Materials Data on MgHg4Te5 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1739525· OSTI ID:1739525

MgHg4Te5 is Lavarevi\'{c}ite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Te2- atoms to form MgTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with eight equivalent HgTe4 tetrahedra. All Mg–Te bond lengths are 2.83 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with eight HgTe4 tetrahedra. There are two shorter (2.88 Å) and two longer (2.89 Å) Hg–Te bond lengths. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. All Hg–Te bond lengths are 2.88 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four equivalent Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the second Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the third Te2- site, Te2- is bonded to two equivalent Mg2+ and two equivalent Hg2+ atoms to form corner-sharing TeMg2Hg2 tetrahedra.

• 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: 1739525
• Report Number(s): mp-1221973
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hg-Mg-Te
MgHg4Te5
crystal structure