Materials Data on Li11MnAs6 by Materials Project
Li11MnAs6 is Fluorite-derived structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with three equivalent MnAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.56–2.75 Å. In the second Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.57–2.74 Å. In the third Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.57–2.59 Å. In the fourth Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.76 Å) Li–As bond lengths. In the fifth Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share a cornercorner with one MnAs4 tetrahedra, corners with fifteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.54–2.86 Å. In the sixth Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Li–As bond lengths. In the seventh Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.85 Å) Li–As bond lengths. Mn2+ is bonded to four As+2.17- atoms to form MnAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra and edges with six LiAs4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.35 Å) Mn–As bond lengths. There are three inequivalent As+2.17- sites. In the first As+2.17- site, As+2.17- is bonded in a body-centered cubic geometry to seven Li1+ and one Mn2+ atom. In the second As+2.17- site, As+2.17- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the third As+2.17- site, As+2.17- is bonded in a body-centered cubic geometry to seven Li1+ and one Mn2+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1283329
- Report Number(s):
- mp-677349
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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