DOI: 10.17188/1287110
title: Materials Data on Ba2Na7Ti16Bi7O48 by Materials Project

description: Na7Ba2Ti16Bi7O48 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.72 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.72 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.72 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.96 Å. In the seventh Na1+ site, Na1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.16 Å. There are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Ti–O bond distances ranging from 1.75–2.18 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.38 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ti–O bond distances ranging from 1.82–2.30 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.76–2.36 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ti–O bond distances ranging from 1.81–2.25 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.76–2.37 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.81–2.28 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.77–2.36 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.81–2.28 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.75–2.34 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–28°. There are a spread of Ti–O bond distances ranging from 1.75–2.36 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.82–2.23 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Ti–O bond distances ranging from 1.87–2.36 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ti–O bond distances ranging from 1.79–2.26 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Ti–O bond distances ranging from 1.76–2.29 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.03 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.58 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.59 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.59 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.57 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.69 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–3.13 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, two Ti4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, two Ti4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, two Ti4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two Ti4+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two Ti4+, and one Bi3+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Ba2+, two Ti4+, and one Bi3+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, two Ti4+, and one Bi3+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, and two Ti4+ atoms. In the fortieth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ti4+ atoms. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Ti4+, and one Bi3+ atom. In the forty-second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two Ti4+, and one Bi3+ atom. In the forty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, two Ti4+, and one Bi3+ atom. In the forty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Ti4+, and one Bi3+ atom. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Ti4+, and one Bi3+ atom. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Ti4+, and one Bi3+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, two Ti4+, and one Bi3+ atom. In the forty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Ti4+, and two equivalent Bi3+ atoms.