DOI: 10.17188/1263444
title: Materials Data on Li47Mn5As19 by Materials Project

description: Li47Mn5As19 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are forty-seven 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 MnAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.71 Å) Li–As bond lengths. In the second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent MnAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, edges with three equivalent LiAs4 tetrahedra, and edges with three equivalent MnAs4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.75 Å) Li–As bond lengths. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent MnAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, and edges with six MnAs4 tetrahedra. There are one shorter (2.57 Å) and three longer (2.64 Å) Li–As bond lengths. In the fourth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with four MnAs4 tetrahedra, corners with twelve LiAs4 tetrahedra, and edges with six MnAs4 tetrahedra. There are three shorter (2.64 Å) and one longer (2.65 Å) Li–As bond lengths. In the fifth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with six LiAs6 octahedra, corners with three equivalent MnAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three equivalent LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are three shorter (2.58 Å) and one longer (2.88 Å) Li–As bond lengths. In the sixth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with four MnAs4 tetrahedra, corners with twelve LiAs4 tetrahedra, and edges with six MnAs4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.64 Å) Li–As bond lengths. In the seventh Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with twelve LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with four LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are three shorter (2.64 Å) and one longer (2.71 Å) Li–As bond lengths. In the eighth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with six equivalent LiAs6 octahedra, a cornercorner with one MnAs4 tetrahedra, corners with fifteen LiAs4 tetrahedra, edges with three equivalent LiAs4 tetrahedra, edges with three equivalent MnAs4 tetrahedra, and a faceface with one LiAs6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.59 Å) and three longer (2.67 Å) Li–As bond lengths. In the ninth Li1+ site, Li1+ is bonded to six As3- atoms to form distorted LiAs6 octahedra that share corners with three equivalent LiAs6 octahedra, corners with three equivalent MnAs4 tetrahedra, corners with twenty-one LiAs4 tetrahedra, edges with nine LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.00 Å) and three longer (3.10 Å) Li–As bond lengths. In the tenth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with nine LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with four LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are three shorter (2.63 Å) and one longer (2.69 Å) Li–As bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with nine LiAs6 octahedra, a cornercorner with one MnAs4 tetrahedra, corners with fifteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with four LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are one shorter (2.62 Å) and three longer (2.65 Å) Li–As bond lengths. In the twelfth Li1+ site, Li1+ is bonded to six As3- atoms to form distorted LiAs6 octahedra that share corners with six LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with twelve LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (3.02 Å) and three longer (3.11 Å) Li–As bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to six As3- atoms to form distorted LiAs6 octahedra that share corners with three equivalent LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with nine LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.01 Å) and three longer (3.10 Å) Li–As bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with twelve LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with four LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are one shorter (2.64 Å) and three longer (2.66 Å) Li–As bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with six equivalent LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and a faceface with one LiAs6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.63 Å) and one longer (2.70 Å) Li–As bond lengths. In the sixteenth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with six LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three equivalent LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are one shorter (2.62 Å) and three longer (2.66 Å) Li–As bond lengths. In the seventeenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are three shorter (3.01 Å) and three longer (3.11 Å) Li–As bond lengths. In the eighteenth Li1+ site, Li1+ is bonded to four As3- 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 three shorter (2.63 Å) and one longer (2.69 Å) Li–As bond lengths. In the nineteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. All Li–As bond lengths are 2.95 Å. In the twentieth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.59 Å) and three longer (2.67 Å) Li–As bond lengths. In the twenty-first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. All Li–As bond lengths are 2.95 Å. In the twenty-second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent LiAs6 octahedra, corners with three equivalent MnAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three equivalent LiAs6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.58 Å) and three longer (2.67 Å) Li–As bond lengths. In the twenty-third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent MnAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, edges with three equivalent LiAs4 tetrahedra, and edges with three equivalent MnAs4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.67 Å) Li–As bond lengths. In the twenty-fourth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with six equivalent LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and a faceface with one LiAs6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.61 Å) and three longer (2.66 Å) Li–As bond lengths. In the twenty-fifth Li1+ site, Li1+ is bonded to six As3- atoms to form distorted LiAs6 octahedra that share corners with three equivalent MnAs4 tetrahedra, corners with twenty-one LiAs4 tetrahedra, edges with six equivalent LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. There are three shorter (3.02 Å) and three longer (3.09 Å) Li–As bond lengths. In the twenty-sixth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with six equivalent LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with three equivalent LiAs4 tetrahedra, edges with three equivalent MnAs4 tetrahedra, and a faceface with one LiAs6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.60 Å) and three longer (2.64 Å) Li–As bond lengths. In the twenty-seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are three shorter (3.00 Å) and three longer (3.10 Å) Li–As bond lengths. In the twenty-eighth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.66 Å) Li–As bond lengths. In the twenty-ninth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent LiAs6 octahedra, a cornercorner with one MnAs4 tetrahedra, corners with fifteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three equivalent LiAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.63 Å) and one longer (2.69 Å) Li–As bond lengths. In the thirtieth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.63 Å) and one longer (2.69 Å) Li–As bond lengths. In the thirty-first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are three shorter (3.01 Å) and three longer (3.11 Å) Li–As bond lengths. In the thirty-second Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.66 Å) Li–As bond lengths. In the thirty-third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are three shorter (3.00 Å) and three longer (3.11 Å) Li–As bond lengths. In the thirty-fourth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.69 Å) Li–As bond lengths. In the thirty-fifth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.66 Å) Li–As bond lengths. In the thirty-sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are three shorter (3.00 Å) and three longer (3.10 Å) Li–As bond lengths. In the thirty-seventh Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are one shorter (2.60 Å) and three longer (2.66 Å) Li–As bond lengths. In the thirty-eighth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.69 Å) Li–As bond lengths.