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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hg2P3Br by Materials Project

Hg2P3Br crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Hg1+ is bonded to two P+0.33- and three equivalent Br1- atoms to form distorted HgP2Br3 trigonal bipyramids that share a cornercorner with one PHg2P2 tetrahedra, corners with twelve equivalent HgP2Br3 trigonal bipyramids, and edges with two equivalent HgP2Br3 trigonal bipyramids. 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 3.24–3.39 Å. There are two inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Hg1+ and two P+0.33- atoms. Both P–P bond lengths are 2.22 Å. In the second P+0.33- site, P+0.33- is bonded to two equivalent Hg1+ and two equivalent P+0.33- atoms to form PHg2P2 tetrahedra that share corners with four equivalent BrHg6 octahedra, corners with two equivalent HgP2Br3 trigonal bipyramids, and an edgeedge with one BrHg6 octahedra. The corner-sharing octahedra tilt angles range from 85–89°. Br1- is bonded to six equivalent Hg1+ atoms to form distorted BrHg6 octahedra that share corners with eight equivalent BrHg6 octahedra, corners with four equivalent PHg2P2 tetrahedra, edges with two equivalent BrHg6 octahedra, and an edgeedge with one PHg2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg7(P2Br3)2 by Materials Project

Hg7(P2Br3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg+1.43+ sites. In the first Hg+1.43+ site, Hg+1.43+ is bonded in a distorted square co-planar geometry to two equivalent P1- and two equivalent Br1- atoms. Both Hg–P bond lengths are 2.49 Å. Both Hg–Br bond lengths are 3.36 Å. In the second Hg+1.43+ site, Hg+1.43+ is bonded to two P1- and four Br1- atoms to form distorted HgP2Br4 pentagonal pyramids that share corners with two equivalent HgP2Br4 pentagonal pyramids, corners with two PHg3P tetrahedra, and an edgeedge with one HgP2Br4 pentagonal pyramid. There are one shorter (2.50 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.18–3.40 Å. In the third Hg+1.43+ site, Hg+1.43+ is bonded in a 5-coordinate geometry to two equivalent P1- and three Br1- atoms. 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 2.99–3.32 Å. In the fourth Hg+1.43+ site, Hg+1.43+ is bonded in a 4-coordinate geometry to one P1- and four Br1- atoms. The Hg–P bond length is 2.48 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.63 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three Hg+1.43+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2Br4 pentagonal pyramid and corners with two PHg3P tetrahedra. The P–P bond length is 2.21 Å. In the second P1- site, P1- is bonded to three Hg+1.43+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2Br4 pentagonal pyramid and corners with three PHg3P tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg+1.43+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg+1.43+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to three Hg+1.43+ atoms.

36 MATERIALS SCIENCE↗