Materials Data on Ca5Co3(SiO4)4 by Materials Project
Ca5Co3(SiO4)4 is Ilmenite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Ca–O bond distances ranging from 2.31–2.36 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with four CoO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CoO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are a spread of Ca–O bond distances ranging from 2.32–2.49 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 2.16–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four CaO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Co–O bond distances ranging from 2.11–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Co–O bond distances ranging from 2.12–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with five CaO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CoO6 octahedra, corners with four CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Co2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Co2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Co2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Co2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+, one Co2+, and one Si4+ 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:
- 1757287
- Report Number(s):
- mp-1227139
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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