Materials Data on Ba32Sb7Pb25O96 by Materials Project
Ba32Pb25Sb7O96 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.09 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one SbO6 octahedra, and faces with seven PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.13 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.09 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.12 Å. In the fifth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.12 Å. In the sixth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.11 Å. In the seventh Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.10 Å. In the eighth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.11 Å. In the ninth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one SbO6 octahedra, and faces with seven PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.13 Å. In the tenth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.11 Å. In the eleventh Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.10 Å. In the twelfth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one SbO6 octahedra, and faces with seven PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.15 Å. In the thirteenth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.12 Å. In the fourteenth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.09 Å. In the fifteenth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one SbO6 octahedra, and faces with seven PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.12 Å. In the sixteenth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.10 Å. In the seventeenth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.10 Å. In the eighteenth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.13 Å. In the nineteenth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.11 Å. In the twentieth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one SbO6 octahedra, and faces with seven PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.12 Å. In the twenty-first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.12 Å. In the twenty-second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one SbO6 octahedra, and faces with seven PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.13 Å. In the twenty-third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.10 Å. In the twenty-fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one SbO6 octahedra, and faces with seven PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.12 Å. In the twenty-fifth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.11 Å. In the twenty-sixth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.10 Å. In the twenty-seventh Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.12 Å. In the twenty-eighth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.13 Å. In the twenty-ninth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.13 Å. In the thirtieth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.10 Å. In the thirty-first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one SbO6 octahedra, and faces with seven PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.13 Å. In the thirty-second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.09 Å. There are twenty-five inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four PbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Pb–O bond distances ranging from 2.16–2.30 Å. In the second Pb site, Pb is bonded to six O 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 1–3°. There are a spread of Pb–O bond distances ranging from 2.17–2.21 Å. In the third Pb site, Pb is bonded to six O 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 0–3°. There are a spread of Pb–O bond distances ranging from 2.17–2.22 Å. In the fourth Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one SbO6 octahedra, corners with five PbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are five shorter (2.18 Å) and one longer (2.27 Å) Pb–O bond lengths. In the fifth Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one SbO6 octahedra, corners with five PbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Pb–O bond distances ranging from 2.18–2.28 Å. In the sixth Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one SbO6 octahedra, corners with five PbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Pb–O bond distances ranging from 2.18–2.27 Å. In the seventh Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share co
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1284345
- Report Number(s):
- mp-686499
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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