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Title: Materials Data on H14Pb6C8O13 by Materials Project

Abstract

(Pb3(CO3)2)2(CH3)4H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of eight methane molecules; two water molecules; and one Pb3(CO3)2 sheet oriented in the (0, 0, 1) direction. In the Pb3(CO3)2 sheet, there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.44 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–3.16 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.42 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.24 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.72 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There aremore » a spread of Pb–O bond distances ranging from 2.25–2.41 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Pb2+ and one C atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one C atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one C atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197902
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; H14Pb6C8O13; C-H-O-Pb
OSTI Identifier:
1732319
DOI:
https://doi.org/10.17188/1732319

Citation Formats

The Materials Project. Materials Data on H14Pb6C8O13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732319.
The Materials Project. Materials Data on H14Pb6C8O13 by Materials Project. United States. doi:https://doi.org/10.17188/1732319
The Materials Project. 2019. "Materials Data on H14Pb6C8O13 by Materials Project". United States. doi:https://doi.org/10.17188/1732319. https://www.osti.gov/servlets/purl/1732319. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732319,
title = {Materials Data on H14Pb6C8O13 by Materials Project},
author = {The Materials Project},
abstractNote = {(Pb3(CO3)2)2(CH3)4H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of eight methane molecules; two water molecules; and one Pb3(CO3)2 sheet oriented in the (0, 0, 1) direction. In the Pb3(CO3)2 sheet, there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.44 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–3.16 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.42 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.24 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.72 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.41 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Pb2+ and one C atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one C atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one C atom.},
doi = {10.17188/1732319},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}