Materials Data on Pr14Au51 by Materials Project

Abstract

Pr14Au51 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 11-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Pr–Au bond distances ranging from 3.13–3.43 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Pr–Au bond distances ranging from 3.13–3.38 Å. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Pr–Au bond distances ranging from 3.15–3.75 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Pr–Au bond distances ranging from 3.01–3.42 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to fifteen Au+0.82- atoms. There are a spread of Pr–Au bond distances ranging from 3.20–3.44 Å. There are thirteen inequivalent Au+0.82- sites. In the first Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and eight Au+0.82- atoms. There are two shorter (2.87 Å) and six longer (2.99 Å) Au–Au bond lengths. In the second Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to three equivalent Pr3+ 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 third Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Pr3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.85–3.16 Å. In the fourth Au+0.82- site, Au+0.82- is bonded in a 4-coordinate geometry to four Pr3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.86–3.18 Å. In the fifth Au+0.82- site, Au+0.82- is bonded to four Pr3+ and eight Au+0.82- atoms to form a mixture of edge and face-sharing AuPr4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.79–3.00 Å. In the sixth Au+0.82- site, Au+0.82- is bonded in a 12-coordinate geometry to four Pr3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.84–3.17 Å. In the seventh Au+0.82- site, Au+0.82- is bonded to four Pr3+ and eight Au+0.82- atoms to form a mixture of distorted edge and face-sharing AuPr4Au8 cuboctahedra. Both Au–Au bond lengths are 3.00 Å. In the eighth Au+0.82- site, Au+0.82- is bonded in a 12-coordinate geometry to four Pr3+ and eight Au+0.82- atoms. There are one shorter (2.83 Å) and one longer (2.93 Å) Au–Au bond lengths. In the ninth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Pr3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.92–3.08 Å. In the tenth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Pr3+ and seven Au+0.82- atoms. There are one shorter (2.87 Å) and one longer (2.95 Å) Au–Au bond lengths. In the eleventh Au+0.82- site, Au+0.82- is bonded in a 10-coordinate geometry to three equivalent Pr3+ and seven Au+0.82- atoms. In the twelfth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and seven Au+0.82- atoms. In the thirteenth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to four Pr3+ and six Au+0.82- atoms. Both Au–Au bond lengths are 2.90 Å.