Materials Data on Tb14Au51 by Materials Project

Abstract

Tb14Au51 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 11-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Tb–Au bond distances ranging from 3.05–3.43 Å. In the second Tb3+ site, Tb3+ is bonded in a 11-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Tb–Au bond distances ranging from 3.04–3.36 Å. In the third Tb3+ site, Tb3+ is bonded in a 2-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Tb–Au bond distances ranging from 3.06–3.70 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 1-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Tb–Au bond distances ranging from 2.96–3.39 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to fifteen Au+0.82- atoms. There are a spread of Tb–Au bond distances ranging from 3.13–3.38 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 Tb3+ 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 Tb3+ and eight Au+0.82- atoms to form a mixture of distorted edge and face-sharing AuTb4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.76–2.95 Å. In the third Au+0.82- site, Au+0.82- is bonded in a 12-coordinate geometry to four Tb3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.78–3.16 Å. In the fourth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Tb3+ 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 Tb3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.08 Å. In the sixth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Tb3+ and four Au+0.82- atoms. The Au–Au bond length is 2.90 Å. In the seventh Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Tb3+ and seven Au+0.82- atoms. All Au–Au bond lengths are 2.91 Å. In the eighth Au+0.82- site, Au+0.82- is bonded to four Tb3+ and eight Au+0.82- atoms to form a mixture of distorted edge and face-sharing AuTb4Au8 cuboctahedra. Both Au–Au bond lengths are 2.84 Å. In the ninth Au+0.82- site, Au+0.82- is bonded in a distorted trigonal planar geometry to three equivalent Tb3+ 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 Tb3+ 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 Tb3+ and seven Au+0.82- atoms. The Au–Au bond length is 3.07 Å. In the twelfth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to four Tb3+ 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 Tb3+ and five Au+0.82- atoms.