Materials Data on Co2PClO4 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1278102· OSTI ID:1278102

Co2PO4Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted CoCl2O4 octahedra that share corners with four CoCl2O4 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two CoCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 7–78°. There are a spread of Co–O bond distances ranging from 1.95–2.26 Å. There are one shorter (2.43 Å) and one longer (2.58 Å) Co–Cl bond lengths. In the second Co2+ site, Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted CoCl2O4 octahedra that share corners with two equivalent CoCl2O4 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CoCl2O4 octahedra, and faces with two equivalent CoCl2O4 octahedra. The corner-sharing octahedral tilt angles are 70°. There are two shorter (2.08 Å) and two longer (2.21 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.45 Å. In the third Co2+ site, Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted CoCl2O4 octahedra that share corners with two equivalent CoCl2O4 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CoCl2O4 octahedra, and faces with two equivalent CoCl2O4 octahedra. The corner-sharing octahedral tilt angles are 78°. There are two shorter (2.03 Å) and two longer (2.16 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.54 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight CoCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. Cl1- is bonded in a 4-coordinate geometry to four Co2+ 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: 1278102
• Report Number(s): mp-622183
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Co-O-P
Co2PClO4
crystal structure