DOI: 10.17188/1721110
title: Materials Data on Ba2NaNb5O15 by Materials Project

description: Ba2NaNb5O15 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.97 Å. There are six 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 2.76–3.27 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 2.73–3.43 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.35 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.19 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.97 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.38 Å. There are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–42°. There are a spread of Nb–O bond distances ranging from 1.84–2.31 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–41°. There are a spread of Nb–O bond distances ranging from 1.85–2.28 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–39°. There are a spread of Nb–O bond distances ranging from 1.85–2.26 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–37°. There are a spread of Nb–O bond distances ranging from 1.85–2.27 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–42°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–36°. There are a spread of Nb–O bond distances ranging from 1.86–2.28 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–41°. There are a spread of Nb–O bond distances ranging from 1.86–2.28 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Nb–O bond distances ranging from 1.86–2.28 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–35°. There are a spread of Nb–O bond distances ranging from 1.86–2.24 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–39°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, one Ba2+, and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, one Ba2+, and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Ba2+, and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, one Ba2+, and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, one Ba2+, and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two Nb5+ atoms.