DOI: 10.17188/1287894
title: Materials Data on Ba14Ir8(PdO11)3 by Materials Project

description: Ba14Pd3Ir8O33 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twenty-two inequivalent Ba2+ sites. In the first 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 2.65–2.99 Å. In the second 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 2.72–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.15 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.10 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.12 Å. In the seventh 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 2.64–3.35 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.12 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.15 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.38 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.11 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.13 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.06 Å. In the fifteenth 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 2.67–2.95 Å. In the sixteenth 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 2.59–3.01 Å. In the seventeenth 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 2.70–2.94 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.12 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.08 Å. In the twentieth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.27 Å. In the twenty-first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. In the twenty-second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.28 Å. There are twelve inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.03–2.07 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.00–2.17 Å. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.99–2.09 Å. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.97–2.12 Å. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.99–2.13 Å. In the sixth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.97–2.12 Å. In the seventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the eighth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.99–2.16 Å. In the ninth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.96–2.12 Å. In the tenth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.00–2.14 Å. In the eleventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.95–2.15 Å. In the twelfth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.03–2.08 Å. There are five inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.16–2.48 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.10 Å) Pd–O bond lengths. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.06–2.10 Å. In the fourth Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.08–2.10 Å. In the fifth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.15–2.51 Å. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the third O2- site, O2- is bonded to four Ba2+ and one Ir4+ atom to form distorted OBa4Ir square pyramids that share corners with five OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, faces with two OBa4Ir2 octahedra, and a faceface with one OBa4Ir square pyramid. The corner-sharing octahedra tilt angles range from 6–59°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir4+, and one Pd2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ir4+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twelfth O2- site, O2- is bonded to four Ba2+ and one Ir4+ atom to form a mixture of distorted corner, edge, and face-sharing OBa4Ir square pyramids. The corner-sharing octahedra tilt angles range from 8–58°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the sixteenth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with three OBa4Ir2 octahedra, faces with two OBa4Ir2 octahedra, and a faceface with one OBa4Ir square pyramid. The corner-sharing octahedra tilt angles range from 28–55°. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with three OBa4Ir2 octahedra, a cornercorner with one OBa4Ir square pyramid, and faces with two OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with two OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, faces with two OBa4Ir2 octahedra, and a faceface with one OBa4Ir square pyramid. The corner-sharing octahedra tilt angles range from 36–42°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ir4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twenty-fifth O2- site, O2- is bonded to four Ba2+ and two equivalent Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with four OBa4Ir2 octahedra, corners with two equivalent OBa4Ir square pyramids, and edges with two equivalent OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the thirtieth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with three OBa4Ir2 octahedra, corners with two equivalent OBa4Ir square pyramids, an edgeedge with one OBa4Ir2 octahedra, and a faceface with one OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 33–58°. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the thirty-second O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. In the thirty-third O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with two OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, an edgeedge with one OBa4Ir square pyramid, faces with two OBa4Ir2 octahedra, and a faceface with one OBa4Ir square pyramid. The corner-sharing octahedra tilt angles range from 28–57°. In the thirty-fourth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share c