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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd(SiNi)2 by Materials Project

GdNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Gd–Si bond lengths are 3.07 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.31 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(SiNi5)2 by Materials Project

GdNi10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Gd–Ni bond distances ranging from 2.76–3.09 Å. All Gd–Si bond lengths are 3.12 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Gd, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.36–2.91 Å. Both Ni–Si bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to one Gd, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.66 Å. Both Ni–Si bond lengths are 2.40 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Gd, eight Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.41 Å. Both Ni–Si bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to two equivalent Gd, eight Ni, and two equivalent Si atoms to form NiGd2Si2Ni8 cuboctahedra that share corners with four equivalent SiGd2Ni10 cuboctahedra, corners with ten equivalent NiGd2Si2Ni8 cuboctahedra, edges with two equivalent SiGd2Ni10 cuboctahedra, edges with four equivalent NiGd2Si2Ni8 cuboctahedra, faces with four equivalent SiGd2Ni10 cuboctahedra, and faces with six equivalent NiGd2Si2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.37 Å. Both Ni–Si bond lengths are 2.31 Å. Si is bonded to two equivalent Gd and ten Ni atoms to form SiGd2Ni10 cuboctahedra that share corners with six equivalent SiGd2Ni10 cuboctahedra, corners with eight equivalent NiGd2Si2Ni8 cuboctahedra, edges with three equivalent SiGd2Ni10 cuboctahedra, edges with four equivalent NiGd2Si2Ni8 cuboctahedra, a faceface with one SiGd2Ni10 cuboctahedra, and faces with eight equivalent NiGd2Si2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3(SiNi3)2 by Materials Project

Gd3Ni6Si2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.84 Å) and four longer (2.95 Å) Gd–Ni bond lengths. All Gd–Si bond lengths are 3.14 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Gd, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.55 Å. Both Ni–Si bond lengths are 2.43 Å. Si is bonded to six equivalent Gd and six equivalent Ni atoms to form a mixture of face and corner-sharing SiGd6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Si3Ni by Materials Project

Gd2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd is bonded to three equivalent Ni and nine Si atoms to form a mixture of edge and face-sharing GdSi9Ni3 cuboctahedra. There are two shorter (3.04 Å) and one longer (3.05 Å) Gd–Ni bond lengths. There are a spread of Gd–Si bond distances ranging from 3.04–3.14 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Si atoms. All Ni–Si bond lengths are 2.34 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Si atoms. There are two shorter (2.34 Å) and one longer (2.35 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSi2Ni by Materials Project

GdNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All Gd–Ni bond lengths are 3.04 Å. There are a spread of Gd–Si bond distances ranging from 3.00–3.07 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Gd and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.23–2.29 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Gd and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSi3Ni8 by Materials Project

GdNi8Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Gd–Si bond distances ranging from 3.13–3.32 Å. There are five inequivalent Ni+1.12+ sites. In the first Ni+1.12+ site, Ni+1.12+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.55 Å. In the second Ni+1.12+ site, Ni+1.12+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are two shorter (2.35 Å) and one longer (2.38 Å) Ni–Si bond lengths. In the third Ni+1.12+ site, Ni+1.12+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.35–2.49 Å. In the fourth Ni+1.12+ site, Ni+1.12+ is bonded in a distorted rectangular see-saw-like geometry to four Si4- atoms. There are two shorter (2.58 Å) and two longer (2.67 Å) Ni–Si bond lengths. In the fifth Ni+1.12+ site, Ni+1.12+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. There are two shorter (2.37 Å) and two longer (2.40 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Gd3+, nine Ni+1.12+, and one Si4- atom. The Si–Si bond length is 2.68 Å. In the second Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Gd3+ and ten Ni+1.12+ atoms.

36 MATERIALS SCIENCE↗