Materials Data on Cr2HgSe3S by Materials Project

Abstract

Cr2HgSe3S is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to five Se2- and one S2- atom to form CrSe5S octahedra that share corners with six HgSe2S2 tetrahedra and edges with six CrSe5S octahedra. There are four shorter (2.54 Å) and one longer (2.56 Å) Cr–Se bond lengths. The Cr–S bond length is 2.45 Å. In the second Cr3+ site, Cr3+ is bonded to four Se2- and two equivalent S2- atoms to form CrSe4S2 octahedra that share corners with six HgSe2S2 tetrahedra and edges with six CrSe5S octahedra. There are a spread of Cr–Se bond distances ranging from 2.54–2.57 Å. Both Cr–S bond lengths are 2.46 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form HgSe2S2 tetrahedra that share corners with twelve CrSe5S octahedra. The corner-sharing octahedra tilt angles range from 57–63°. Both Hg–Se bond lengths are 2.69 Å. Both Hg–S bond lengths are 2.62 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with twelve CrSe5S octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are two shorter (2.64 Å) and two longer (2.65 Å) Hg–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cr3+ and one Hg2+ atom to form distorted SeCr3Hg trigonal pyramids that share corners with two equivalent SCr3Hg tetrahedra, corners with nine SeCr3Hg tetrahedra, a cornercorner with one SeCr3Hg trigonal pyramid, edges with two equivalent SCr3Hg tetrahedra, and an edgeedge with one SeCr3Hg trigonal pyramid. In the second Se2- site, Se2- is bonded to three Cr3+ and one Hg2+ atom to form distorted SeCr3Hg tetrahedra that share corners with three SeCr3Hg tetrahedra, corners with five equivalent SCr3Hg tetrahedra, corners with four equivalent SeCr3Hg trigonal pyramids, and edges with three SeCr3Hg tetrahedra. In the third Se2- site, Se2- is bonded to three Cr3+ and one Hg2+ atom to form distorted SeCr3Hg tetrahedra that share corners with three SeCr3Hg tetrahedra, corners with four equivalent SCr3Hg tetrahedra, corners with five equivalent SeCr3Hg trigonal pyramids, and edges with three SeCr3Hg tetrahedra. S2- is bonded to three Cr3+ and one Hg2+ atom to form distorted SCr3Hg tetrahedra that share a cornercorner with one SCr3Hg tetrahedra, corners with nine SeCr3Hg tetrahedra, corners with two equivalent SeCr3Hg trigonal pyramids, an edgeedge with one SCr3Hg tetrahedra, and edges with two equivalent SeCr3Hg trigonal pyramids.