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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag3P11 by Materials Project

Ag3P11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four P+0.27- atoms to form AgP4 tetrahedra that share corners with two AgP4 tetrahedra and corners with eight PAg2P2 tetrahedra. There are a spread of Ag–P bond distances ranging from 2.50–2.58 Å. In the second Ag1+ site, Ag1+ is bonded to four P+0.27- atoms to form AgP4 tetrahedra that share corners with two AgP4 tetrahedra and corners with ten PAg2P2 tetrahedra. There are a spread of Ag–P bond distances ranging from 2.53–2.56 Å. In the third Ag1+ site, Ag1+ is bonded to four P+0.27- atoms to form AgP4 tetrahedra that share corners with two AgP4 tetrahedra and corners with eight PAg2P2 tetrahedra. There are a spread of Ag–P bond distances ranging from 2.55–2.62 Å. There are seven inequivalent P+0.27- sites. In the first P+0.27- site, P+0.27- is bonded to two Ag1+ and two equivalent P+0.27- atoms to form distorted PAg2P2 tetrahedra that share corners with two equivalent AgP4 tetrahedra and corners with eight PAg2P2 tetrahedra. Both P–P bond lengths are 2.20 Å. In the second P+0.27- site, P+0.27- is bonded to two Ag1+ and two equivalent P+0.27- atoms to form PAg2P2 tetrahedra that share corners with two equivalent AgP4 tetrahedra and corners with eight PAg2P2 tetrahedra. Both P–P bond lengths are 2.20 Å. In the third P+0.27- site, P+0.27- is bonded to two Ag1+ and two equivalent P+0.27- atoms to form PAg2P2 tetrahedra that share corners with two equivalent AgP4 tetrahedra and corners with ten PAg2P2 tetrahedra. Both P–P bond lengths are 2.20 Å. In the fourth P+0.27- site, P+0.27- is bonded to one Ag1+ and three P+0.27- atoms to form PAgP3 tetrahedra that share corners with four AgP4 tetrahedra and corners with six PAg2P2 tetrahedra. There are one shorter (2.23 Å) and one longer (2.26 Å) P–P bond lengths. In the fifth P+0.27- site, P+0.27- is bonded in a trigonal non-coplanar geometry to three P+0.27- atoms. There are a spread of P–P bond distances ranging from 2.22–2.27 Å. In the sixth P+0.27- site, P+0.27- is bonded to one Ag1+ and three P+0.27- atoms to form PAgP3 tetrahedra that share corners with three AgP4 tetrahedra and corners with seven PAg2P2 tetrahedra. In the seventh P+0.27- site, P+0.27- is bonded to one Ag1+ and three P+0.27- atoms to form PAgP3 tetrahedra that share corners with three AgP4 tetrahedra and corners with seven PAg2P2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3P by Materials Project

Ag3P is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight Ag1+ and four equivalent P3- atoms to form AgAg8P4 cuboctahedra that share corners with twelve equivalent AgAg8P4 cuboctahedra, edges with eight equivalent PAg12 cuboctahedra, edges with sixteen AgAg8P4 cuboctahedra, faces with four equivalent PAg12 cuboctahedra, and faces with fourteen AgAg8P4 cuboctahedra. There are four shorter (2.89 Å) and four longer (2.93 Å) Ag–Ag bond lengths. All Ag–P bond lengths are 2.93 Å. In the second Ag1+ site, Ag1+ is bonded to eight equivalent Ag1+ and four equivalent P3- atoms to form AgAg8P4 cuboctahedra that share corners with four equivalent AgAg8P4 cuboctahedra, corners with eight equivalent PAg12 cuboctahedra, edges with twenty-four AgAg8P4 cuboctahedra, faces with six equivalent PAg12 cuboctahedra, and faces with twelve AgAg8P4 cuboctahedra. All Ag–P bond lengths are 2.89 Å. P3- is bonded to twelve Ag1+ atoms to form PAg12 cuboctahedra that share corners with four equivalent PAg12 cuboctahedra, corners with eight equivalent AgAg8P4 cuboctahedra, edges with eight equivalent PAg12 cuboctahedra, edges with sixteen equivalent AgAg8P4 cuboctahedra, faces with four equivalent PAg12 cuboctahedra, and faces with fourteen AgAg8P4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgP2 by Materials Project

AgP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag2+ is bonded in a 4-coordinate geometry to four P1- atoms. There are a spread of Ag–P bond distances ranging from 2.52–2.69 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Ag2+ and two equivalent P1- atoms to form distorted PAg3P2 trigonal bipyramids that share corners with five equivalent PAgP3 tetrahedra, corners with six equivalent PAg3P2 trigonal bipyramids, and an edgeedge with one PAg3P2 trigonal bipyramid. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one Ag2+ and three P1- atoms to form PAgP3 tetrahedra that share corners with two equivalent PAgP3 tetrahedra and corners with five equivalent PAg3P2 trigonal bipyramids. The P–P bond length is 2.26 Å.

36 MATERIALS SCIENCE↗