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Materials Data on YNiSn2 by Materials Project

YNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Y–Ni bond distances ranging from 3.27–3.46 Å. There are a spread of Y–Sn bond distances ranging from 3.12–3.20 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Y–Ni bond lengths are 3.11 Å. There are a spread of Y–Sn bond distances ranging from 3.16–3.52 Å. In the third Y site, Y is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.17 Å) and two longer (3.28 Å) Y–Ni bond lengths. There are a spread of Y–Sn bond distances ranging from 3.17–3.58 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Y and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.75 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Y and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.77 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Y and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.66 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Y, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Y and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Y and two Ni atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Y and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Y, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Y and one Ni atom.

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Materials Data on YNiSn by Materials Project

YNiSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Sn atoms. There are a spread of Y–Ni bond distances ranging from 3.03–3.31 Å. There are a spread of Y–Sn bond distances ranging from 3.12–3.22 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.60–2.80 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Ni atoms.

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Materials Data on YNi3Sn2 by Materials Project

YNi3Sn2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to nine Ni and nine Sn atoms. There are six shorter (3.17 Å) and three longer (3.29 Å) Y–Ni bond lengths. There are six shorter (3.42 Å) and three longer (3.53 Å) Y–Sn bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (3.02 Å) and six longer (3.47 Å) Y–Ni bond lengths. All Y–Sn bond lengths are 3.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three Y, three Ni, and four Sn atoms. All Ni–Ni bond lengths are 2.70 Å. There are a spread of Ni–Sn bond distances ranging from 2.50–2.60 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four equivalent Ni, and four Sn atoms. There are two shorter (2.58 Å) and two longer (2.66 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four equivalent Y and six Ni atoms.

36 MATERIALS SCIENCE↗

Materials Data on Y4NiSn8 by Materials Project

Y4NiSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.19–3.51 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.16–3.38 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Y–Ni bond lengths are 3.44 Å. There are a spread of Y–Sn bond distances ranging from 3.27–3.67 Å. In the fourth Y site, Y is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.18–3.47 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Y and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.46–2.53 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Y, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.94 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Y and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Y and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Y and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Y, two equivalent Ni, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to four Y, two equivalent Ni, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗

Materials Data on YNi3Sn2 by Materials Project

YNi3Sn2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Y–Ni bond lengths are 3.01 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (3.19 Å) and six longer (3.41 Å) Y–Ni bond lengths. All Y–Sn bond lengths are 3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four equivalent Sn atoms. Both Ni–Ni bond lengths are 2.61 Å. All Ni–Sn bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to four equivalent Y, four equivalent Ni, and four equivalent Sn atoms to form a mixture of face and corner-sharing NiY4Ni4Sn4 cuboctahedra. All Ni–Sn bond lengths are 2.63 Å. Sn is bonded in a 12-coordinate geometry to two equivalent Y and six Ni atoms.

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Materials Data on Y2Ni2Sn by Materials Project

Y2Ni2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.94 Å) and four longer (2.98 Å) Y–Ni bond lengths. There are two shorter (3.26 Å) and two longer (3.29 Å) Y–Sn bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Y, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.41 Å. Both Ni–Sn bond lengths are 2.68 Å. Sn is bonded to eight equivalent Y and four equivalent Ni atoms to form a mixture of edge and face-sharing SnY8Ni4 cuboctahedra.

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