Materials Data on CdHg2SeO6 by Materials Project
Hg2CdSeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.80 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.87 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.33–2.46 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Hg2+, one Cd2+, and one Se6+ atom. In the third O2- site, O2- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form edge-sharing OCd2Hg2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, one Cd2+, and one Se6+ 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:
- 1747094
- Report Number(s):
- mp-1183876
- Country of Publication:
- United States
- Language:
- English
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