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All sourcesNASA NTRSDOE OSTI
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 Mn4Cr(Co2Si)5 by Materials Project

CrMn4(Co2Si)5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr2+ is bonded in a 8-coordinate geometry to eight Co1+ and six equivalent Si4- atoms. There are six shorter (2.44 Å) and two longer (2.45 Å) Cr–Co bond lengths. All Cr–Si bond lengths are 2.82 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight Co1+ and six Si4- atoms. All Mn–Co bond lengths are 2.44 Å. All Mn–Si bond lengths are 2.82 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight Co1+ and six Si4- atoms. All Mn–Co bond lengths are 2.44 Å. All Mn–Si bond lengths are 2.82 Å. There are six inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a distorted body-centered cubic geometry to one Cr2+, three equivalent Mn2+, and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the second Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the third Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four Mn2+ and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the fourth Co1+ site, Co1+ is bonded in a body-centered cubic geometry to three equivalent Cr2+, one Mn2+, and four equivalent Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the fifth Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four Mn2+ and four Si4- atoms. There are three shorter (2.44 Å) and one longer (2.45 Å) Co–Si bond lengths. In the sixth Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to three equivalent Cr2+, three equivalent Mn2+, and eight Co1+ atoms. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to six equivalent Mn2+ and eight Co1+ atoms. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to six 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↗
DOE OSTI2020

Materials Data on MgCo2Si by Materials Project

MgCo2Si is Zincblende, Sphalerite structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two magnesium molecules and two Co2Si clusters. In each Co2Si cluster, Co1+ is bonded in a single-bond geometry to one Si4- atom. The Co–Si bond length is 2.10 Å. Si4- is bonded in a linear geometry to two equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗