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DOE OSTI2020

Materials Data on NdSi2Ni by Materials Project

NdNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All Nd–Ni bond lengths are 3.15 Å. There are a spread of Nd–Si bond distances ranging from 3.10–3.18 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Nd and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.31–2.36 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(SiNi)2 by Materials Project

NdNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.12 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.33 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSi2Ni9 by Materials Project

NdNi9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 3.04–3.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Nd, eight equivalent Ni, and four equivalent Si atoms. All Ni–Ni bond lengths are 2.61 Å. All Ni–Si bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to two equivalent Nd, eight Ni, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing NiNd2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.58 Å. There are one shorter (2.33 Å) and one longer (2.38 Å) Ni–Si bond lengths. Si is bonded in a 12-coordinate geometry to ten Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(SiNi3)2 by Materials Project

Nd3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.87 Å) and four longer (2.98 Å) Nd–Ni bond lengths. All Nd–Si bond lengths are 3.17 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Nd, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.58 Å. Both Ni–Si bond lengths are 2.45 Å. Si is bonded to six equivalent Nd and six equivalent Ni atoms to form a mixture of face and corner-sharing SiNd6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Si4Ni7 by Materials Project

Nd6Ni7Si4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to seven Ni and four Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.84–3.46 Å. There are a spread of Nd–Si bond distances ranging from 3.08–3.32 Å. In the second Nd site, Nd is bonded to eight Ni and four equivalent Si atoms to form a mixture of distorted face and edge-sharing NdSi4Ni8 cuboctahedra. There are a spread of Nd–Ni bond distances ranging from 2.97–3.39 Å. There are two shorter (3.25 Å) and two longer (3.28 Å) Nd–Si bond lengths. In the third Nd site, Nd is bonded in a 9-coordinate geometry to five Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.82–3.52 Å. There are two shorter (3.14 Å) and two longer (3.17 Å) Nd–Si bond lengths. In the fourth Nd site, Nd is bonded in a 7-coordinate geometry to six Ni and four Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.85–3.43 Å. There are a spread of Nd–Si bond distances ranging from 3.08–3.42 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Nd and two equivalent Si atoms. Both Ni–Si bond lengths are 2.64 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Nd, one Ni, and three Si atoms. The Ni–Ni bond length is 2.70 Å. There are a spread of Ni–Si bond distances ranging from 2.31–2.38 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Nd, two equivalent Ni, and one Si atom. There are one shorter (2.52 Å) and one longer (2.59 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.44 Å. In the fourth Ni site, Ni is bonded in a 7-coordinate geometry to four Nd, one Ni, and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.33–2.40 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Nd and four Ni atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Nd and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSiNi by Materials Project

NdNiSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing NdSi6 pentagonal pyramids. There are four shorter (3.11 Å) and two longer (3.12 Å) Nd–Si bond lengths. Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Nd3+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Si3Ni by Materials Project

Nd2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to three equivalent Ni and nine Si atoms to form a mixture of edge and face-sharing NdSi9Ni3 cuboctahedra. All Nd–Ni bond lengths are 3.10 Å. There are three shorter (3.10 Å) and six longer (3.21 Å) Nd–Si bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Ni–Si bond lengths are 2.35 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Si–Si bond lengths are 2.35 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Si3Ni2 by Materials Project

Nd6Ni2Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Nd–Ni bond lengths are 2.97 Å. There are two shorter (3.10 Å) and one longer (3.14 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (2.97 Å) and one longer (3.01 Å) Nd–Ni bond lengths. Both Nd–Si bond lengths are 3.14 Å. In the third Nd site, Nd is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (2.95 Å) and one longer (3.06 Å) Nd–Ni bond lengths. Both Nd–Si bond lengths are 3.14 Å. In the fourth Nd site, Nd is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (2.97 Å) and two longer (3.09 Å) Nd–Ni bond lengths. The Nd–Si bond length is 3.12 Å. In the fifth Nd site, Nd is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (2.98 Å) and two longer (3.06 Å) Nd–Ni bond lengths. The Nd–Si bond length is 3.13 Å. In the sixth Nd site, Nd is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Nd–Ni bond lengths are 2.97 Å. All Nd–Si bond lengths are 3.11 Å. In the seventh Nd site, Nd is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Nd–Si bond distances ranging from 3.05–3.21 Å. In the eighth Nd site, Nd is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Nd–Ni bond length is 3.14 Å. There are a spread of Nd–Si bond distances ranging from 3.08–3.25 Å. In the ninth Nd site, Nd is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Nd–Ni bond length is 3.10 Å. There are a spread of Nd–Si bond distances ranging from 3.08–3.24 Å. In the tenth Nd site, Nd is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Nd–Ni bond lengths are 3.30 Å. There are three shorter (3.09 Å) and two longer (3.16 Å) Nd–Si bond lengths. In the eleventh Nd site, Nd is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Nd–Ni bond lengths are 3.19 Å. There are a spread of Nd–Si bond distances ranging from 3.09–3.26 Å. In the twelfth Nd site, Nd is bonded in a 7-coordinate geometry to four Ni and three Si atoms. There are two shorter (3.10 Å) and two longer (3.27 Å) Nd–Ni bond lengths. There are two shorter (3.02 Å) and one longer (3.18 Å) Nd–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to six Nd and two equivalent Ni atoms. There are one shorter (2.24 Å) and one longer (2.26 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Ni–Si bond length is 2.42 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Ni–Si bond length is 2.43 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Nd and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.44 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Nd, two Ni, and one Si atom. The Si–Si bond length is 2.51 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Si4Ni29 by Materials Project

Nd3Ni29Si4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.89–3.17 Å. All Nd–Si bond lengths are 3.18 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.80–3.21 Å. All Nd–Si bond lengths are 3.12 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Nd, seven Ni, and one Si atom. There are a spread of Ni–Ni bond distances ranging from 2.44–2.52 Å. The Ni–Si bond length is 2.32 Å. In the second Ni site, Ni is bonded to one Nd, nine Ni, and two equivalent Si atoms to form NiNdSi2Ni9 cuboctahedra that share corners with three NiNdSi2Ni9 cuboctahedra, corners with four equivalent SiNd3Ni9 cuboctahedra, faces with two equivalent SiNd3Ni9 cuboctahedra, and faces with eight NiNdSi2Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.57 Å. Both Ni–Si bond lengths are 2.54 Å. In the third Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share faces with four equivalent NiNdSi2Ni9 cuboctahedra and faces with four equivalent SiNd3Ni9 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.49 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a distorted q6 geometry to one Nd, nine Ni, and one Si atom. There are a spread of Ni–Ni bond distances ranging from 2.44–2.48 Å. The Ni–Si bond length is 2.47 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to one Nd and nine Ni atoms. There are two shorter (2.39 Å) and two longer (2.43 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to three Nd, six Ni, and three equivalent Si atoms to form distorted NiNd3Si3Ni6 cuboctahedra that share corners with six equivalent SiNd3Ni9 cuboctahedra, corners with eight NiNdSi2Ni9 cuboctahedra, faces with four equivalent SiNd3Ni9 cuboctahedra, and faces with seven NiNdSi2Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.58 Å. There are one shorter (2.42 Å) and two longer (2.45 Å) Ni–Si bond lengths. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to two Nd, seven Ni, and one Si atom. There are one shorter (2.42 Å) and one longer (2.43 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.29 Å. Si is bonded to three Nd and nine Ni atoms to form distorted SiNd3Ni9 cuboctahedra that share corners with four equivalent SiNd3Ni9 cuboctahedra, corners with ten NiNdSi2Ni9 cuboctahedra, edges with two equivalent SiNd3Ni9 cuboctahedra, faces with three equivalent SiNd3Ni9 cuboctahedra, and faces with seven NiNdSi2Ni9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Si5Ni3 by Materials Project

Nd2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Nd–Si bond distances ranging from 2.95–3.15 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 (2.40 Å) and two longer (2.65 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 one shorter (2.34 Å) and four longer (2.36 Å) Ni–Si bond lengths. 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 Nd3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Nd3+, three Ni2+, and two equivalent Si+2.40- atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSiNi4 by Materials Project

NdNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.87–3.16 Å. All Nd–Si bond lengths are 3.27 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd, five Ni, and two equivalent Si atoms. There are four shorter (2.50 Å) and one longer (2.61 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.38 Å. In the second Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent Si atoms to form NiNd4Si2Ni6 cuboctahedra that share corners with four equivalent SiNd4Ni8 cuboctahedra, corners with twelve equivalent NiNd4Si2Ni6 cuboctahedra, edges with four equivalent SiNd4Ni8 cuboctahedra, edges with six equivalent NiNd4Si2Ni6 cuboctahedra, faces with four equivalent SiNd4Ni8 cuboctahedra, and faces with six equivalent NiNd4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.60 Å. Both Ni–Si bond lengths are 2.46 Å. Si is bonded to four equivalent Nd and eight Ni atoms to form distorted SiNd4Ni8 cuboctahedra that share corners with eight equivalent NiNd4Si2Ni6 cuboctahedra, corners with eight equivalent SiNd4Ni8 cuboctahedra, edges with two equivalent SiNd4Ni8 cuboctahedra, edges with eight equivalent NiNd4Si2Ni6 cuboctahedra, faces with two equivalent SiNd4Ni8 cuboctahedra, and faces with eight equivalent NiNd4Si2Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Si3Ni by Materials Project

Nd3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.06–3.22 Å. In the second Nd3+ site, Nd3+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing NdSi5 trigonal bipyramids. There are four shorter (3.07 Å) and one longer (3.19 Å) Nd–Si bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.15–3.34 Å. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.27 Å) and two longer (2.37 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Nd3+ and two equivalent Ni3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Nd3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.49 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nd3+, one Ni3+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd15Si7Ni2 by Materials Project

Nd15Ni2Si7 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are eleven inequivalent Nd sites. In the first Nd site, Nd is bonded to two Ni and four Si atoms to form distorted NdSi4Ni2 octahedra that share corners with four equivalent NdSi4Ni2 octahedra, corners with twelve NdSi4Ni trigonal bipyramids, and faces with four NdSi4Ni trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–56°. There are one shorter (3.07 Å) and one longer (3.09 Å) Nd–Ni bond lengths. There are a spread of Nd–Si bond distances ranging from 3.13–3.47 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Nd–Ni bond length is 3.03 Å. There are a spread of Nd–Si bond distances ranging from 3.14–3.50 Å. In the third Nd site, Nd is bonded to one Ni and four Si atoms to form distorted NdSi4Ni trigonal bipyramids that share corners with two equivalent NdSi4Ni2 octahedra, corners with eight NdSi4Ni trigonal bipyramids, edges with seven NdSi5 trigonal bipyramids, and a faceface with one NdSi4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. The Nd–Ni bond length is 3.20 Å. There are two shorter (3.10 Å) and two longer (3.19 Å) Nd–Si bond lengths. In the fourth Nd site, Nd is bonded to one Ni and four Si atoms to form distorted NdSi4Ni trigonal bipyramids that share corners with two equivalent NdSi4Ni2 octahedra, corners with eight NdSi4Ni trigonal bipyramids, edges with three NdSi5 trigonal bipyramids, faces with two equivalent NdSi4Ni2 octahedra, and a faceface with one NdSi4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. The Nd–Ni bond length is 3.06 Å. There are two shorter (3.09 Å) and two longer (3.18 Å) Nd–Si bond lengths. In the fifth Nd site, Nd is bonded to one Ni and four Si atoms to form distorted NdSi4Ni trigonal bipyramids that share corners with twelve NdSi4Ni trigonal bipyramids, edges with seven NdSi5 trigonal bipyramids, and a faceface with one NdSi4Ni trigonal bipyramid. The Nd–Ni bond length is 3.17 Å. There are two shorter (3.09 Å) and two longer (3.19 Å) Nd–Si bond lengths. In the sixth Nd site, Nd is bonded to five Si atoms to form distorted NdSi5 trigonal bipyramids that share corners with two equivalent NdSi4Ni2 octahedra, corners with eight NdSi4Ni trigonal bipyramids, edges with seven NdSi4Ni trigonal bipyramids, and a faceface with one NdSi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Nd–Si bond distances ranging from 3.08–3.20 Å. In the seventh Nd site, Nd is bonded to one Ni and four Si atoms to form distorted NdSi4Ni trigonal bipyramids that share corners with two equivalent NdSi4Ni2 octahedra, corners with eight NdSi4Ni trigonal bipyramids, edges with three NdSi4Ni trigonal bipyramids, faces with two equivalent NdSi4Ni2 octahedra, and a faceface with one NdSi4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. The Nd–Ni bond length is 3.05 Å. There are two shorter (3.08 Å) and two longer (3.19 Å) Nd–Si bond lengths. In the eighth Nd site, Nd is bonded to five Si atoms to form distorted NdSi5 trigonal bipyramids that share corners with twelve NdSi4Ni trigonal bipyramids, edges with seven NdSi4Ni trigonal bipyramids, and a faceface with one NdSi5 trigonal bipyramid. There are three shorter (3.07 Å) and two longer (3.19 Å) Nd–Si bond lengths. In the ninth Nd site, Nd is bonded to one Ni and four Si atoms to form distorted NdSi4Ni trigonal bipyramids that share corners with two equivalent NdSi4Ni2 octahedra, corners with ten NdSi4Ni trigonal bipyramids, edges with six NdSi4Ni trigonal bipyramids, and a faceface with one NdSi4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. The Nd–Ni bond length is 3.05 Å. There are a spread of Nd–Si bond distances ranging from 3.07–3.25 Å. In the tenth Nd site, Nd is bonded in a 5-coordinate geometry to two Ni and three Si atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Nd–Ni bond lengths. There are a spread of Nd–Si bond distances ranging from 3.07–3.31 Å. In the eleventh Nd site, Nd is bonded to one Ni and four Si atoms to form a mixture of distorted face, edge, and corner-sharing NdSi4Ni trigonal bipyramids. The Nd–Ni bond length is 3.02 Å. There are a spread of Nd–Si bond distances ranging from 3.06–3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Ni–Si bond length is 2.49 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Nd and one Ni atom. The Ni–Ni bond length is 2.67 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight Nd and one Ni atom. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to ten Nd atoms. In the fourth Si site, Si is bonded in a 10-coordinate geometry to ten Nd atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Ni atom.

36 MATERIALS SCIENCE↗