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DOE OSTI2020

Materials Data on U2Zn17 by Materials Project

U2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.12–3.43 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent U and nine Zn atoms to form distorted ZnU3Zn9 cuboctahedra that share corners with twenty-three ZnU2Zn10 cuboctahedra, edges with ten ZnU2Zn10 cuboctahedra, and faces with twenty ZnU3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.86 Å. In the second Zn site, Zn is bonded in a 5-coordinate geometry to one U and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.99 Å. In the third Zn site, Zn is bonded to two equivalent U and ten Zn atoms to form distorted ZnU2Zn10 cuboctahedra that share corners with twenty-two ZnU2Zn10 cuboctahedra, edges with ten ZnU2Zn10 cuboctahedra, and faces with eighteen ZnU3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.59 Å. In the fourth Zn site, Zn is bonded to two equivalent U and ten Zn atoms to form distorted ZnU2Zn10 cuboctahedra that share corners with twenty-four ZnU2Zn10 cuboctahedra, edges with five ZnU2Zn10 cuboctahedra, and faces with twenty-one ZnU3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on U2Zn17 by Materials Project

U2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.14–3.48 Å. In the second U site, U is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of U–Zn bond distances ranging from 3.08–3.40 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two U and ten Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnU2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.99 Å. In the second Zn site, Zn is bonded to two equivalent U and ten Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnU2Zn10 cuboctahedra. There are four shorter (2.64 Å) and two longer (2.74 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to three U and nine Zn atoms. There are two shorter (2.55 Å) and one longer (2.89 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to one U and thirteen Zn atoms. The Zn–Zn bond length is 2.64 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on U2Zn17 by Materials Project

U2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of U–Zn bond distances ranging from 3.08–3.40 Å. In the second U site, U is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.10–3.44 Å. In the third U site, U is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.14–3.48 Å. In the fourth U site, U is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.11–3.44 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded to two U and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnU2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.99 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three U and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.86 Å. In the third Zn site, Zn is bonded to three U and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnU3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.86 Å. In the fourth Zn site, Zn is bonded to two U and ten Zn atoms to form distorted ZnU2Zn10 cuboctahedra that share corners with twenty-two ZnU2Zn10 cuboctahedra, edges with five ZnU3Zn9 cuboctahedra, and faces with eighteen ZnU2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–3.00 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to one U and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.88 Å. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to one U and thirteen Zn atoms. All Zn–Zn bond lengths are 2.73 Å. In the seventh Zn site, Zn is bonded to three U and nine Zn atoms to form distorted ZnU3Zn9 cuboctahedra that share corners with twenty ZnU2Zn10 cuboctahedra, edges with seven ZnU3Zn9 cuboctahedra, and faces with eighteen ZnU2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.64 Å. In the eighth Zn site, Zn is bonded to two U and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnU2Zn10 cuboctahedra. The Zn–Zn bond length is 2.73 Å. In the ninth Zn site, Zn is bonded in a 2-coordinate geometry to one U and thirteen Zn atoms. The Zn–Zn bond length is 2.66 Å. In the tenth Zn site, Zn is bonded to two equivalent U and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnU2Zn10 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on U2Zn17 by Materials Project

U2Zn17 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two U2Zn5 clusters and sixteen zinc molecules. In each U2Zn5 cluster, U is bonded in a bent 150 degrees geometry to two Zn atoms. There are one shorter (2.90 Å) and one longer (3.16 Å) U–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a linear geometry to two equivalent U atoms. In the second Zn site, Zn is bonded in a single-bond geometry to one Zn atom. The Zn–Zn bond length is 2.86 Å. In the third Zn site, Zn is bonded in a distorted bent 120 degrees geometry to one U and one Zn atom.

36 MATERIALS SCIENCE↗