Materials Data on CuHgSBr by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1717099· OSTI ID:1717099

CuHgSBr crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°. Both Cu–S bond lengths are 2.25 Å. There are one shorter (2.44 Å) and one longer (3.15 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°. Both Cu–S bond lengths are 2.25 Å. There are one shorter (2.45 Å) and one longer (3.07 Å) Cu–Br bond lengths. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two S2- and four Br1- atoms. Both Hg–S bond lengths are 2.44 Å. There are two shorter (3.18 Å) and two longer (3.62 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with four equivalent CuS2Br2 trigonal pyramids, edges with four HgS2Br4 octahedra, and edges with four equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 13°. Both Hg–S bond lengths are 2.44 Å. All Hg–Br bond lengths are 3.28 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with four equivalent CuS2Br2 trigonal pyramids, edges with four HgS2Br4 octahedra, and edges with four equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 13°. Both Hg–S bond lengths are 2.45 Å. All Hg–Br bond lengths are 3.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Cu1+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 8-coordinate geometry to two Cu1+ and six Hg2+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1717099
• Report Number(s): mp-555645
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Cu-Hg-S
CuHgSBr
crystal structure