Materials Data on U3Co7B2 by Materials Project

Abstract

U3Co7B2 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 12-coordinate geometry to two U, twelve equivalent Co, and six B atoms. Both U–U bond lengths are 3.06 Å. All U–Co bond lengths are 2.86 Å. All U–B bond lengths are 2.86 Å. In the second U site, U is bonded in a 12-coordinate geometry to four U and twelve Co atoms. All U–U bond lengths are 2.98 Å. There are a spread of U–Co bond distances ranging from 2.85–2.96 Å. In the third U site, U is bonded in a 12-coordinate geometry to four U and twelve Co atoms. There are three shorter (2.98 Å) and one longer (3.06 Å) U–U bond lengths. There are a spread of U–Co bond distances ranging from 2.85–2.96 Å. In the fourth U site, U is bonded in a 12-coordinate geometry to four U and twelve Co atoms. There are a spread of U–Co bond distances ranging from 2.85–2.96 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent U and six equivalent Co atoms to form edge-sharing CoU6Co6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to five U, one Co, and two B atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Co–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent U and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent U and six equivalent Co atoms.