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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on P3Au2 by Materials Project

Au2P3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Au+0.50+ sites. In the first Au+0.50+ site, Au+0.50+ is bonded in a distorted linear geometry to four P+0.33- atoms. There are two shorter (2.37 Å) and two longer (3.08 Å) Au–P bond lengths. In the second Au+0.50+ site, Au+0.50+ is bonded in a linear geometry to two equivalent P+0.33- atoms. Both Au–P bond lengths are 2.37 Å. There are two inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to two equivalent Au+0.50+ and three P+0.33- atoms. There are two shorter (2.24 Å) and one longer (2.27 Å) P–P bond lengths. In the second P+0.33- site, P+0.33- is bonded to two Au+0.50+ and two P+0.33- atoms to form corner-sharing PP2Au2 tetrahedra. The P–P bond length is 2.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PAu3 by Materials Project

Au3P is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded to eight Au1+ and four equivalent P3- atoms to form AuP4Au8 cuboctahedra that share corners with twelve equivalent AuP4Au8 cuboctahedra, edges with eight equivalent PAu12 cuboctahedra, edges with sixteen AuP4Au8 cuboctahedra, faces with four equivalent PAu12 cuboctahedra, and faces with fourteen AuP4Au8 cuboctahedra. There are four shorter (2.88 Å) and four longer (2.94 Å) Au–Au bond lengths. All Au–P bond lengths are 2.94 Å. In the second Au1+ site, Au1+ is bonded to eight equivalent Au1+ and four equivalent P3- atoms to form distorted AuP4Au8 cuboctahedra that share corners with four equivalent AuP4Au8 cuboctahedra, corners with eight equivalent PAu12 cuboctahedra, edges with twenty-four AuP4Au8 cuboctahedra, faces with six equivalent PAu12 cuboctahedra, and faces with twelve AuP4Au8 cuboctahedra. All Au–P bond lengths are 2.88 Å. P3- is bonded to twelve Au1+ atoms to form PAu12 cuboctahedra that share corners with four equivalent PAu12 cuboctahedra, corners with eight equivalent AuP4Au8 cuboctahedra, edges with eight equivalent PAu12 cuboctahedra, edges with sixteen equivalent AuP4Au8 cuboctahedra, faces with four equivalent PAu12 cuboctahedra, and faces with fourteen AuP4Au8 cuboctahedra.

36 MATERIALS SCIENCE↗