Materials Data on U4Ga20Ni11 by Materials Project

Abstract

U4Ni11Ga20 crystallizes in the triclinic P1 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 four Ni and eleven Ga atoms. There are a spread of U–Ni bond distances ranging from 2.91–3.17 Å. There are a spread of U–Ga bond distances ranging from 2.94–3.45 Å. In the second U site, U is bonded in a 9-coordinate geometry to four Ni and ten Ga atoms. There are a spread of U–Ni bond distances ranging from 3.02–3.20 Å. There are a spread of U–Ga bond distances ranging from 2.94–3.16 Å. In the third U site, U is bonded in a 9-coordinate geometry to four Ni and ten Ga atoms. There are a spread of U–Ni bond distances ranging from 2.99–3.19 Å. There are a spread of U–Ga bond distances ranging from 2.95–3.17 Å. In the fourth U site, U is bonded in a 8-coordinate geometry to four Ni and eleven Ga atoms. There are a spread of U–Ni bond distances ranging from 2.93–3.21 Å. There are a spread of U–Ga bond distances ranging from 2.93–3.43 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent U and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.73 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–2.62 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent U and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.50–2.73 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven Ga atoms. Both Ni–Ni bond lengths are 2.54 Å. There are a spread of Ni–Ga bond distances ranging from 2.43–2.54 Å. In the fifth Ni site, Ni is bonded to four Ni and eight Ga atoms to form distorted face-sharing NiGa8Ni4 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.55 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.45–2.86 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.51–2.59 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.54 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.50–2.61 Å. In the ninth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.59 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.61 Å. In the eleventh Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.61 Å. There are twenty inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to two U, five Ni, and two Ga atoms. There are one shorter (2.76 Å) and one longer (2.86 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three U, three Ni, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.90 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to one U, four Ni, and five Ga atoms. There are three shorter (2.74 Å) and two longer (2.85 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to three U, three Ni, and four Ga atoms. There are one shorter (2.77 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 3-coordinate geometry to one U and five Ni atoms. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to three U, three Ni, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.99 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to three U, four Ni, and five Ga atoms. There are one shorter (2.92 Å) and one longer (2.95 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to three U, three Ni, and four Ga atoms. The Ga–Ga bond length is 2.73 Å. In the ninth Ga site, Ga is bonded in a 4-coordinate geometry to one U, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.84 Å. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to two U, five Ni, and two Ga atoms. There are one shorter (2.79 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U and four Ni atoms. In the twelfth Ga site, Ga is bonded in a 3-coordinate geometry to one U, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.94 Å. In the thirteenth Ga site, Ga is bonded in a 12-coordinate geometry to three U, four Ni, and five Ga atoms. Both Ga–Ga bond lengths are 3.03 Å. In the fourteenth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U, four Ni, and one Ga atom. In the fifteenth Ga site, Ga is bonded in a 11-coordinate geometry to one U, four Ni, and six Ga atoms. In the sixteenth Ga site, Ga is bonded in a 12-coordinate geometry to three U, four Ni, and five Ga atoms. In the seventeenth Ga site, Ga is bonded in a 5-coordinate geometry to one U and five Ni atoms. In the eighteenth Ga site, Ga is bonded in a 12-coordinate geometry to three U, four Ni, and five Ga atoms. In the nineteenth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U, four Ni, and one Ga atom. In the twentieth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U, four Ni, and one Ga atom.