ZrHg3(SeBr3)2 crystallizes in the monoclinic P2_1/c space group. Zr(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form ZrBr6 octahedra that share corners with four equivalent Hg(2)Se2Br4 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to two equivalent Se(1) atoms. In the second Hg site, Hg(2) is bonded to two equivalent Se(1), two equivalent Br(1), and two equivalent Br(3) atoms to form distorted HgSe2Br4 octahedra that share corners with four equivalent Zr(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. Se(1) is bonded in a trigonal non-coplanar geometry to one Hg(2) and two equivalent Hg(1) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Hg(2) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Zr(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to one Zr(1) and one Hg(2) atom.
ZrHg3(SeBr3)2 crystallizes in the monoclinic P2_1/c space group. Zr(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form ZrBr6 octahedra that share corners with four equivalent Hg(2)Se2Br4 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. Both Zr(1)-Br(1) bond lengths are 2.64 Å. Both Zr(1)-Br(2) bond lengths are 2.65 Å. Both Zr(1)-Br(3) bond lengths are 2.67 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to two equivalent Se(1) atoms. Both Hg(1)-Se(1) bond lengths are 2.56 Å. In the second Hg site, Hg(2) is bonded to two equivalent Se(1), two equivalent Br(1), and two equivalent Br(3) atoms to form distorted HgSe2Br4 octahedra that share corners with four equivalent Zr(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. Both Hg(2)-Se(1) bond lengths are 2.59 Å. Both Hg(2)-Br(1) bond lengths are 3.24 Å. Both Hg(2)-Br(3) bond lengths are 3.18 Å. Se(1) is bonded in a trigonal non-coplanar geometry to one Hg(2) and two equivalent Hg(1) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Hg(2) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Zr(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to one Zr(1) and one Hg(2) atom.