Materials Data on CdHgSeO6 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1715768· OSTI ID:1715768

HgCdSeO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.05 Å. Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with four equivalent SeO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.35 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Hg and one Cd atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cd and one Se 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: 1715768
• Report Number(s): mp-1190127
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Hg-O-Se
CdHgSeO6
crystal structure