Materials Data on Li7MnAs4 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1683431· OSTI ID:1683431

Li7MnAs4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent As+2.50- atoms. Both Li–As bond lengths are 2.46 Å. In the second Li1+ site, Li1+ is bonded to four equivalent As+2.50- atoms to form LiAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra, corners with eight LiAs4 tetrahedra, and edges with four LiAs4 tetrahedra. All Li–As bond lengths are 2.75 Å. In the third Li1+ site, Li1+ is bonded to four equivalent As+2.50- atoms to form LiAs4 tetrahedra that share corners with twelve LiAs4 tetrahedra, edges with two equivalent LiAs4 tetrahedra, and edges with two equivalent MnAs4 tetrahedra. All Li–As bond lengths are 2.59 Å. In the fourth Li1+ site, Li1+ is bonded to four equivalent As+2.50- atoms to form LiAs4 tetrahedra that share corners with eight equivalent LiAs4 tetrahedra, edges with two equivalent MnAs4 tetrahedra, and edges with four equivalent LiAs4 tetrahedra. All Li–As bond lengths are 2.52 Å. Mn3+ is bonded to four equivalent As+2.50- atoms to form MnAs4 tetrahedra that share corners with eight equivalent LiAs4 tetrahedra and edges with six LiAs4 tetrahedra. All Mn–As bond lengths are 2.34 Å. As+2.50- is bonded to six Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing AsLi6Mn hexagonal pyramids.

• 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: 1683431
• Report Number(s): mp-1222579
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Li-Mn
Li7MnAs4
crystal structure