DOI: 10.17188/1206936
title: Materials Data on Li31Zr2Sb13 by Materials Project

description: Li31Zr2Sb13 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirty-one inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with three equivalent ZrSb4 tetrahedra, corners with thirteen LiSb4 tetrahedra, and edges with six ZrSb4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–Sb bond distances ranging from 2.85–2.97 Å. In the second Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with six LiSb6 octahedra, corners with three equivalent ZrSb4 tetrahedra, corners with thirteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.78 Å) and one longer (2.90 Å) Li–Sb bond lengths. In the third Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with nine LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with four LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are one shorter (2.80 Å) and three longer (2.86 Å) Li–Sb bond lengths. In the fourth Li1+ site, Li1+ is bonded to six Sb3- atoms to form LiSb6 octahedra that share corners with three equivalent LiSb6 octahedra, corners with three equivalent ZrSb4 tetrahedra, corners with twenty-one LiSb4 tetrahedra, edges with nine LiSb6 octahedra, and faces with eight LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–Sb bond distances ranging from 3.18–3.31 Å. In the fifth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with six equivalent LiSb6 octahedra, a cornercorner with one ZrSb4 tetrahedra, corners with fifteen LiSb4 tetrahedra, edges with three equivalent LiSb4 tetrahedra, edges with three equivalent ZrSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.84 Å) and one longer (2.85 Å) Li–Sb bond lengths. In the sixth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with six equivalent LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.78 Å) and three longer (2.85 Å) Li–Sb bond lengths. In the seventh Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with nine LiSb6 octahedra, a cornercorner with one ZrSb4 tetrahedra, corners with fifteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with four LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are three shorter (2.80 Å) and one longer (2.83 Å) Li–Sb bond lengths. In the eighth Li1+ site, Li1+ is bonded to six Sb3- atoms to form distorted LiSb6 octahedra that share corners with three equivalent LiSb6 octahedra, corners with twenty-four LiSb4 tetrahedra, edges with nine LiSb6 octahedra, and faces with eight LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–Sb bond distances ranging from 3.19–3.38 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent Sb3- atoms. All Li–Sb bond lengths are 3.14 Å. In the tenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with six LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Li–Sb bond distances ranging from 2.81–2.94 Å. In the eleventh Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are one shorter (2.82 Å) and three longer (2.92 Å) Li–Sb bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.85 Å) Li–Sb bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, and edges with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–Sb bond distances ranging from 2.77–3.02 Å. In the fourteenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.80–2.85 Å. In the fifteenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.88–2.90 Å. In the sixteenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.81–2.85 Å. In the seventeenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.88–2.90 Å. In the eighteenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.85 Å) Li–Sb bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, and edges with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–Sb bond distances ranging from 2.77–3.03 Å. In the twentieth Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are one shorter (2.81 Å) and three longer (2.92 Å) Li–Sb bond lengths. In the twenty-first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent Sb3- atoms. All Li–Sb bond lengths are 3.13 Å. In the twenty-second Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.81 Å) and one longer (2.92 Å) Li–Sb bond lengths. In the twenty-third Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with six equivalent LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.77 Å) and three longer (2.85 Å) Li–Sb bond lengths. In the twenty-fourth Li1+ site, Li1+ is bonded to six Sb3- atoms to form distorted LiSb6 octahedra that share corners with twenty-four LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, and faces with eight LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 3.19–3.37 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with nine LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Li–Sb bond distances ranging from 2.81–2.92 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.79 Å) and three longer (2.86 Å) Li–Sb bond lengths. In the twenty-seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent Sb3- atoms. All Li–Sb bond lengths are 3.18 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with three equivalent ZrSb4 tetrahedra, corners with thirteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Li–Sb bond distances ranging from 2.78–2.92 Å. In the twenty-ninth Li1+ site, Li1+ is bonded to six Sb3- atoms to form distorted LiSb6 octahedra that share corners with six equivalent ZrSb4 tetrahedra, corners with eighteen LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, a faceface with one ZrSb4 tetrahedra, and faces with seven LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 3.15–3.36 Å. In the thirtieth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with nine LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are one shorter (2.77 Å) and three longer (2.87 Å) Li–Sb bond lengths. In the thirty-first Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with three equivalent ZrSb4 tetrahedra, corners with thirteen LiSb4 tetrahedra, edges with three equivalent LiSb4 tetrahedra, edges with three equivalent ZrSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.80 Å) and one longer (2.87 Å) Li–Sb bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four Sb3- atoms to form ZrSb4 tetrahedra that share corners with six equivalent LiSb6 octahedra, corners with seven LiSb4 tetrahedra, corners with nine ZrSb4 tetrahedra, edges with six LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.85 Å) and three longer (2.90 Å) Zr–Sb bond lengths. In the second Zr4+ site, Zr4+ is bonded to four Sb3- atoms to form ZrSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with seven LiSb4 tetrahedra, corners with nine ZrSb4 tetrahedra, and edges with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.83 Å) and three longer (2.85 Å) Zr–Sb bond lengths. There are thirteen inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight Li1+ and three equivalent Zr4+ atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to four Li1+ and four Zr4+ atoms. In the third Sb3- site, Sb3- is bonded in a body-centered cubic geometry to ten Li1+ and one Zr4+ atom. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms. In the fifth Sb3- site, Sb3- is bonded in a distorted body-centered cubic geometry to fourteen Li1+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms. In the seventh Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the eighth Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the ninth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms. In the tenth Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the eleventh Sb3- s