Materials Data on La14Au51 by Materials Project

Abstract

Au51La14 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 11-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of La–Au bond distances ranging from 3.17–3.44 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of La–Au bond distances ranging from 3.17–3.42 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of La–Au bond distances ranging from 3.18–3.72 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of La–Au bond distances ranging from 3.00–3.44 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to fifteen Au+0.82- atoms. There are a spread of La–Au bond distances ranging from 3.20–3.45 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 La3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.86–3.16 Å. In the second Au+0.82- site, Au+0.82- is bonded to four La3+ and eight Au+0.82- atoms to form a mixture of distorted face and edge-sharing AuLa4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.83–2.97 Å. In the third Au+0.82- site, Au+0.82- is bonded in a 12-coordinate geometry to four La3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.85–3.15 Å. In the fourth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four La3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.88–3.12 Å. In the fifth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four La3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.88–3.15 Å. In the sixth Au+0.82- site, Au+0.82- is bonded in a 10-coordinate geometry to three equivalent La3+ and seven Au+0.82- atoms. There are one shorter (2.87 Å) and three longer (2.98 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 La3+ and seven Au+0.82- atoms. There are one shorter (2.88 Å) and three longer (2.98 Å) Au–Au bond lengths. In the eighth Au+0.82- site, Au+0.82- is bonded to four La3+ and eight Au+0.82- atoms to form a mixture of distorted face and edge-sharing AuLa4Au8 cuboctahedra. Both Au–Au bond lengths are 2.89 Å. In the ninth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent La3+ 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 La3+ and eight Au+0.82- atoms. In the eleventh Au+0.82- site, Au+0.82- is bonded in a 4-coordinate geometry to four La3+ and seven Au+0.82- atoms. The Au–Au bond length is 3.22 Å. In the twelfth Au+0.82- site, Au+0.82- is bonded in a 1-coordinate geometry to four La3+ and six Au+0.82- atoms. Both Au–Au bond lengths are 2.87 Å. In the thirteenth Au+0.82- site, Au+0.82- is bonded in a 4-coordinate geometry to four La3+ and seven Au+0.82- atoms. The Au–Au bond length is 3.18 Å.