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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaPAu by Materials Project

BaAuP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Au1+ and six equivalent P3- atoms to form a mixture of face and edge-sharing BaP6Au6 cuboctahedra. All Ba–Au bond lengths are 3.45 Å. All Ba–P bond lengths are 3.45 Å. Au1+ is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent P3- atoms. All Au–P bond lengths are 2.58 Å. P3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Au1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(P2Au)2 by Materials Project

Ba(AuP2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to four equivalent Au1+ and four equivalent P1- atoms. All Ba–Au bond lengths are 3.41 Å. All Ba–P bond lengths are 3.53 Å. Au1+ is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent P1- atoms. Both Au–P bond lengths are 2.39 Å. P1- is bonded in a 1-coordinate geometry to one Ba2+, one Au1+, and two equivalent P1- atoms. There are one shorter (2.21 Å) and one longer (2.24 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2PAu by Materials Project

Ba2AuP crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2AuP ribbons oriented in the (1, 0, 0) direction. Ba2+ is bonded in a linear geometry to one Au1- and one P3- atom. The Ba–Au bond length is 3.25 Å. The Ba–P bond length is 2.79 Å. Au1- is bonded in a linear geometry to two equivalent Ba2+ atoms. P3- is bonded in a linear geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗