Materials Data on Ag3P11 by Materials Project

Abstract

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.