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Title: Materials Data on HPb3Cl4OF by Materials Project

Abstract

H2(Pb3OCl4F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one Pb3OCl4F framework. In the Pb3OCl4F framework, there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to one O2-, five Cl1-, and two equivalent F1- atoms. The Pb–O bond length is 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 2.93–3.18 Å. There are one shorter (2.55 Å) and one longer (2.64 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to six Cl1- and one F1- atom. There are a spread of Pb–Cl bond distances ranging from 2.90–3.10 Å. The Pb–F bond length is 2.56 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to two equivalent O2-, five Cl1-, and one F1- atom. Both Pb–O bond lengths are 2.27 Å. There are a spread of Pb–Cl bond distances ranging from 3.04–3.34 Å. The Pb–F bond length is 2.57 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ and two Cl1- atoms. There are one shorter (3.47 Å) and one longer (3.50 Å)more » O–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+, one O2-, and one F1- atom. The Cl–F bond length is 3.25 Å. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb2+ and one F1- atom. The Cl–F bond length is 3.28 Å. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+, one O2-, and one F1- atom. The Cl–F bond length is 3.28 Å. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. F1- is bonded to four Pb2+ and three Cl1- atoms to form distorted edge-sharing FPb4Cl3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1212525
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; HPb3Cl4OF; Cl-F-H-O-Pb
OSTI Identifier:
1662603
DOI:
https://doi.org/10.17188/1662603

Citation Formats

The Materials Project. Materials Data on HPb3Cl4OF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662603.
The Materials Project. Materials Data on HPb3Cl4OF by Materials Project. United States. doi:https://doi.org/10.17188/1662603
The Materials Project. 2020. "Materials Data on HPb3Cl4OF by Materials Project". United States. doi:https://doi.org/10.17188/1662603. https://www.osti.gov/servlets/purl/1662603. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1662603,
title = {Materials Data on HPb3Cl4OF by Materials Project},
author = {The Materials Project},
abstractNote = {H2(Pb3OCl4F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one Pb3OCl4F framework. In the Pb3OCl4F framework, there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to one O2-, five Cl1-, and two equivalent F1- atoms. The Pb–O bond length is 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 2.93–3.18 Å. There are one shorter (2.55 Å) and one longer (2.64 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to six Cl1- and one F1- atom. There are a spread of Pb–Cl bond distances ranging from 2.90–3.10 Å. The Pb–F bond length is 2.56 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to two equivalent O2-, five Cl1-, and one F1- atom. Both Pb–O bond lengths are 2.27 Å. There are a spread of Pb–Cl bond distances ranging from 3.04–3.34 Å. The Pb–F bond length is 2.57 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ and two Cl1- atoms. There are one shorter (3.47 Å) and one longer (3.50 Å) O–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+, one O2-, and one F1- atom. The Cl–F bond length is 3.25 Å. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb2+ and one F1- atom. The Cl–F bond length is 3.28 Å. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+, one O2-, and one F1- atom. The Cl–F bond length is 3.28 Å. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. F1- is bonded to four Pb2+ and three Cl1- atoms to form distorted edge-sharing FPb4Cl3 tetrahedra.},
doi = {10.17188/1662603},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}