Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on Ba2Pb(SO4)3 by Materials Project

Abstract

Ba2Pb(SO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.11 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to tenmore » O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.71–3.10 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.73–3.10 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.73–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.72–3.09 Å. There are twelve inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the seventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the eighth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the tenth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the eleventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the twelfth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1228883
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; Ba2Pb(SO4)3; Ba-O-Pb-S
OSTI Identifier:
1746757
DOI:
https://doi.org/10.17188/1746757

Citation Formats

The Materials Project. Materials Data on Ba2Pb(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746757.
Copy to clipboard
The Materials Project. Materials Data on Ba2Pb(SO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1746757
Copy to clipboard
The Materials Project. 2020. "Materials Data on Ba2Pb(SO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1746757. https://www.osti.gov/servlets/purl/1746757. Pub date:Thu Apr 30 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1746757,
title = {Materials Data on Ba2Pb(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Pb(SO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.11 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.71–3.10 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.73–3.10 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.73–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.72–3.09 Å. There are twelve inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the seventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the eighth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the tenth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the eleventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the twelfth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom.},
doi = {10.17188/1746757},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1746757
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: