 octahedra, faces with two NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra, corners with four TiO6 octahedra, faces with two NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra, corners with four TiO6 octahedra, faces with two NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra, corners with four TiO6 octahedra, faces with two NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra, corners with four TiO6 octahed