DOI: 10.17188/1679278
title: Materials Data on Li12V3NiP4(CO7)4 by Materials Project

description: Li12V3NiP4(CO7)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.18 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two VO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 67–88°. There are a spread of Li–O bond distances ranging from 2.07–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–88°. There are a spread of Li–O bond distances ranging from 2.09–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two VO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 67–88°. There are a spread of Li–O bond distances ranging from 2.08–2.43 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–86°. There are a spread of Li–O bond distances ranging from 2.07–2.41 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.56 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.55 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 2.11–2.22 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 2.11–2.22 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 2.11–2.22 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.09–2.22 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with three VO6 octahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–61°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with three VO6 octahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–62°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–63°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one C2+ atom. In the second O2- site, O2- is bonded to three Li1+ and one C2+ atom to form edge-sharing OLi3C tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one V+4.67+, and one C2+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one C2+ atom to form edge-sharing OLi3C tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one V+4.67+, and one C2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+4.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+4.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded to two equivalent Li1+, one V+4.67+, and one P5+ atom to form distorted OLi2VP tetrahedra that share a cornercorner with one OLi2NiP trigonal pyramid and an edgeedge with one OLi3C tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V+4.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, one Ni2+, and one P5+ atom to form distorted OLi2NiP tetrahedra that share a cornercorner with one OLi2NiP trigonal pyramid and an edgeedge with one OLi3C tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+, one V+4.67+, and one P5+ atom to form distorted OLi2VP tetrahedra that share corners with two equivalent OLi2NiP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Ni2+, and one P5+ atom to form distorted corner-sharing OLi2NiP trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+, one V+4.67+, and one P5+ atom to form distorted edge-sharing OLi2VP tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V+4.67+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one V+4.67+, and one C2+ atom. In the twentieth O2- site, O2- is bonded to three Li1+ and one C2+ atom to form OLi3C tetrahedra that share corners with two equivalent OLi2NiP trigonal pyramids and an edgeedge with one OLi2VP tetrahedra. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Ni2+, and one C2+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one C2+ atom. In the twenty-third O2- site, O2- is bonded to three Li1+ and one C2+ atom to form edge-sharing OLi3C tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni2+, and one C2+ atom.