DOI: 10.17188/1695862
title: Materials Data on Li12Cu11As12 by Materials Project

description: Li12Cu11As12 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As+2.33- atoms. There are three shorter (2.76 Å) and three longer (3.05 Å) Li–As bond lengths. In the second Li1+ site, Li1+ is bonded to six As+2.33- atoms to form distorted LiAs6 octahedra that share corners with six equivalent LiAs6 octahedra, corners with six CuAs4 tetrahedra, edges with six equivalent LiAs6 octahedra, a faceface with one LiAs6 octahedra, and faces with three equivalent CuAs4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.80 Å) and three longer (2.97 Å) Li–As bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As+2.33- atoms. There are three shorter (2.79 Å) and three longer (2.95 Å) Li–As bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As+2.33- atoms. There are three shorter (2.74 Å) and three longer (2.97 Å) Li–As bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As+2.33- atoms. There are three shorter (2.66 Å) and three longer (2.71 Å) Li–As bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As+2.33- atoms. There are three shorter (2.71 Å) and three longer (2.72 Å) Li–As bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As+2.33- atoms. There are three shorter (2.70 Å) and three longer (2.72 Å) Li–As bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As+2.33- atoms. There are three shorter (2.70 Å) and three longer (2.71 Å) Li–As bond lengths. In the ninth Li1+ site, Li1+ is bonded to six As+2.33- atoms to form distorted LiAs6 octahedra that share corners with six CuAs4 tetrahedra, edges with six equivalent LiAs6 octahedra, and faces with three equivalent CuAs4 tetrahedra. There are three shorter (2.83 Å) and three longer (2.96 Å) Li–As bond lengths. In the tenth Li1+ site, Li1+ is bonded to six As+2.33- atoms to form distorted LiAs6 octahedra that share corners with six equivalent LiAs6 octahedra, corners with six CuAs4 tetrahedra, edges with six equivalent LiAs6 octahedra, a faceface with one LiAs6 octahedra, and faces with three equivalent CuAs4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.82 Å) and three longer (2.96 Å) Li–As bond lengths. In the eleventh Li1+ site, Li1+ is bonded to six As+2.33- atoms to form distorted LiAs6 octahedra that share corners with six CuAs4 tetrahedra, edges with six equivalent LiAs6 octahedra, and faces with three equivalent CuAs4 tetrahedra. There are three shorter (2.80 Å) and three longer (2.94 Å) Li–As bond lengths. In the twelfth Li1+ site, Li1+ is bonded to six As+2.33- atoms to form LiAs6 octahedra that share corners with six CuAs4 tetrahedra, edges with six equivalent LiAs6 octahedra, and faces with three equivalent CuAs4 tetrahedra. There are three shorter (2.77 Å) and three longer (2.91 Å) Li–As bond lengths. There are eleven inequivalent Cu+1.45+ sites. In the first Cu+1.45+ site, Cu+1.45+ is bonded to four As+2.33- atoms to form CuAs4 tetrahedra that share corners with three equivalent LiAs6 octahedra and corners with seven CuAs4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.48 Å) and one longer (2.62 Å) Cu–As bond lengths. In the second Cu+1.45+ site, Cu+1.45+ is bonded to four As+2.33- atoms to form distorted CuAs4 tetrahedra that share corners with six LiAs6 octahedra, corners with seven CuAs4 tetrahedra, and faces with three equivalent LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are three shorter (2.45 Å) and one longer (2.65 Å) Cu–As bond lengths. In the third Cu+1.45+ site, Cu+1.45+ is bonded to four As+2.33- atoms to form distorted CuAs4 tetrahedra that share corners with three equivalent LiAs6 octahedra and corners with seven CuAs4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (2.45 Å) and one longer (2.60 Å) Cu–As bond lengths. In the fourth Cu+1.45+ site, Cu+1.45+ is bonded to four As+2.33- atoms to form CuAs4 tetrahedra that share corners with three equivalent LiAs6 octahedra and corners with nine CuAs4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.46 Å) and one longer (2.50 Å) Cu–As bond lengths. In the fifth Cu+1.45+ site, Cu+1.45+ is bonded in a trigonal planar geometry to four As+2.33- atoms. There are three shorter (2.39 Å) and one longer (3.12 Å) Cu–As bond lengths. In the sixth Cu+1.45+ site, Cu+1.45+ is bonded in a trigonal planar geometry to three equivalent As+2.33- atoms. All Cu–As bond lengths are 2.38 Å. In the seventh Cu+1.45+ site, Cu+1.45+ is bonded in a trigonal planar geometry to four As+2.33- atoms. There are three shorter (2.38 Å) and one longer (3.16 Å) Cu–As bond lengths. In the eighth Cu+1.45+ site, Cu+1.45+ is bonded to four As+2.33- atoms to form distorted CuAs4 tetrahedra that share corners with three equivalent LiAs6 octahedra, corners with nine CuAs4 tetrahedra, and faces with three equivalent LiAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.42 Å) and one longer (2.64 Å) Cu–As bond lengths. In the ninth Cu+1.45+ site, Cu+1.45+ is bonded to four As+2.33- atoms to form distorted CuAs4 tetrahedra that share corners with three equivalent LiAs6 octahedra, corners with seven CuAs4 tetrahedra, and faces with three equivalent LiAs6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.45 Å) and one longer (2.70 Å) Cu–As bond lengths. In the tenth Cu+1.45+ site, Cu+1.45+ is bonded to four As+2.33- atoms to form distorted CuAs4 tetrahedra that share corners with six LiAs6 octahedra, corners with seven CuAs4 tetrahedra, and faces with three equivalent LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are three shorter (2.45 Å) and one longer (2.69 Å) Cu–As bond lengths. In the eleventh Cu+1.45+ site, Cu+1.45+ is bonded to four As+2.33- atoms to form distorted CuAs4 tetrahedra that share corners with three equivalent LiAs6 octahedra, corners with seven CuAs4 tetrahedra, and faces with three equivalent LiAs6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.45 Å) and one longer (2.63 Å) Cu–As bond lengths. There are twelve inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a 11-coordinate geometry to six Li1+, four Cu+1.45+, and one As+2.33- atom. The As–As bond length is 2.61 Å. In the second As+2.33- site, As+2.33- is bonded in a 11-coordinate geometry to six Li1+ and three equivalent Cu+1.45+ atoms. In the third As+2.33- site, As+2.33- is bonded in a 11-coordinate geometry to six Li1+, four Cu+1.45+, and one As+2.33- atom. The As–As bond length is 2.57 Å. In the fourth As+2.33- site, As+2.33- is bonded in a 8-coordinate geometry to six Li1+, one Cu+1.45+, and one As+2.33- atom. The As–As bond length is 2.48 Å. In the fifth As+2.33- site, As+2.33- is bonded in a 11-coordinate geometry to six Li1+ and five Cu+1.45+ atoms. In the sixth As+2.33- site, As+2.33- is bonded in a 11-coordinate geometry to six Li1+ and five Cu+1.45+ atoms. In the seventh As+2.33- site, As+2.33- is bonded in a 11-coordinate geometry to six Li1+ and five Cu+1.45+ atoms. In the eighth As+2.33- site, As+2.33- is bonded in a 10-coordinate geometry to six Li1+ and four Cu+1.45+ atoms. In the ninth As+2.33- site, As+2.33- is bonded in a 10-coordinate geometry to six Li1+, three equivalent Cu+1.45+, and one As+2.33- atom. In the tenth As+2.33- site, As+2.33- is bonded in a 10-coordinate geometry to six Li1+, three equivalent Cu+1.45+, and one As+2.33- atom. In the eleventh As+2.33- site, As+2.33- is bonded in a 10-coordinate geometry to six Li1+ and three equivalent Cu+1.45+ atoms. In the twelfth As+2.33- site, As+2.33- is bonded in a 10-coordinate geometry to six Li1+, three equivalent Cu+1.45+, and one As+2.33- atom.