Materials Data on MgAs4 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1292557· OSTI ID:1292557

MgAs4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Mg2+ is bonded to six As+0.50- atoms to form MgAs6 octahedra that share corners with four equivalent MgAs6 octahedra and corners with fourteen AsMgAs3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mg–As bond distances ranging from 2.75–2.97 Å. There are two inequivalent As+0.50- sites. In the first As+0.50- site, As+0.50- is bonded to one Mg2+ and three As+0.50- atoms to form distorted AsMgAs3 tetrahedra that share corners with five equivalent MgAs6 octahedra and corners with nine AsMgAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 52–78°. There are a spread of As–As bond distances ranging from 2.46–2.51 Å. In the second As+0.50- site, As+0.50- is bonded to two equivalent Mg2+ and two equivalent As+0.50- atoms to form distorted AsMg2As2 tetrahedra that share corners with two equivalent MgAs6 octahedra and corners with fourteen AsMgAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°.

• 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: 1292557
• Report Number(s): mp-7623
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Mg
MgAs4
crystal structure