Materials Data on Sm14Au51 by Materials Project

Abstract

Au51Sm14 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 11-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Sm–Au bond distances ranging from 3.10–3.44 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Sm–Au bond distances ranging from 3.09–3.37 Å. In the third Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Sm–Au bond distances ranging from 3.10–3.70 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Sm–Au bond distances ranging from 2.99–3.42 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to fifteen Au+0.82- atoms. There are a spread of Sm–Au bond distances ranging from 3.16–3.42 Å. There are thirteen inequivalent Au+0.82- sites. In the first Au+0.82- site, Au+0.82- is bonded in a 12-coordinate geometry to four Sm3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.15 Å. In the second Au+0.82- site, Au+0.82- is bonded to four Sm3+ and eight Au+0.82- atoms to form a mixture of distorted edge and face-sharing AuSm4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.78–2.97 Å. In the third Au+0.82- site, Au+0.82- is bonded in a 12-coordinate geometry to four Sm3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.80–3.17 Å. In the fourth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Sm3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.83–3.08 Å. In the fifth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Sm3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.82–3.11 Å. In the sixth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Sm3+ and seven Au+0.82- atoms. There are one shorter (2.89 Å) and three longer (2.93 Å) Au–Au bond lengths. In the seventh Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Sm3+ and seven Au+0.82- atoms. There are one shorter (2.89 Å) and three longer (2.93 Å) Au–Au bond lengths. In the eighth Au+0.82- site, Au+0.82- is bonded to four Sm3+ and eight Au+0.82- atoms to form a mixture of distorted edge and face-sharing AuSm4Au8 cuboctahedra. Both Au–Au bond lengths are 2.86 Å. In the ninth Au+0.82- site, Au+0.82- is bonded in a distorted trigonal planar geometry to three equivalent Sm3+ and eight Au+0.82- atoms. In the tenth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to three equivalent Sm3+ and eight Au+0.82- atoms. In the eleventh Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Sm3+ and seven Au+0.82- atoms. The Au–Au bond length is 3.11 Å. In the twelfth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to four Sm3+ and six Au+0.82- atoms. Both Au–Au bond lengths are 2.88 Å. In the thirteenth Au+0.82- site, Au+0.82- is bonded in a 4-coordinate geometry to four Sm3+ and seven Au+0.82- atoms. The Au–Au bond length is 3.06 Å.