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Title: Materials Data on Ba4Pb3O10 by Materials Project

Abstract

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 BaO12more » 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°.« less

Authors:
Publication Date:
Other Number(s):
mp-752906
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; Ba4Pb3O10; Ba-O-Pb
OSTI Identifier:
1288843
DOI:
https://doi.org/10.17188/1288843

Citation Formats

The Materials Project. Materials Data on Ba4Pb3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288843.
The Materials Project. Materials Data on Ba4Pb3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1288843
The Materials Project. 2020. "Materials Data on Ba4Pb3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1288843. https://www.osti.gov/servlets/purl/1288843. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288843,
title = {Materials Data on Ba4Pb3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {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°.},
doi = {10.17188/1288843},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}