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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U2Co3Si5 by Materials Project

U2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. U3+ is bonded in a 1-coordinate geometry to ten Si+2.40- atoms. There are a spread of U–Si bond distances ranging from 2.83–3.09 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.32 Å) and two longer (2.53 Å) Co–Si bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.26–2.35 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent U3+, three Co2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.46 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent U3+, three Co2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.79 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent U3+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(CoSi)2 by Materials Project

UCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 2.99 Å. Co2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U4+, four equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCo5Si3 by Materials Project

UCo5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. U3+ is bonded to six Si4- atoms to form distorted USi6 pentagonal pyramids that share corners with six CoSi4 tetrahedra, edges with nine CoSi4 tetrahedra, and faces with two equivalent USi6 pentagonal pyramids. There are a spread of U–Si bond distances ranging from 2.92–2.94 Å. There are five inequivalent Co+1.80+ sites. In the first Co+1.80+ site, Co+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.24–2.38 Å. In the second Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent USi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent USi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.26–2.33 Å. In the third Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent USi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent USi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.32 Å. In the fourth Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent USi6 pentagonal pyramids, corners with eight CoSi4 tetrahedra, edges with three equivalent USi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.35 Å) Co–Si bond lengths. In the fifth Co+1.80+ site, Co+1.80+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.24 Å) and two longer (2.40 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent U3+, six Co+1.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.62 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent U3+ and seven Co+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent U3+ and seven Co+1.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCoSi 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 U(Co5Si)2 by Materials Project

UCo10Si2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Co and four equivalent Si atoms. There are a spread of U–Co bond distances ranging from 2.82–3.08 Å. All U–Si bond lengths are 3.15 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one U, seven Co, and two equivalent Si atoms. There are a spread of Co–Co bond distances ranging from 2.48–2.61 Å. Both Co–Si bond lengths are 2.46 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent U, eight Co, and two equivalent Si atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.66 Å. Both Co–Si bond lengths are 2.36 Å. In the third Co site, Co is bonded to two equivalent U and ten Co atoms to form CoU2Co10 cuboctahedra that share corners with four equivalent SiU2Co8Si2 cuboctahedra, corners with six equivalent CoU2Co10 cuboctahedra, edges with four equivalent SiU2Co8Si2 cuboctahedra, faces with two equivalent CoU2Co10 cuboctahedra, and faces with four equivalent SiU2Co8Si2 cuboctahedra. Both Co–Co bond lengths are 2.42 Å. Si is bonded to two equivalent U, eight Co, and two equivalent Si atoms to form distorted SiU2Co8Si2 cuboctahedra that share corners with four equivalent CoU2Co10 cuboctahedra, corners with six equivalent SiU2Co8Si2 cuboctahedra, edges with four equivalent CoU2Co10 cuboctahedra, faces with two equivalent SiU2Co8Si2 cuboctahedra, and faces with four equivalent CoU2Co10 cuboctahedra. Both Si–Si bond lengths are 2.42 Å.

36 MATERIALS SCIENCE↗