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DOE OSTI2020

Materials Data on Co2Si by Materials Project

Co2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.60 Å. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.33–2.57 Å. Si4- is bonded in a 10-coordinate geometry to ten Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnV(Co2Si)2 by Materials Project

VMn(Co2Si)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V2+ is bonded in a 8-coordinate geometry to eight Co1+ and six equivalent Si4- atoms. There are two shorter (2.44 Å) and six longer (2.45 Å) V–Co bond lengths. All V–Si bond lengths are 2.83 Å. Mn2+ is bonded in a 8-coordinate geometry to eight Co1+ and six equivalent Si4- atoms. There are two shorter (2.44 Å) and six longer (2.45 Å) Mn–Co bond lengths. All Mn–Si bond lengths are 2.82 Å. There are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a distorted body-centered cubic geometry to one V2+, three equivalent Mn2+, and four equivalent Si4- atoms. All Co–Si bond lengths are 2.45 Å. In the second Co1+ site, Co1+ is bonded in a distorted body-centered cubic geometry to three equivalent V2+, one Mn2+, and four equivalent Si4- atoms. All Co–Si bond lengths are 2.45 Å. In the third Co1+ site, Co1+ is bonded in a distorted body-centered cubic geometry to one V2+, three equivalent Mn2+, and four equivalent Si4- atoms. All Co–Mn bond lengths are 2.45 Å. All Co–Si bond lengths are 2.45 Å. Si4- is bonded in a 8-coordinate geometry to three equivalent V2+, three equivalent Mn2+, and eight Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2Si(P2O7)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗