Materials Data on CaCo3(P2O7)2 by Materials Project
CaCo3(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.72 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.20 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.17 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 four CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.
- 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:
- 1262345
- Report Number(s):
- mp-505175
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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