Materials Data on Li17Cr6(Si2O7)6 by Materials Project

Abstract

Li17Cr6(Si2O7)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.09 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 1.92–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.93–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.88–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.92–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 1.88–2.22 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.91–2.26 Å. In the ninth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Li–O bond length. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.27–2.35 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.63 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.93–2.27 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 1.88–2.16 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 1.92–2.19 Å. There are six inequivalent Cr+3.17+ sites. In the first Cr+3.17+ site, Cr+3.17+ is bonded to six O2- atoms to form distorted CrO6 pentagonal pyramids that share corners with six LiO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.16 Å. In the second Cr+3.17+ site, Cr+3.17+ is bonded to six O2- atoms to form distorted CrO6 pentagonal pyramids that share corners with six LiO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.12 Å. In the third Cr+3.17+ site, Cr+3.17+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.02 Å. In the fourth Cr+3.17+ site, Cr+3.17+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.08 Å. In the fifth Cr+3.17+ site, Cr+3.17+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.05 Å. In the sixth Cr+3.17+ site, Cr+3.17+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share