Materials Data on Li3As7 by Materials Project

Abstract

Li3As7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As+0.43- atoms. There are a spread of Li–As bond distances ranging from 2.69–2.99 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As+0.43- atoms. There are a spread of Li–As bond distances ranging from 2.77–3.14 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven As+0.43- atoms. There are a spread of Li–As bond distances ranging from 2.64–3.11 Å. In the fourth Li1+ site, Li1+ is bonded to four As+0.43- atoms to form distorted corner-sharing LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.73–2.81 Å. In the fifth Li1+ site, Li1+ is bonded to five As+0.43- atoms to form distorted corner-sharing LiAs5 trigonal pyramids. There are a spread of Li–As bond distances ranging from 2.61–3.21 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five As+0.43- atoms. There are a spread of Li–As bond distances ranging from 2.75–3.21 Å. There are fourteen inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bonded in a 4-coordinate geometry to two Li1+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.45–2.54 Å. In the second As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to three Li1+ and two As+0.43- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) As–As bond lengths. In the third As+0.43- site, As+0.43- is bonded in a 2-coordinate geometry to three Li1+ and three As+0.43- atoms. There are one shorter (2.43 Å) and one longer (2.57 Å) As–As bond lengths. In the fourth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Li1+ and two As+0.43- atoms. There are one shorter (2.45 Å) and one longer (2.48 Å) As–As bond lengths. In the fifth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to two Li1+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.44–2.55 Å. In the sixth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Li1+ and two As+0.43- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) As–As bond lengths. In the seventh As+0.43- site, As+0.43- is bonded in a 4-coordinate geometry to one Li1+ and three As+0.43- atoms. The As–As bond length is 2.52 Å. In the eighth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three As+0.43- atoms. In the ninth As+0.43- site, As+0.43- is bonded in a distorted trigonal non-coplanar geometry to three As+0.43- atoms. The As–As bond length is 2.48 Å. In the tenth As+0.43- site, As+0.43- is bonded in a 3-coordinate geometry to three Li1+ and two As+0.43- atoms. The As–As bond length is 2.49 Å. In the eleventh As+0.43- site, As+0.43- is bonded in a distorted trigonal non-coplanar geometry to three As+0.43- atoms. The As–As bond length is 2.47 Å. In the twelfth As+0.43- site, As+0.43- is bonded in a 1-coordinate geometry to one Li1+ and three As+0.43- atoms. In the thirteenth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Li1+ and two As+0.43- atoms. In the fourteenth As+0.43- site, As+0.43- is bonded in a 4-coordinate geometry to four Li1+ and two As+0.43- atoms.