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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UNi2 by Materials Project

UNi2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of U–Ni bond distances ranging from 2.88–2.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent U and six equivalent Ni atoms to form a mixture of face, edge, and corner-sharing NiU6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to six equivalent U and six Ni atoms to form a mixture of face, edge, and corner-sharing NiU6Ni6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UNi5 by Materials Project

UNi5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are twelve shorter (2.80 Å) and four longer (2.93 Å) U–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent U and twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.80 Å. In the second Ni site, Ni is bonded to three equivalent U and nine Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiU3Ni9 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.40 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U11Ni16 by Materials Project

U11Ni16 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are five inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to three U and eleven Ni atoms. There are a spread of U–U bond distances ranging from 2.77–3.01 Å. There are a spread of U–Ni bond distances ranging from 2.84–3.10 Å. In the second U site, U is bonded in a 12-coordinate geometry to four U and twelve Ni atoms. The U–U bond length is 2.96 Å. There are a spread of U–Ni bond distances ranging from 2.86–3.05 Å. In the third U site, U is bonded in a 2-coordinate geometry to three U and ten Ni atoms. There are a spread of U–U bond distances ranging from 2.68–2.86 Å. There are a spread of U–Ni bond distances ranging from 2.66–3.08 Å. In the fourth U site, U is bonded in a 7-coordinate geometry to four U and nine Ni atoms. Both U–U bond lengths are 2.82 Å. There are a spread of U–Ni bond distances ranging from 2.69–3.21 Å. In the fifth U site, U is bonded in a 10-coordinate geometry to three equivalent U and ten Ni atoms. There are a spread of U–Ni bond distances ranging from 2.62–2.94 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to eight U and four Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.64 Å. In the second Ni site, Ni is bonded to seven U and five Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiU7Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.55 Å. In the third Ni site, Ni is bonded to seven U and five Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiU7Ni5 cuboctahedra. There are two shorter (2.47 Å) and one longer (2.48 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to seven U and five Ni atoms to form distorted NiU7Ni5 cuboctahedra that share corners with nine NiU7Ni5 cuboctahedra, edges with four NiU6Ni6 cuboctahedra, and faces with fourteen NiU7Ni5 cuboctahedra. Both Ni–Ni bond lengths are 2.66 Å. In the fifth Ni site, Ni is bonded to six U and six Ni atoms to form NiU6Ni6 cuboctahedra that share corners with eleven NiU7Ni5 cuboctahedra, edges with four NiU6Ni6 cuboctahedra, and faces with fourteen NiU7Ni5 cuboctahedra. Both Ni–Ni bond lengths are 2.48 Å. In the sixth Ni site, Ni is bonded in a 8-coordinate geometry to seven U and four Ni atoms. The Ni–Ni bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U6Ni by Materials Project

U6Ni crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent U sites. In the first U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. There are a spread of U–U bond distances ranging from 2.55–3.33 Å. There are one shorter (2.80 Å) and one longer (2.82 Å) U–Ni bond lengths. In the second U site, U is bonded in a 3-coordinate geometry to thirteen U atoms. There are a spread of U–U bond distances ranging from 2.73–3.36 Å. In the third U site, U is bonded in a 3-coordinate geometry to thirteen U atoms. There are a spread of U–U bond distances ranging from 2.76–3.31 Å. In the fourth U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. There are a spread of U–U bond distances ranging from 2.55–3.24 Å. Both U–Ni bond lengths are 2.81 Å. In the fifth U site, U is bonded in a 3-coordinate geometry to thirteen U atoms. There are a spread of U–U bond distances ranging from 2.78–3.35 Å. In the sixth U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. There are a spread of U–U bond distances ranging from 2.55–3.23 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) U–Ni bond lengths. In the seventh U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. There are one shorter (2.55 Å) and one longer (3.36 Å) U–U bond lengths. There are one shorter (2.80 Å) and one longer (2.81 Å) U–Ni bond lengths. In the eighth U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. The U–U bond length is 3.33 Å. Both U–Ni bond lengths are 2.80 Å. In the ninth U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. The U–U bond length is 2.82 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) U–Ni bond lengths. In the tenth U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. There are one shorter (3.21 Å) and one longer (3.22 Å) U–U bond lengths. There are one shorter (2.80 Å) and one longer (2.81 Å) U–Ni bond lengths. In the eleventh U site, U is bonded in a 3-coordinate geometry to thirteen U atoms. In the twelfth U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) U–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to eight U and two equivalent Ni atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to eight U and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗