DOE OSTI2020
Yb4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.03 Å) and two longer (3.09 Å) Yb–Ni bond lengths. There are a spread of Yb–Ga bond distances ranging from 2.87–3.42 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.06 Å) and two longer (3.16 Å) Yb–Ni bond lengths. There are a spread of Yb–Ga bond distances ranging from 2.88–3.18 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Yb, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.74 Å. There are a spread of Ni–Ga bond distances ranging from 2.46–2.56 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.62 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Yb, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–2.59 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Yb and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.79 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.38–2.57 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, three Ni, and two Ga atoms. There are one shorter (2.60 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Yb, four Ni, and five Ga atoms. There are three shorter (2.86 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Yb, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.07 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Yb, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Yb, three Ni, and two Ga atoms. There are one shorter (2.69 Å) and one longer (2.80 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to three Yb, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to one Yb, four Ni, and five Ga atoms. There are two shorter (2.79 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Yb, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.92 Å. In the ninth Ga site, Ga is bonded in a 7-coordinate geometry to two Yb, five Ni, and two Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three Yb, four Ni, and five Ga atoms.