Materials Data on Dy14Au51 by Materials Project
Au51Dy14 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 11-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Dy–Au bond distances ranging from 3.06–3.40 Å. In the second Dy3+ site, Dy3+ is bonded in a 11-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Dy–Au bond distances ranging from 3.04–3.34 Å. In the third Dy3+ site, Dy3+ is bonded in a 2-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Dy–Au bond distances ranging from 3.06–3.70 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Dy–Au bond distances ranging from 2.96–3.39 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to fifteen Au+0.82- atoms. There are a spread of Dy–Au bond distances ranging from 3.13–3.36 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 Dy3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.78–3.13 Å. In the second Au+0.82- site, Au+0.82- is bonded to four Dy3+ and eight Au+0.82- atoms to form a mixture of distorted edge and face-sharing AuDy4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.75–2.94 Å. In the third Au+0.82- site, Au+0.82- is bonded in a 12-coordinate geometry to four Dy3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.78–3.14 Å. In the fourth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Dy3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.05 Å. In the fifth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Dy3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.07 Å. In the sixth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Dy3+ and seven Au+0.82- atoms. There are one shorter (2.90 Å) and three longer (2.91 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 Dy3+ and seven Au+0.82- atoms. There are one shorter (2.90 Å) and three longer (2.91 Å) Au–Au bond lengths. In the eighth Au+0.82- site, Au+0.82- is bonded to four Dy3+ and eight Au+0.82- atoms to form a mixture of distorted edge and face-sharing AuDy4Au8 cuboctahedra. Both Au–Au bond lengths are 2.83 Å. In the ninth Au+0.82- site, Au+0.82- is bonded in a distorted trigonal planar geometry to three equivalent Dy3+ and eight Au+0.82- atoms. In the tenth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Dy3+ 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 Dy3+ and seven Au+0.82- atoms. The Au–Au bond length is 3.04 Å. In the twelfth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to four Dy3+ and six Au+0.82- atoms. Both Au–Au bond lengths are 2.86 Å. In the thirteenth Au+0.82- site, Au+0.82- is bonded in a 4-coordinate geometry to four Dy3+ and seven Au+0.82- atoms. The Au–Au bond length is 3.00 Å.