Materials Data on Hg9P5I6 by Materials Project

Abstract

Hg9P5I6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Hg+1.44+ sites. In the first Hg+1.44+ site, Hg+1.44+ is bonded in a 6-coordinate geometry to two P+1.40- and four I1- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.48–3.65 Å. In the second Hg+1.44+ site, Hg+1.44+ is bonded in a 6-coordinate geometry to two P+1.40- and four I1- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.52–3.84 Å. In the third Hg+1.44+ site, Hg+1.44+ is bonded in a 1-coordinate geometry to one Hg+1.44+, one P+1.40-, and three I1- atoms. The Hg–Hg bond length is 2.64 Å. The Hg–P bond length is 2.51 Å. There are a spread of Hg–I bond distances ranging from 3.68–3.86 Å. In the fourth Hg+1.44+ site, Hg+1.44+ is bonded to two P+1.40- and three I1- atoms to form distorted HgP2I3 trigonal bipyramids that share a cornercorner with one HgP2I4 octahedra, corners with two PHg3P tetrahedra, and corners with two equivalent HgPI4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. Both Hg–P bond lengths are 2.47 Å. There are a spread of Hg–I bond distances ranging from 3.17–3.60 Å. In the fifth Hg+1.44+ site, Hg+1.44+ is bonded in a 3-coordinate geometry to two P+1.40- and three I1- atoms. There are one shorter (2.46 Å) and one longer (2.48 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.28–3.83 Å. In the sixth Hg+1.44+ site, Hg+1.44+ is bonded to one P+1.40- and four I1- atoms to form distorted HgPI4 trigonal bipyramids that share a cornercorner with one HgP2I4 octahedra, a cornercorner with one PHg3P tetrahedra, corners with two equivalent HgP2I3 trigonal bipyramids, and an edgeedge with one HgP2I4 octahedra. The corner-sharing octahedral tilt angles are 64°. The Hg–P bond length is 2.50 Å. There are a spread of Hg–I bond distances ranging from 2.75–3.65 Å. In the seventh Hg+1.44+ site, Hg+1.44+ is bonded in a rectangular see-saw-like geometry to two P+1.40- and two I1- atoms. Both Hg–P bond lengths are 2.49 Å. There are one shorter (3.08 Å) and one longer (3.15 Å) Hg–I bond lengths. In the eighth Hg+1.44+ site, Hg+1.44+ is bonded in a 5-coordinate geometry to two P+1.40- and three I1- atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.03–3.51 Å. In the ninth Hg+1.44+ site, Hg+1.44+ is bonded to two equivalent P+1.40- and four I1- atoms to form distorted HgP2I4 octahedra that share corners with two equivalent PHg3P tetrahedra, corners with two equivalent HgP2I3 trigonal bipyramids, and edges with two equivalent HgPI4 trigonal bipyramids. Both Hg–P bond lengths are 2.52 Å. There are two shorter (3.43 Å) and two longer (3.48 Å) Hg–I bond lengths. In the tenth Hg+1.44+ site, Hg+1.44+ is bonded to two equivalent P+1.40- and four I1- atoms to form distorted corner-sharing HgP2I4 octahedra. Both Hg–P bond lengths are 2.45 Å. There are two shorter (3.64 Å) and two longer (3.65 Å) Hg–I bond lengths. There are five inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded to four Hg+1.44+ atoms to form corner-sharing PHg4 tetrahedra. In the second P+1.40- site, P+1.40- is bonded to three Hg+1.44+ and one P+1.40- atom to form PHg3P tetrahedra that share corners with three PHg4 tetrahedra and a cornercorner with one HgP2I3 trigonal bipyramid. The P–P bond length is 2.19 Å. In the third P+1.40- site, P+1.40- is bonded to three Hg+1.44+ and one P+1.40- atom to form PHg3P tetrahedra that share corners with two PHg3P tetrahedra and a cornercorner with one HgP2I3 trigonal bipyramid. The P–P bond length is 2.19 Å. In the fourth P+1.40- site, P+1.40- is bonded to three Hg+1.44+ and one P+1.40- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2I4 octahedra, corners with three PHg4 tetrahedra, and a cornercorner with one HgPI4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 70°. In the fifth P+1.40- site, P+1.40- is bonded to three Hg+1.44+ and one P+1.40- atom to form corner-sharing PHg3P tetrahedra. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Hg+1.44+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Hg+1.44+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four Hg+1.44+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four Hg+1.44+ atoms. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to five Hg+1.44+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to five Hg+1.44+ atoms.