Materials Data on Ba2Co(PO4)2 by Materials Project
Ba2Co(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.20 Å. In the second Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with three equivalent CoO6 octahedra, corners with two equivalent BaO7 pentagonal bipyramids, corners with five PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–79°. There are a spread of Ba–O bond distances ranging from 2.72–2.93 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three equivalent BaO7 pentagonal bipyramids, corners with four PO4 tetrahedra, an edgeedge with one BaO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.07–2.54 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 two equivalent CoO6 octahedra and corners with four equivalent BaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–44°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one BaO7 pentagonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one BaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Co2+, and one P5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1262722
- Report Number(s):
- mp-505731
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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