Materials Data on SnHg7(P2Br3)2 by Materials Project
Hg7Sn(P2Br3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two P3- and three Br1- atoms to form distorted HgP2Br3 square pyramids that share corners with three equivalent HgP2Br4 octahedra, corners with two equivalent HgP2Br3 square pyramids, a cornercorner with one PHg3P tetrahedra, an edgeedge with one HgP2Br4 octahedra, and edges with two equivalent HgP2Br3 square pyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are one shorter (2.48 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.01–3.45 Å. In the second Hg2+ site, Hg2+ is bonded to two P3- and four Br1- atoms to form distorted HgP2Br4 octahedra that share corners with two equivalent HgP2Br4 octahedra, corners with three equivalent HgP2Br3 square pyramids, a cornercorner with one PHg3P tetrahedra, edges with four equivalent HgP2Br4 octahedra, and an edgeedge with one HgP2Br3 square pyramid. The corner-sharing octahedral tilt angles are 30°. There are one shorter (2.47 Å) and one longer (2.48 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.14–3.48 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two P3- atoms. Both Hg–P bond lengths are 2.42 Å. Sn4+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All Sn–Br bond lengths are 2.76 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 trigonal pyramids. In the second P3- site, P3- is bonded to four Hg2+ atoms to form PHg4 tetrahedra that share corners with three equivalent PHg3P tetrahedra and a cornercorner with one PHg4 trigonal pyramid. In the third P3- site, P3- is bonded to three equivalent Hg2+ and one P3- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Br4 octahedra and corners with three equivalent PHg4 trigonal pyramids. The corner-sharing octahedral tilt angles are 69°. The P–P bond length is 2.21 Å. In the fourth P3- site, P3- is bonded to three equivalent Hg2+ and one P3- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Br3 square pyramids and corners with three equivalent PHg4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ and one Sn4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Hg2+ atoms.