DOI: 10.17188/1695153
title: Materials Data on Ag6Hg(P10I)2 by Materials Project

description: HgAg6P20I2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four P+0.30- and one I1- atom. There are a spread of Ag–P bond distances ranging from 2.54–3.20 Å. The Ag–I bond length is 3.03 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three P+0.30- and one I1- atom. There are a spread of Ag–P bond distances ranging from 2.54–2.69 Å. The Ag–I bond length is 3.02 Å. In the third Ag1+ site, Ag1+ is bonded to four P+0.30- atoms to form AgP4 tetrahedra that share a cornercorner with one AgP4 tetrahedra and corners with seven PAg2P2 tetrahedra. There are a spread of Ag–P bond distances ranging from 2.54–2.60 Å. In the fourth Ag1+ site, Ag1+ is bonded to four P+0.30- atoms to form AgP4 tetrahedra that share a cornercorner with one AgP4 tetrahedra and corners with ten PAg2P2 tetrahedra. There are a spread of Ag–P bond distances ranging from 2.55–2.60 Å. In the fifth Ag1+ site, Ag1+ is bonded to two P+0.30- and two I1- atoms to form distorted AgP2I2 tetrahedra that share corners with four PAg2P2 tetrahedra. Both Ag–P bond lengths are 2.52 Å. Both Ag–I bond lengths are 2.91 Å. In the sixth Ag1+ site, Ag1+ is bonded to four P+0.30- atoms to form AgP4 tetrahedra that share corners with two AgP4 tetrahedra and corners with seven PAg2P2 tetrahedra. There are a spread of Ag–P bond distances ranging from 2.50–2.63 Å. Hg2+ is bonded in a 4-coordinate geometry to two P+0.30- and two I1- atoms. Both Hg–P bond lengths are 2.56 Å. There are one shorter (2.88 Å) and one longer (3.05 Å) Hg–I bond lengths. There are twenty inequivalent P+0.30- sites. In the first P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form distorted PAgP3 tetrahedra that share a cornercorner with one AgP4 tetrahedra, a cornercorner with one IAg3Hg tetrahedra, and corners with four PAgP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.20–2.25 Å. In the second P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form distorted PAgP3 tetrahedra that share a cornercorner with one AgP4 tetrahedra, a cornercorner with one IAg3Hg tetrahedra, and corners with four PAgP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.20–2.25 Å. In the third P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form PAgP3 tetrahedra that share corners with two equivalent AgP4 tetrahedra and corners with seven PAg2P2 tetrahedra. There are one shorter (2.20 Å) and two longer (2.22 Å) P–P bond lengths. In the fourth P+0.30- site, P+0.30- is bonded in a trigonal non-coplanar geometry to three P+0.30- atoms. There are a spread of P–P bond distances ranging from 2.21–2.23 Å. In the fifth P+0.30- site, P+0.30- is bonded to one Ag1+, one Hg2+, and two P+0.30- atoms to form PAgHgP2 tetrahedra that share corners with two AgP4 tetrahedra, corners with two equivalent IAg3Hg tetrahedra, and corners with five PAgP3 tetrahedra. The P–P bond length is 2.22 Å. In the sixth P+0.30- site, P+0.30- is bonded to one Ag1+, one Hg2+, and two P+0.30- atoms to form PAgHgP2 tetrahedra that share corners with two AgP4 tetrahedra, corners with two equivalent IAg3Hg tetrahedra, and corners with six PAg2P2 tetrahedra. The P–P bond length is 2.22 Å. In the seventh P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form PAgP3 tetrahedra that share corners with three AgP4 tetrahedra and corners with seven PAgP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.18–2.28 Å. In the eighth P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form PAgP3 tetrahedra that share corners with four AgP4 tetrahedra and corners with five PAg2P2 tetrahedra. There are one shorter (2.18 Å) and one longer (2.22 Å) P–P bond lengths. In the ninth P+0.30- site, P+0.30- is bonded to two Ag1+ and two P+0.30- atoms to form distorted PAg2P2 tetrahedra that share a cornercorner with one AgP2I2 tetrahedra, a cornercorner with one IAg3Hg tetrahedra, and corners with eight PAgP3 tetrahedra. In the tenth P+0.30- site, P+0.30- is bonded to two Ag1+ and two P+0.30- atoms to form distorted PAg2P2 tetrahedra that share a cornercorner with one IAg3Hg tetrahedra, corners with two AgP2I2 tetrahedra, and corners with seven PAgP3 tetrahedra. In the eleventh P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form corner-sharing PAgP3 tetrahedra. The P–P bond length is 2.29 Å. In the twelfth P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form distorted PAgP3 tetrahedra that share a cornercorner with one AgP4 tetrahedra and corners with six PAg2P2 tetrahedra. The P–P bond length is 2.28 Å. In the thirteenth P+0.30- site, P+0.30- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three P+0.30- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) P–P bond lengths. In the fourteenth P+0.30- site, P+0.30- is bonded in a distorted trigonal non-coplanar geometry to three P+0.30- atoms. There are one shorter (2.25 Å) and one longer (2.26 Å) P–P bond lengths. In the fifteenth P+0.30- site, P+0.30- is bonded to two Ag1+ and two P+0.30- atoms to form distorted PAg2P2 tetrahedra that share a cornercorner with one AgP4 tetrahedra and corners with nine PAgP3 tetrahedra. The P–P bond length is 2.18 Å. In the sixteenth P+0.30- site, P+0.30- is bonded to two Ag1+ and two P+0.30- atoms to form distorted PAg2P2 tetrahedra that share a cornercorner with one AgP4 tetrahedra and corners with eight PAg2P2 tetrahedra. The P–P bond length is 2.20 Å. In the seventeenth P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form PAgP3 tetrahedra that share a cornercorner with one AgP4 tetrahedra and corners with nine PAgP3 tetrahedra. In the eighteenth P+0.30- site, P+0.30- is bonded in a trigonal non-coplanar geometry to three P+0.30- atoms. In the nineteenth P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form distorted PAgP3 tetrahedra that share a cornercorner with one IAg3Hg tetrahedra, corners with three AgP4 tetrahedra, and corners with six PAgP3 tetrahedra. In the twentieth P+0.30- site, P+0.30- is bonded to one Ag1+ and three P+0.30- atoms to form PAgP3 tetrahedra that share a cornercorner with one IAg3Hg tetrahedra, corners with three AgP4 tetrahedra, and corners with six PAg2P2 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to one Ag1+ and one Hg2+ atom. In the second I1- site, I1- is bonded to three Ag1+ and one Hg2+ atom to form distorted IAg3Hg tetrahedra that share corners with ten PAg2P2 tetrahedra.