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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd(NiSn)2 by Materials Project

Nd(NiSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight Ni and eight Sn atoms. There are four shorter (3.31 Å) and four longer (3.43 Å) Nd–Ni bond lengths. There are four shorter (3.37 Å) and four longer (3.44 Å) Nd–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Nd and five Sn atoms. There are one shorter (2.51 Å) and four longer (2.58 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.57 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Nd and five Ni atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNiSn by Materials Project

NdNiSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Sn atoms. There are a spread of Nd–Ni bond distances ranging from 3.07–3.45 Å. There are a spread of Nd–Sn bond distances ranging from 3.20–3.31 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.65–2.83 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd12Ni6Sn by Materials Project

Nd12Ni6Sn crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd is bonded in a 3-coordinate geometry to four equivalent Ni and one Sn atom. There are a spread of Nd–Ni bond distances ranging from 2.75–3.67 Å. The Nd–Sn bond length is 3.61 Å. Ni is bonded in a 2-coordinate geometry to eight equivalent Nd and one Ni atom. The Ni–Ni bond length is 2.46 Å. Sn is bonded in a cuboctahedral geometry to twelve equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(NiSn)2 by Materials Project

Nd(NiSn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Sn atoms. All Nd–Ni bond lengths are 3.43 Å. All Nd–Sn bond lengths are 3.43 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.52 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Ni2Sn by Materials Project

Nd2Ni2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are four shorter (3.03 Å) and two longer (3.04 Å) Nd–Ni bond lengths. There are two shorter (3.32 Å) and two longer (3.39 Å) Nd–Sn bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Nd, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.43 Å. Both Ni–Sn bond lengths are 2.76 Å. Sn is bonded to eight equivalent Nd and four equivalent Ni atoms to form a mixture of edge and face-sharing SnNd8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3NiSn7 by Materials Project

Nd3NiSn7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.31–3.42 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Nd–Ni bond lengths are 3.60 Å. There are a spread of Nd–Sn bond distances ranging from 3.38–3.64 Å. In the third Nd site, Nd is bonded to one Ni and twelve Sn atoms to form a mixture of distorted face and corner-sharing NdNiSn12 cuboctahedra. The Nd–Ni bond length is 3.50 Å. There are a spread of Nd–Sn bond distances ranging from 3.25–3.45 Å. Ni is bonded in a 5-coordinate geometry to five Nd and five Sn atoms. There are one shorter (2.48 Å) and four longer (2.54 Å) Ni–Sn bond lengths. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Nd, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Nd and two equivalent Ni atoms. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to four Nd and six Sn atoms. There are four shorter (3.25 Å) and two longer (3.43 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four Nd and six Sn atoms. Both Sn–Sn bond lengths are 3.42 Å. In the sixth Sn site, Sn is bonded in a 12-coordinate geometry to four Nd and two equivalent Ni atoms. In the seventh Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Nd and four Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Ni2Sn7 by Materials Project

Nd3Ni2Sn7 crystallizes in the orthorhombic Cmmm 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 two equivalent Ni and twelve Sn atoms. Both Nd–Ni bond lengths are 3.53 Å. There are a spread of Nd–Sn bond distances ranging from 3.29–3.40 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to four equivalent Ni and ten Sn atoms. All Nd–Ni bond lengths are 3.64 Å. There are a spread of Nd–Sn bond distances ranging from 3.42–3.52 Å. Ni is bonded in a 5-coordinate geometry to five Nd and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.58 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Nd atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four Nd and two equivalent Ni atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Nd and two equivalent Ni atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Nd, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNi5Sn by Materials Project

NdNi5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni and two equivalent Sn atoms. There are six shorter (2.84 Å) and twelve longer (3.20 Å) Nd–Ni bond lengths. Both Nd–Sn bond lengths are 3.21 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (2.97 Å) and six longer (3.21 Å) Nd–Ni bond lengths. All Nd–Sn bond lengths are 3.32 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and nine Ni atoms. There are six shorter (2.49 Å) and three longer (2.84 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and nine Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Nd, three equivalent Ni, and four equivalent Sn atoms. All Ni–Ni bond lengths are 2.47 Å. There are one shorter (2.58 Å) and three longer (2.97 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded to three Nd, seven Ni, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing NiNd3Ni7Sn2 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. Both Ni–Sn bond lengths are 2.72 Å. Sn is bonded in a 1-coordinate geometry to four Nd and ten Ni atoms.

36 MATERIALS SCIENCE↗