Materials Data on Yb12Ga19Au25 by Materials Project

Abstract

Yb12Au25Ga19 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to nine Au and seven Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.15–3.53 Å. There are a spread of Yb–Ga bond distances ranging from 3.19–3.57 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to eight Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.14–3.66 Å. There are two shorter (3.27 Å) and four longer (3.42 Å) Yb–Ga bond lengths. In the third Yb site, Yb is bonded in a 8-coordinate geometry to eight Au atoms. There are a spread of Yb–Au bond distances ranging from 3.18–3.30 Å. In the fourth Yb site, Yb is bonded in a 6-coordinate geometry to eight Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.07–3.59 Å. There are two shorter (3.38 Å) and four longer (3.47 Å) Yb–Ga bond lengths. In the fifth Yb site, Yb is bonded in a 12-coordinate geometry to ten Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.08–3.56 Å. There are a spread of Yb–Ga bond distances ranging from 3.21–3.57 Å. In the sixth Yb site, Yb is bonded in a 12-coordinate geometry to seven Au and nine Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.25–3.53 Å. There are a spread of Yb–Ga bond distances ranging from 3.07–3.31 Å. In the seventh Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Ga atoms. There are two shorter (3.07 Å) and four longer (3.29 Å) Yb–Au bond lengths. There are two shorter (3.33 Å) and four longer (3.45 Å) Yb–Ga bond lengths. In the eighth Yb site, Yb is bonded in a 12-coordinate geometry to ten Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.07–3.61 Å. There are a spread of Yb–Ga bond distances ranging from 3.14–3.42 Å. There are sixteen inequivalent Au sites. In the first Au site, Au is bonded in a 5-coordinate geometry to five Yb and five Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.57–2.74 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to five Yb, one Au, and four Ga atoms. The Au–Au bond length is 3.05 Å. There are a spread of Au–Ga bond distances ranging from 2.56–2.70 Å. In the third Au site, Au is bonded in a 5-coordinate geometry to five Yb and five Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.59–2.71 Å. In the fourth Au site, Au is bonded in a 4-coordinate geometry to four Yb and four Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.63–2.71 Å. In the fifth Au site, Au is bonded in a 10-coordinate geometry to four Yb, three Au, and three Ga atoms. Both Au–Au bond lengths are 2.96 Å. There are two shorter (2.64 Å) and one longer (2.69 Å) Au–Ga bond lengths. In the sixth Au site, Au is bonded in a 6-coordinate geometry to four Yb, four equivalent Au, and four Ga atoms. There are two shorter (2.78 Å) and two longer (2.80 Å) Au–Ga bond lengths. In the seventh Au site, Au is bonded in a 12-coordinate geometry to four equivalent Yb, two equivalent Au, and four Ga atoms. Both Au–Au bond lengths are 2.90 Å. There are two shorter (2.63 Å) and two longer (2.69 Å) Au–Ga bond lengths. In the eighth Au site, Au is bonded in a 1-coordinate geometry to four Yb, five Au, and one Ga atom. There are two shorter (2.84 Å) and two longer (2.93 Å) Au–Au bond lengths. The Au–Ga bond length is 2.70 Å. In the ninth Au site, Au is bonded in a 6-coordinate geometry to two equivalent Yb and four Ga atoms. There are two shorter (2.69 Å) and two longer (2.88 Å) Au–Ga bond lengths. In the tenth Au site, Au is bonded in a 4-coordinate geometry to four Yb and four Ga atoms. There are two shorter (2.71 Å) and two longer (2.87 Å) Au–Ga bond lengths. In the eleventh Au site, Au is bonded in a 7-coordinate geometry to four Yb and four Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.64–2.70 Å. In the twelfth Au site, Au is bonded in a 10-coordinate geometry to four Yb and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.72 Å) Au–Ga bond lengths. In the thirteenth Au site, Au is bonded in a 1-coordinate geometry to five Yb, two equivalent Au, and one Ga atom. The Au–Ga bond length is 2.52 Å. In the fourteenth Au site, Au is bonded in a distorted bent 120 degrees geometry to two equivalent Yb and four equivalent Au atoms. In the fifteenth Au site, Au is bonded in a 8-coordinate geometry to four equivalent Yb and eight Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.76–2.81 Å. In the sixteenth Au site, Au is bonded in a 6-coordinate geometry to two equivalent Yb and four Ga atoms. There are two shorter (2.75 Å) and two longer (2.76 Å) Au–Ga bond lengths. There are twelve inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb and four Au atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five Yb, four Au, and one Ga atom. The Ga–Ga bond length is 2.59 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Au atoms. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Yb and eight Au atoms. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to five Yb and five Au atoms. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to five Yb and five Au atoms. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb and four Au atoms. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to four Yb, three Au, and one Ga atom. In the ninth Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Yb and eight Au atoms. In the tenth Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Au atoms. In the eleventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb and four Au atoms. In the twelfth Ga site, Ga is bonded in a 5-coordinate geometry to three Yb and five Au atoms.