Materials Data on BaCo2(PO4)2 by Materials Project

Dataset · Wed Jul 18 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1720034· OSTI ID:1720034

BaCo2(PO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent CoO4 tetrahedra and corners with six equivalent PO4 tetrahedra. All Ba–O bond lengths are 2.80 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There is one shorter (1.91 Å) and three longer (1.99 Å) Co–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with four equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Co2+ and one P5+ atom.

• 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: 1720034
• Report Number(s): mp-1104244
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Co-O-P
BaCo2(PO4)2
crystal structure