DOI: 10.17188/1206848
title: Materials Data on Li31Zr2P13 by Materials Project

description: Li31Zr2P13 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 P3- atoms to form LiP4 tetrahedra that share corners with three equivalent ZrP4 tetrahedra, corners with thirteen LiP4 tetrahedra, and edges with six LiP4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.67 Å) Li–P bond lengths. In the second Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent ZrP4 tetrahedra, corners with thirteen LiP4 tetrahedra, and edges with six ZrP4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.72 Å) Li–P bond lengths. In the third Li1+ site, Li1+ is bonded in a 10-coordinate geometry to four Li1+ and six P3- atoms. There are one shorter (2.45 Å) and three longer (2.53 Å) Li–Li bond lengths. There are three shorter (2.84 Å) and three longer (3.03 Å) Li–P bond lengths. In the fourth Li1+ site, Li1+ is bonded to one Li1+ and four P3- atoms to form distorted LiLiP4 tetrahedra that share corners with fifteen LiP4 tetrahedra, edges with three equivalent LiP4 tetrahedra, and faces with three equivalent LiLi3P4 tetrahedra. There are one shorter (2.51 Å) and three longer (2.60 Å) Li–P bond lengths. In the fifth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share a cornercorner with one ZrP4 tetrahedra, corners with fifteen LiP4 tetrahedra, edges with three equivalent LiP4 tetrahedra, and edges with three equivalent ZrP4 tetrahedra. There are three shorter (2.54 Å) and one longer (2.64 Å) Li–P bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent P3- atoms. All Li–P bond lengths are 2.87 Å. In the seventh Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with sixteen LiLiP4 tetrahedra and edges with three equivalent LiP4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.59 Å) Li–P bond lengths. In the eighth Li1+ site, Li1+ is bonded to three equivalent Li1+ and four P3- atoms to form LiLi3P4 tetrahedra that share a cornercorner with one ZrP4 tetrahedra, corners with nine LiLiP4 tetrahedra, edges with nine LiP4 tetrahedra, and faces with three equivalent LiLiP4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.59 Å) Li–P bond lengths. In the ninth Li1+ site, Li1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing LiP4 tetrahedra. There are one shorter (2.53 Å) and three longer (2.67 Å) Li–P bond lengths. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent P3- atoms. All Li–P bond lengths are 2.82 Å. In the eleventh Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with thirteen LiP4 tetrahedra and edges with six LiLiP4 tetrahedra. There are three shorter (2.53 Å) and one longer (2.72 Å) Li–P bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing LiP4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.59 Å) Li–P bond lengths. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are three shorter (2.47 Å) and one longer (2.91 Å) Li–P bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing LiP4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.58 Å) Li–P bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing LiP4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.69 Å) Li–P bond lengths. In the sixteenth Li1+ site, Li1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing LiP4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.68 Å) Li–P bond lengths. In the seventeenth Li1+ site, Li1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing LiP4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.58 Å) Li–P bond lengths. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are three shorter (2.47 Å) and one longer (2.93 Å) Li–P bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing LiP4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.59 Å) Li–P bond lengths. In the twentieth Li1+ site, Li1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing LiP4 tetrahedra. There are one shorter (2.53 Å) and three longer (2.67 Å) Li–P bond lengths. In the twenty-first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent P3- atoms. All Li–P bond lengths are 2.81 Å. In the twenty-second Li1+ site, Li1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing LiP4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.71 Å) Li–P bond lengths. In the twenty-third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three equivalent P3- atoms. All Li–P bond lengths are 2.85 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with sixteen LiP4 tetrahedra and edges with six LiLiP4 tetrahedra. There are three shorter (2.53 Å) and one longer (2.70 Å) Li–P bond lengths. In the twenty-fifth Li1+ site, Li1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing LiP4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.60 Å) Li–P bond lengths. In the twenty-sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Li1+ and three equivalent P3- atoms. The Li–Li bond length is 2.47 Å. All Li–P bond lengths are 2.85 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent ZrP4 tetrahedra, corners with thirteen LiP4 tetrahedra, and edges with six LiLiP4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.69 Å) Li–P bond lengths. In the twenty-eighth Li1+ site, Li1+ is bonded to one Li1+ and four P3- atoms to form a mixture of distorted corner and edge-sharing LiLiP4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.60 Å) Li–P bond lengths. In the twenty-ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Li1+ and three equivalent P3- atoms. The Li–Li bond length is 2.41 Å. All Li–P bond lengths are 2.80 Å. In the thirtieth Li1+ site, Li1+ is bonded to one Li1+ and four P3- atoms to form a mixture of distorted corner and edge-sharing LiLiP4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.61 Å) Li–P bond lengths. In the thirty-first Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent ZrP4 tetrahedra, corners with thirteen LiP4 tetrahedra, edges with three equivalent LiP4 tetrahedra, and edges with three equivalent ZrP4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.57 Å) Li–P bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four P3- atoms to form ZrP4 tetrahedra that share corners with seven LiP4 tetrahedra, corners with nine ZrP4 tetrahedra, and edges with six LiP4 tetrahedra. There are one shorter (2.57 Å) and three longer (2.63 Å) Zr–P bond lengths. In the second Zr4+ site, Zr4+ is bonded to four P3- atoms to form ZrP4 tetrahedra that share corners with seven LiP4 tetrahedra, corners with nine ZrP4 tetrahedra, and edges with six LiP4 tetrahedra. There are one shorter (2.56 Å) and three longer (2.57 Å) Zr–P bond lengths. There are thirteen inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to five Li1+ and three equivalent Zr4+ atoms. In the second P3- site, P3- is bonded in a body-centered cubic geometry to four Li1+ and four Zr4+ atoms. In the third P3- site, P3- is bonded in a body-centered cubic geometry to ten Li1+ and one Zr4+ atom. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms. In the fifth P3- site, P3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms. In the sixth P3- site, P3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms. In the seventh P3- site, P3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the eighth P3- site, P3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the ninth P3- site, P3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the tenth P3- site, P3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms. In the eleventh P3- site, P3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms. In the twelfth P3- site, P3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms. In the thirteenth P3- site, P3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms.