Materials Data on Hg4BiSe2Cl5 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1652278· OSTI ID:1652278

Hg4BiSe2Cl5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to one Hg2+, one Se2-, and two Cl1- atoms. The Hg–Hg bond length is 2.64 Å. The Hg–Se bond length is 2.61 Å. There are one shorter (3.31 Å) and one longer (3.51 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one Hg2+, one Se2-, and four Cl1- atoms. The Hg–Se bond length is 2.62 Å. There are a spread of Hg–Cl bond distances ranging from 3.29–3.60 Å. In the third Hg2+ site, Hg2+ is bonded to two Se2- and three Cl1- atoms to form distorted HgSe2Cl3 square pyramids that share corners with three equivalent BiCl6 octahedra and an edgeedge with one HgSe2Cl3 square pyramid. The corner-sharing octahedra tilt angles range from 45–74°. Both Hg–Se bond lengths are 2.54 Å. There are a spread of Hg–Cl bond distances ranging from 3.14–3.46 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two Se2- and four Cl1- atoms. Both Hg–Se bond lengths are 2.55 Å. There are a spread of Hg–Cl bond distances ranging from 3.02–3.53 Å. Bi1+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with two equivalent BiCl6 octahedra and corners with three equivalent HgSe2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Bi–Cl bond distances ranging from 2.65–2.90 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Hg2+ and one Bi1+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Hg2+ and one Bi1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Hg2+ and one Bi1+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Bi1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted tetrahedral geometry to three Hg2+ and one Bi1+ atom.

• 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: 1652278
• Report Number(s): mp-1194941
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Cl-Hg-Se
Hg4BiSe2Cl5
crystal structure