Materials Data on Yb3Ni7B2 by Materials Project
Yb3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to one Yb and twelve Ni atoms. The Yb–Yb bond length is 3.02 Å. There are a spread of Yb–Ni bond distances ranging from 2.93–2.98 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to one Yb and twelve Ni atoms. The Yb–Yb bond length is 3.02 Å. There are a spread of Yb–Ni bond distances ranging from 2.93–2.98 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to two Yb, twelve equivalent Ni, and six B atoms. The Yb–Yb bond length is 3.02 Å. All Yb–Ni bond lengths are 2.87 Å. All Yb–B bond lengths are 2.89 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to one Yb and twelve Ni atoms. There are a spread of Yb–Ni bond distances ranging from 2.93–2.98 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Yb, one Ni, and two B atoms. The Ni–Ni bond length is 2.55 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Yb and six equivalent Ni atoms to form edge-sharing NiYb6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ni atoms.