Materials Data on Ba4Pb3O10 by Materials Project
Ba4Pb3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first 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 2.60–3.18 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.30 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 2.60–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.28 Å. There are three inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are four shorter (2.19 Å) and two longer (2.20 Å) Pb–O bond lengths. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with five PbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Pb–O bond distances ranging from 2.18–2.20 Å. In the third Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with five PbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Pb–O bond distances ranging from 2.18–2.20 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form distorted OBa4Pb2 octahedra that share corners with fourteen OBa4Pb2 octahedra, edges with three OBa4Pb2 octahedra, and faces with six OBa5Pb octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form distorted OBa4Pb2 octahedra that share corners with fourteen OBa4Pb2 octahedra, edges with three OBa4Pb2 octahedra, and faces with six OBa5Pb octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Pb4+ atoms. In the fourth O2- site, O2- is bonded to five Ba2+ and one Pb4+ atom to form distorted OBa5Pb octahedra that share corners with sixteen OBa4Pb2 octahedra, edges with eight OBa5Pb octahedra, and faces with four OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Pb4+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form distorted OBa4Pb2 octahedra that share corners with fourteen OBa5Pb octahedra, edges with three OBa4Pb2 octahedra, and faces with six OBa5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eighth O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form distorted OBa4Pb2 octahedra that share corners with fourteen OBa5Pb octahedra, edges with three OBa4Pb2 octahedra, and faces with six OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the ninth O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the tenth O2- site, O2- is bonded to five Ba2+ and one Pb4+ atom to form distorted OBa5Pb octahedra that share corners with sixteen OBa4Pb2 octahedra, edges with eight OBa5Pb octahedra, and faces with four OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 11–55°.