DOI: 10.17188/1263375
title: Materials Data on Hg7(Sb2Br3)2 by Materials Project

description: Hg7Sb4Br6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two mercury molecules and one Hg27(Sb2Br3)8 framework. In the Hg27(Sb2Br3)8 framework, there are fourteen inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.86–2.91 Å. In the second Hg2+ site, Hg2+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.88 Å) and two longer (2.91 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Sb2- and two Br1- atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) Hg–Sb bond lengths. There are one shorter (2.81 Å) and one longer (2.87 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Sb2- and two Br1- atoms. Both Hg–Sb bond lengths are 2.76 Å. There are one shorter (3.09 Å) and one longer (3.10 Å) Hg–Br bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two Sb2- and two Br1- atoms. Both Hg–Sb bond lengths are 2.78 Å. There are one shorter (3.04 Å) and one longer (3.12 Å) Hg–Br bond lengths. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Sb2- and two Br1- atoms. There are one shorter (2.75 Å) and one longer (2.76 Å) Hg–Sb bond lengths. There are one shorter (3.06 Å) and one longer (3.08 Å) Hg–Br bond lengths. In the seventh Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two Sb2- and two Br1- atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Hg–Sb bond lengths. There are one shorter (3.06 Å) and one longer (3.10 Å) Hg–Br bond lengths. In the eighth Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two Sb2- and two Br1- atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Sb bond lengths. There are one shorter (3.02 Å) and one longer (3.06 Å) Hg–Br bond lengths. In the ninth Hg2+ site, Hg2+ is bonded to two Sb2- and two Br1- atoms to form distorted HgSb2Br2 trigonal pyramids that share corners with two SbHg3Sb tetrahedra. There are one shorter (2.79 Å) and one longer (2.80 Å) Hg–Sb bond lengths. There are one shorter (2.84 Å) and one longer (2.89 Å) Hg–Br bond lengths. In the tenth Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two Sb2- and two Br1- atoms. Both Hg–Sb bond lengths are 2.76 Å. Both Hg–Br bond lengths are 3.07 Å. In the eleventh Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Sb2- and two Br1- atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Hg–Sb bond lengths. There are one shorter (3.09 Å) and one longer (3.15 Å) Hg–Br bond lengths. In the twelfth Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two Sb2- and two Br1- atoms. Both Hg–Sb bond lengths are 2.76 Å. There are one shorter (3.03 Å) and one longer (3.07 Å) Hg–Br bond lengths. In the thirteenth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Sb2- and two Br1- atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Hg–Sb bond lengths. There are one shorter (2.83 Å) and one longer (2.97 Å) Hg–Br bond lengths. In the fourteenth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Sb2- and two Br1- atoms. Both Hg–Sb bond lengths are 2.76 Å. There are one shorter (3.08 Å) and one longer (3.10 Å) Hg–Br bond lengths. There are eight inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share corners with three SbHg3Sb tetrahedra and a cornercorner with one HgSb2Br2 trigonal pyramid. The Sb–Sb bond length is 2.82 Å. In the second Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.83 Å. In the third Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form distorted corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.84 Å. In the fourth Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.82 Å. In the fifth Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share corners with three SbHg3Sb tetrahedra and a cornercorner with one HgSb2Br2 trigonal pyramid. In the sixth Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form corner-sharing SbHg3Sb tetrahedra. In the seventh Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form corner-sharing SbHg3Sb tetrahedra. In the eighth Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form corner-sharing SbHg3Sb tetrahedra. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Hg2+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the tenth Br1- site, Br1- is bonded in an L-shaped geometry to two Hg2+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms.