Materials Data on Ba5NbIr4O15 by Materials Project

Abstract

Ba5NbIr4O15 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NbO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with five IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NbO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with two NbO6 octahedra, and faces with five IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with two NbO6 octahedra, and faces with five IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.92–3.07 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.93–3.07 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven IrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ba–O bond distances ranging from 2.93–3.03 Å. In the ninth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.92–3.08 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.92–3.08 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–O bond lengths are 2.02 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–O bond lengths are 2.02 Å. There are nine inequivalent Ir+3.75+ sites. In the first Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.05 Å) and four longer (2.06 Å) Ir–O bond lengths. In the second Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one IrO6 octahedra, corners with two NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the third Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one IrO6 octahedra, corners with two NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the fourth Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.05 Å) and three longer (2.06 Å) Ir–O bond lengths. In the fifth Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one IrO6 octahedra, corners with two equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the sixth Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two IrO6 octahedra. All Ir–O bond lengths are 2.06 Å. In the seventh Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two equivalent IrO6 octahedra. All Ir–O bond lengths are 2.06 Å. In the eighth Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two IrO6 octahedra. All Ir–O bond lengths are 2.06 Å. In the ninth Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ir–O bond lengths. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir+3.75+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir+3.75+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir+3.75+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom.