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DOE OSTI2020

Materials Data on Lu(CrSi)2 by Materials Project

Lu(CrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Lu–Si bond lengths are 2.95 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Lu3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np(CrSi)2 by Materials Project

Np(CrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Np–Si bond lengths are 3.01 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Np3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(CrSi)2 by Materials Project

Y(CrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 2.99 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(CrSi)2 by Materials Project

U(CrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.02 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(CrSi)2 by Materials Project

Sm(CrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Sm–Si bond lengths are 3.04 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sm3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(CrSi)2 by Materials Project

Yb(CrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Yb–Si bond lengths are 2.98 Å. Cr3+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Cr3+, and one Si4- atom. The Si–Si bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrSi by Materials Project

CrSi is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cr4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.32–2.56 Å. Si4- is bonded in a 7-coordinate geometry to seven equivalent Cr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrSi(Ag3O4)2 by Materials Project

CrSi(Ag3O4)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cr6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.68 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.52 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.44 Å) and two longer (2.46 Å) Ag–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ag1+ and one Si4+ atom to form distorted corner-sharing OSiAg3 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2(CrSi)3 by Materials Project

Nb2(CrSi)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to five Si4- atoms to form NbSi5 trigonal bipyramids that share corners with two equivalent NbSi5 trigonal bipyramids, corners with six equivalent CrSi5 trigonal bipyramids, and edges with six NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.62–2.74 Å. In the second Nb2+ site, Nb2+ is bonded to five Si4- atoms to form distorted NbSi5 trigonal bipyramids that share corners with eight NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 trigonal bipyramids, and edges with four equivalent CrSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.54–2.72 Å. In the third Nb2+ site, Nb2+ is bonded to five Si4- atoms to form NbSi5 trigonal bipyramids that share corners with eight NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 trigonal bipyramids, and edges with four equivalent CrSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.58–2.71 Å. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded in a 8-coordinate geometry to two equivalent Cr+2.67+ and six Si4- atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) Cr–Cr bond lengths. There are a spread of Cr–Si bond distances ranging from 2.48–2.54 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to five Si4- atoms to form distorted CrSi5 trigonal bipyramids that share corners with three equivalent NbSi5 trigonal bipyramids, corners with five equivalent CrSi5 trigonal bipyramids, and edges with six NbSi5 trigonal bipyramids. There are a spread of Cr–Si bond distances ranging from 2.47–2.68 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three Nb2+ and six Cr+2.67+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Nb2+ and six Cr+2.67+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to three Nb2+ and six Cr+2.67+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Nb2+ and four equivalent Cr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YU(CrSi)4 by Materials Project

UY(CrSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 2.99 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.01 Å. Cr+2.50+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing CrSi4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.41 Å) Cr–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.37 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2(CrSi)3 by Materials Project

V2(CrSi)3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. V2+ is bonded in a 7-coordinate geometry to one Cr+2.67+ and six Si4- atoms. The V–Cr bond length is 2.55 Å. There are a spread of V–Si bond distances ranging from 2.44–2.65 Å. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded in a 7-coordinate geometry to one V2+ and six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.42–2.66 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr+2.67+ and four equivalent Si4- atoms. Both Cr–Cr bond lengths are 2.33 Å. All Cr–Si bond lengths are 2.44 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent V2+, four equivalent Cr+2.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.33 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent V2+ and six Cr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Vacancies and spin-phonon coupling in CrSi 0.8 Ge 0.1 Te 3

We report temperature-dependent Raman scattering and magnetization studies of van der Waals ferromagnetic compound CrSi 0.8 Ge 0.1 Te 3 . Magnetic susceptibility measurements revealed dominant ferromagnetic interactions below T C which shift to the lower values due to the presence of vacancies. A Raman active mode, additional to the ones predicted by symmetry in the parent compounds, has been observed. This A g symmetry mode most likely emerges as a consequence of the atomic vacancies on Si/Ge site. Presence of the strong spin–phonon coupling at temperature around 210 K is indicated by deviations from conventional phonon self-energy temperature dependence of all analysed modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Er(CrSi)2 by Materials Project

ErCr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Er–Si bond lengths are 2.97 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Er3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu(CrSi)2 by Materials Project

PuCr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Pu–Si bond lengths are 2.87 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pu3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(CrSi)2 by Materials Project

DyCr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Dy–Si bond lengths are 2.99 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al13(CrSi)4 by Materials Project

Al13Cr4Si4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded in a 3-coordinate geometry to six Al and three equivalent Si atoms. There are three shorter (2.46 Å) and three longer (2.76 Å) Cr–Al bond lengths. All Cr–Si bond lengths are 2.39 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four equivalent Si atoms. All Al–Si bond lengths are 2.41 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr, eight Al, and two equivalent Si atoms. There are four shorter (2.88 Å) and four longer (2.94 Å) Al–Al bond lengths. Both Al–Si bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr, eight Al, and two equivalent Si atoms. All Al–Al bond lengths are 2.94 Å. Both Al–Si bond lengths are 2.78 Å. Si is bonded in a 10-coordinate geometry to three equivalent Cr and seven Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(CrSi)2 by Materials Project

HoCr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 2.98 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.45 Å.

36 MATERIALS SCIENCE↗