DOI: 10.17188/1284832
title: Materials Data on Na3SrTiNb3O12 by Materials Project

description: Na3SrTiNb3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.59–3.02 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.65–3.07 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.54–3.02 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–16°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–15°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom.