DOI: 10.17188/1206773
title: Materials Data on Li31Zr2As13 by Materials Project

description: Li31Zr2As13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are thirty-one 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 ZrAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are three shorter (2.59 Å) and one longer (2.75 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 ZrAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, and edges with six ZrAs4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.80 Å) Li–As bond lengths. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share a cornercorner with one ZrAs4 tetrahedra, corners with fifteen LiAs4 tetrahedra, edges with three equivalent LiAs4 tetrahedra, and edges with three equivalent ZrAs4 tetrahedra. There are three shorter (2.64 Å) and one longer (2.70 Å) Li–As bond lengths. In the fourth 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 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 (2.69 Å) Li–As bond lengths. In the sixth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are one shorter (2.58 Å) and three longer (2.68 Å) Li–As bond lengths. In the seventh Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share a cornercorner with one ZrAs4 tetrahedra, corners with fifteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.67 Å) Li–As bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. All Li–As bond lengths are 2.98 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. All Li–As bond lengths are 2.92 Å. In the tenth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.80 Å) Li–As bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.75 Å) Li–As bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.68 Å) Li–As bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing LiAs4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.95 Å) Li–As bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.76 Å) Li–As bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.67 Å) Li–As bond lengths. In the sixteenth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.66 Å) Li–As bond lengths. In the seventeenth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.76 Å) Li–As bond lengths. In the eighteenth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing LiAs4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.96 Å) Li–As bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are three shorter (2.64 Å) and one longer (2.69 Å) Li–As bond lengths. In the twentieth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.75 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 2.92 Å. In the twenty-second Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.79 Å) Li–As bond lengths. In the twenty-third Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.77 Å) Li–As bond lengths. In the twenty-fourth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are one shorter (2.58 Å) and three longer (2.68 Å) Li–As bond lengths. In the twenty-fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. All Li–As bond lengths are 2.96 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing LiAs4 tetrahedra. There are one shorter (2.59 Å) and three longer (2.68 Å) Li–As bond lengths. In the twenty-seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. All Li–As bond lengths are 2.96 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent ZrAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.75 Å) Li–As bond lengths. In the twenty-ninth Li1+ site, Li1+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing LiAs4 tetrahedra. There are one shorter (2.56 Å) and three longer (2.69 Å) Li–As bond lengths. In the thirtieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. All Li–As bond lengths are 2.91 Å. In the thirty-first Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent ZrAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, edges with three equivalent LiAs4 tetrahedra, and edges with three equivalent ZrAs4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.67 Å) Li–As bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four As3- atoms to form ZrAs4 tetrahedra that share corners with seven LiAs4 tetrahedra, corners with nine ZrAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are one shorter (2.66 Å) and three longer (2.72 Å) Zr–As bond lengths. In the second Zr4+ site, Zr4+ is bonded to four As3- atoms to form ZrAs4 tetrahedra that share corners with seven LiAs4 tetrahedra, corners with nine ZrAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.66 Å) Zr–As bond lengths. There are thirteen inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to five Li1+ and three equivalent Zr4+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to four Li1+ and four Zr4+ atoms. In the third As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Zr4+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms. In the sixth As3- site, As3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms. In the seventh As3- site, As3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the eighth As3- site, As3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the ninth As3- site, As3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the tenth As3- site, As3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms. In the eleventh As3- site, As3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms. In the twelfth As3- site, As3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms. In the thirteenth As3- site, As3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms.