U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4Bi(PbO4)3 by Materials Project
Abstract
Ba4Bi(PbO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are 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 four equivalent PbO6 octahedra, and faces with four equivalent BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.17 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, and faces with eight PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.08–3.15 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five PbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Pb–O bond distances ranging from 2.17–2.23 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra thatmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228189
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ba4Bi(PbO4)3; Ba-Bi-O-Pb
- OSTI Identifier:
- 1674744
- DOI:
- https://doi.org/10.17188/1674744
Citation Formats
The Materials Project. Materials Data on Ba4Bi(PbO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1674744.
The Materials Project. Materials Data on Ba4Bi(PbO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1674744
The Materials Project. 2020.
"Materials Data on Ba4Bi(PbO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1674744. https://www.osti.gov/servlets/purl/1674744. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1674744,
title = {Materials Data on Ba4Bi(PbO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Bi(PbO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are 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 four equivalent PbO6 octahedra, and faces with four equivalent BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.17 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, and faces with eight PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.08–3.15 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five PbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Pb–O bond distances ranging from 2.17–2.23 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 equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.18 Å) and two longer (2.20 Å) Pb–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent BiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.18 Å) Bi–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four Ba and two equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded to four equivalent Ba and two equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the third O site, O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Bi atoms. In the fourth O site, O is bonded to four equivalent Ba, one Pb, and one Bi atom to form distorted OBa4BiPb octahedra that share corners with fourteen OBa4BiPb octahedra, edges with four equivalent OBa4BiPb octahedra, and faces with four equivalent OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the fifth O site, O is bonded to four equivalent Ba and two Pb atoms to form distorted OBa4Pb2 octahedra that share corners with twenty-two OBa4BiPb octahedra, edges with four equivalent OBa4Pb2 octahedra, and faces with eight OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.},
doi = {10.17188/1674744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}