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Title: Materials Data on Co2BP4H2Pb4ClO18 by Materials Project

Abstract

Co2BPb4P4H2O18Cl crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Co2+ is bonded to five O2- and one Cl1- atom to form distorted CoClO5 octahedra that share corners with two equivalent CoClO5 octahedra, a cornercorner with one BO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Co–O bond distances ranging from 2.05–2.17 Å. The Co–Cl bond length is 2.63 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CoClO5 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.41–2.68 Å. The Pb–Cl bond length is 3.17 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–3.06 Å. In the third Pb2+ site, Pb2+ is bondedmore » in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.83 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoClO5 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–58°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoClO5 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, two Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Co2+, two Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted octahedral geometry to six equivalent Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1199458
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; Co2BP4H2Pb4ClO18; B-Cl-Co-H-O-P-Pb
OSTI Identifier:
1732972
DOI:
https://doi.org/10.17188/1732972

Citation Formats

The Materials Project. Materials Data on Co2BP4H2Pb4ClO18 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732972.
The Materials Project. Materials Data on Co2BP4H2Pb4ClO18 by Materials Project. United States. doi:https://doi.org/10.17188/1732972
The Materials Project. 2019. "Materials Data on Co2BP4H2Pb4ClO18 by Materials Project". United States. doi:https://doi.org/10.17188/1732972. https://www.osti.gov/servlets/purl/1732972. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732972,
title = {Materials Data on Co2BP4H2Pb4ClO18 by Materials Project},
author = {The Materials Project},
abstractNote = {Co2BPb4P4H2O18Cl crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Co2+ is bonded to five O2- and one Cl1- atom to form distorted CoClO5 octahedra that share corners with two equivalent CoClO5 octahedra, a cornercorner with one BO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Co–O bond distances ranging from 2.05–2.17 Å. The Co–Cl bond length is 2.63 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CoClO5 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.41–2.68 Å. The Pb–Cl bond length is 3.17 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–3.06 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.83 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoClO5 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–58°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoClO5 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, two Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Co2+, two Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted octahedral geometry to six equivalent Pb2+ atoms.},
doi = {10.17188/1732972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}