Materials Data on Nd14Au51 by Materials Project

Abstract

Nd14Au51 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 11-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Nd–Au bond distances ranging from 3.13–3.43 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Nd–Au bond distances ranging from 3.12–3.36 Å. In the third Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Nd–Au bond distances ranging from 3.13–3.72 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Nd–Au bond distances ranging from 3.00–3.42 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to fifteen Au+0.82- atoms. There are a spread of Nd–Au bond distances ranging from 3.18–3.43 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 Nd3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.83–3.16 Å. In the second Au+0.82- site, Au+0.82- is bonded in a 12-coordinate geometry to four Nd3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.16 Å. In the third Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Nd3+ and eight Au+0.82- atoms. There are two shorter (2.88 Å) and six longer (2.97 Å) Au–Au bond lengths. In the fourth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to three equivalent Nd3+ and eight Au+0.82- atoms. There are two shorter (2.89 Å) and six longer (2.94 Å) Au–Au bond lengths. In the fifth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Nd3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.85–3.13 Å. In the sixth Au+0.82- site, Au+0.82- is bonded in a 4-coordinate geometry to four Nd3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.85–3.14 Å. In the seventh Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Nd3+ and seven Au+0.82- atoms. All Au–Au bond lengths are 2.96 Å. In the eighth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Nd3+ and seven Au+0.82- atoms. All Au–Au bond lengths are 2.95 Å. In the ninth Au+0.82- site, Au+0.82- is bonded to four Nd3+ and eight Au+0.82- atoms to form a mixture of distorted edge and face-sharing AuNd4Au8 cuboctahedra. There are one shorter (2.80 Å) and one longer (2.81 Å) Au–Au bond lengths. In the tenth Au+0.82- site, Au+0.82- is bonded to four Nd3+ and eight Au+0.82- atoms to form a mixture of distorted edge and face-sharing AuNd4Au8 cuboctahedra. In the eleventh Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Nd3+ and seven Au+0.82- atoms. There are one shorter (2.90 Å) and one longer (3.11 Å) Au–Au bond lengths. In the twelfth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to four Nd3+ and six Au+0.82- atoms. Both Au–Au bond lengths are 2.90 Å. In the thirteenth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Nd3+ and seven Au+0.82- atoms. The Au–Au bond length is 2.86 Å.