Materials Data on Co2BP4H2Pb4ClO18 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1732972· OSTI ID:1732972

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1732972
• Report Number(s): mp-1199458
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cl-Co-H-O-P-Pb
Co2BP4H2Pb4ClO18
crystal structure