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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on P10Au7I by Materials Project

(AuP2)2Au5P6I crystallizes in the hexagonal P-62m space group. The structure is one-dimensional and consists of two AuP2 clusters and one Au5P6I ribbon oriented in the (0, 0, 1) direction. In each AuP2 cluster, Au+0.14- is bonded in a linear geometry to two equivalent P+0.20+ atoms. Both Au–P bond lengths are 2.35 Å. P+0.20+ is bonded in a single-bond geometry to one Au+0.14- atom. In the Au5P6I ribbon, there are two inequivalent Au+0.14- sites. In the first Au+0.14- site, Au+0.14- is bonded to three equivalent P+0.20+ and one I1- atom to form distorted corner-sharing AuP3I trigonal pyramids. All Au–P bond lengths are 2.38 Å. The Au–I bond length is 3.07 Å. In the second Au+0.14- site, Au+0.14- is bonded in a bent 150 degrees geometry to two equivalent P+0.20+ atoms. Both Au–P bond lengths are 2.37 Å. P+0.20+ is bonded in a water-like geometry to two Au+0.14- atoms. I1- is bonded in a linear geometry to two equivalent Au+0.14- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P10Au7I by Materials Project

(AuP2)2Au5P6I crystallizes in the trigonal P-31m space group. The structure is three-dimensional and consists of two AuP2 clusters and one Au5P6I framework. In each AuP2 cluster, Au+0.14- is bonded in a linear geometry to two equivalent P+0.20+ atoms. Both Au–P bond lengths are 2.35 Å. P+0.20+ is bonded in a single-bond geometry to one Au+0.14- atom. In the Au5P6I framework, there are two inequivalent Au+0.14- sites. In the first Au+0.14- site, Au+0.14- is bonded to three equivalent P+0.20+ and one I1- atom to form distorted corner-sharing AuP3I trigonal pyramids. All Au–P bond lengths are 2.38 Å. The Au–I bond length is 3.10 Å. In the second Au+0.14- site, Au+0.14- is bonded in a linear geometry to two equivalent P+0.20+ atoms. Both Au–P bond lengths are 2.37 Å. P+0.20+ is bonded in a bent 120 degrees geometry to two Au+0.14- atoms. I1- is bonded in a linear geometry to two equivalent Au+0.14- atoms.

36 MATERIALS SCIENCE↗