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Title: Materials Data on Ba3B3Pb2ClO9 by Materials Project

Abstract

Ba3B3Pb2O9Cl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.91 Å. Both Ba–Cl bond lengths are 3.30 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 2.69–2.93 Å. In the third 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 2.74–3.21 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Pb2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.14more » Å. There are one shorter (3.16 Å) and one longer (3.35 Å) Pb–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one B3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one B3+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one B3+, and two equivalent Pb2+ atoms. Cl1- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-1195317
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba3B3Pb2ClO9; B-Ba-Cl-O-Pb
OSTI Identifier:
1685599
DOI:
https://doi.org/10.17188/1685599

Citation Formats

The Materials Project. Materials Data on Ba3B3Pb2ClO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685599.
The Materials Project. Materials Data on Ba3B3Pb2ClO9 by Materials Project. United States. doi:https://doi.org/10.17188/1685599
The Materials Project. 2020. "Materials Data on Ba3B3Pb2ClO9 by Materials Project". United States. doi:https://doi.org/10.17188/1685599. https://www.osti.gov/servlets/purl/1685599. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685599,
title = {Materials Data on Ba3B3Pb2ClO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3B3Pb2O9Cl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.91 Å. Both Ba–Cl bond lengths are 3.30 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 2.69–2.93 Å. In the third 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 2.74–3.21 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Pb2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.14 Å. There are one shorter (3.16 Å) and one longer (3.35 Å) Pb–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one B3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one B3+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one B3+, and two equivalent Pb2+ atoms. Cl1- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Pb2+ atoms.},
doi = {10.17188/1685599},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}