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DOE OSTI2020

Materials Data on ErSi2Ni by Materials Project

ErNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Ni and ten Si atoms. All Er–Ni bond lengths are 3.02 Å. There are a spread of Er–Si bond distances ranging from 2.99–3.11 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Er and five Si atoms. There are one shorter (2.25 Å) and four longer (2.32 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four equivalent Er, four equivalent Ni, and four equivalent Si atoms. All Si–Si bond lengths are 2.79 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(SiNi5)2 by Materials Project

ErNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Er–Ni bond distances ranging from 2.87–3.06 Å. All Er–Si bond lengths are 3.16 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Er, eight Ni, and two equivalent Si atoms to form NiEr2Si2Ni8 cuboctahedra that share corners with six equivalent SiEr2Ni10 cuboctahedra, corners with twelve NiEr2Si2Ni8 cuboctahedra, edges with four equivalent NiEr2Si2Ni8 cuboctahedra, edges with four equivalent SiEr2Ni10 cuboctahedra, faces with two equivalent SiEr2Ni10 cuboctahedra, and faces with twelve NiEr2Si2Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded to two equivalent Er, eight Ni, and two equivalent Si atoms to form distorted NiEr2Si2Ni8 cuboctahedra that share corners with four equivalent SiEr2Ni10 cuboctahedra, corners with fourteen NiEr2Si2Ni8 cuboctahedra, edges with two equivalent SiEr2Ni10 cuboctahedra, edges with five NiEr2Si2Ni8 cuboctahedra, faces with four equivalent SiEr2Ni10 cuboctahedra, and faces with eleven NiEr2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.60 Å. Both Ni–Si bond lengths are 2.31 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to one Er, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.97 Å. Both Ni–Si bond lengths are 2.51 Å. Si is bonded to two equivalent Er and ten Ni atoms to form distorted SiEr2Ni10 cuboctahedra that share corners with four equivalent SiEr2Ni10 cuboctahedra, corners with fourteen NiEr2Si2Ni8 cuboctahedra, edges with eight NiEr2Si2Ni8 cuboctahedra, faces with four equivalent SiEr2Ni10 cuboctahedra, and faces with ten NiEr2Si2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(SiNi)2 by Materials Project

ErNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Er–Si bond lengths are 3.03 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 2.30 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Er3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Si3Ni by Materials Project

Er3NiSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.89–3.21 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.90–3.05 Å. In the third Er3+ site, Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with four equivalent ErSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Er–Si bond distances ranging from 2.88–3.03 Å. Ni3+ is bonded to four Si4- atoms to form NiSi4 trigonal pyramids that share corners with two equivalent ErSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.38–2.53 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.62 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+, one Ni3+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+ and two Si4- atoms. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4SiNi3 by Materials Project

Er4Ni3Si crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to six Ni and one Si atom. There are four shorter (2.88 Å) and two longer (2.89 Å) Er–Ni bond lengths. The Er–Si bond length is 3.03 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to five Ni and two equivalent Si atoms. There are four shorter (2.90 Å) and one longer (2.95 Å) Er–Ni bond lengths. Both Er–Si bond lengths are 2.91 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to three Ni and four equivalent Si atoms. There are two shorter (2.91 Å) and one longer (2.96 Å) Er–Ni bond lengths. All Er–Si bond lengths are 2.90 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.88–2.99 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.47 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms. In the third Ni site, Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Si atoms. Both Ni–Si bond lengths are 2.45 Å. Si is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Si5Ni3 by Materials Project

Er2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Er3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Er–Si bond distances ranging from 2.85–3.12 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.35 Å) and two longer (2.61 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.26–2.32 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Er3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.46 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Er3+, three Ni2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Si3Ni by Materials Project

Er2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Er is bonded to three equivalent Ni and nine Si atoms to form a mixture of edge and face-sharing ErSi9Ni3 cuboctahedra. There are one shorter (2.97 Å) and two longer (2.99 Å) Er–Ni bond lengths. There are a spread of Er–Si bond distances ranging from 2.97–3.09 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) Ni–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms. There are one shorter (2.28 Å) and two longer (2.32 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSiNi3 by Materials Project

ErNi3Si crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to twelve Ni and four equivalent Si atoms. There are a spread of Er–Ni bond distances ranging from 2.83–3.22 Å. All Er–Si bond lengths are 2.99 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Er, six Ni, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing NiEr4Si2Ni6 cuboctahedra. There are two shorter (2.43 Å) and four longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.28 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Ni, and one Si atom. The Ni–Si bond length is 2.24 Å. Si is bonded in a 9-coordinate geometry to four equivalent Er and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSiNi by Materials Project

ErNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to six equivalent Si4- atoms to form distorted ErSi6 octahedra that share corners with twelve equivalent ErSi6 octahedra, corners with nine equivalent NiSi4 trigonal pyramids, edges with six equivalent ErSi6 octahedra, edges with three equivalent NiSi4 trigonal pyramids, faces with two equivalent ErSi6 octahedra, and faces with three equivalent NiSi4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Er–Si bond distances ranging from 2.87–3.04 Å. Ni1+ is bonded to four equivalent Si4- atoms to form NiSi4 trigonal pyramids that share corners with nine equivalent ErSi6 octahedra, corners with eight equivalent NiSi4 trigonal pyramids, edges with three equivalent ErSi6 octahedra, edges with two equivalent NiSi4 trigonal pyramids, and faces with three equivalent ErSi6 octahedra. The corner-sharing octahedra tilt angles range from 4–66°. There are a spread of Ni–Si bond distances ranging from 2.39–2.54 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Er3+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗