Materials Data on Li5MnV3O8 by Materials Project

Abstract

Li5V3MnO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.88 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.39 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.09–2.38 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.39 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.10–2.40 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.10–2.40 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the eleventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.10–2.40 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. In the fifteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.88 Å. In the sixteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.88 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.10–2.39 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.09–2.39 Å. In the twentieth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.88 Å. There are twelve inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.05–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.05–2.12 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.04–2.12 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.05–2.12 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.06–2.12 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.06–2.11 Å. In the seventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.06–2.11 Å. In the eighth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.05–2.12 Å. In the ninth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.06–2.11 Å. In the tenth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.05–2.11 Å. In the eleventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.04–2.13 Å. In the twelfth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.06–2.09 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.22 Å) and two longer (2.23 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Mn–O bond distances ranging from 2.21–2.23 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are five shorter (2.22 Å) and one longer (2.23 Å) Mn–O bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Mn–O bond distances ranging from 2.21–2.23 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two V3+, and one Mn2+ atom to form distorted OLi3MnV2 octahedra that share corners with seven OLi3V3 octahedra and edges with ten OLi3MnV2 octahedra. The corner-sharing octahedra tilt