Materials Data on Li5GeAs3 by Materials Project
Li5GeAs3 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.66 Å. In the second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent GeAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.65 Å. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.78 Å. In the fourth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.65 Å. In the fifth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.77 Å. In the sixth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent GeAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.65 Å. In the seventh Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.81 Å. In the eighth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.78 Å. In the ninth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.66 Å. In the tenth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.65 Å) Li–As bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.75 Å. In the second Ge4+ site, Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.74 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the second As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the third As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the fourth As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two Ge4+ atoms. In the fifth As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the sixth As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two Ge4+ atoms.
- 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:
- 1282900
- Report Number(s):
- mp-675964
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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