DOI: 10.17188/1298667
title: Materials Data on Li7CuAs4ClO14 by Materials Project

description: Li7CuAs4O14Cl is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 2.09–2.82 Å. The Li–Cl bond length is 2.61 Å. In the second Li1+ site, Li1+ is bonded to four O2- and one Cl1- atom to form distorted LiClO4 trigonal bipyramids that share a cornercorner with one LiClO5 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 89°. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. The Li–Cl bond length is 2.40 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 1.99–2.43 Å. The Li–Cl bond length is 2.60 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. The Li–Cl bond length is 2.47 Å. In the fifth 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 1.96–2.40 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- and one Cl1- atom to form distorted LiClO5 octahedra that share corners with four AsO4 tetrahedra, a cornercorner with one LiClO4 trigonal bipyramid, an edgeedge with one CuO6 octahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.42 Å. The Li–Cl bond length is 2.43 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 2.16–2.60 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one LiClO5 octahedra, and an edgeedge with one LiClO4 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.54 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one LiClO5 octahedra, a cornercorner with one CuO6 octahedra, a cornercorner with one AsO4 tetrahedra, and corners with two equivalent LiClO4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent LiClO5 octahedra, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one LiClO4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one LiClO5 octahedra, corners with two equivalent CuO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–74°. There are a spread of As–O bond distances ranging from 1.71–1.83 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one AsO4 tetrahedra, a cornercorner with one LiClO4 trigonal bipyramid, and an edgeedge with one LiClO5 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one As5+ atom to form distorted OLi3As tetrahedra that share corners with five OLi3As tetrahedra, a cornercorner with one OLi2CuAs trigonal pyramid, an edgeedge with one OLi3As tetrahedra, and an edgeedge with one ClLi5 trigonal bipyramid. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Cu2+, and one As5+ atom to form distorted OLi2CuAs trigonal pyramids that share corners with six OLi3As tetrahedra, a cornercorner with one ClLi5 trigonal bipyramid, and corners with two equivalent OLi2CuAs trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+, one Cu2+, and one As5+ atom to form distorted OLi2CuAs tetrahedra that share corners with six OLi3As tetrahedra, corners with two equivalent ClLi5 trigonal bipyramids, and corners with two OLi2CuAs trigonal pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and one As5+ atom to form distorted OLi3As tetrahedra that share corners with four OLi3As tetrahedra, corners with two equivalent ClLi5 trigonal bipyramids, a cornercorner with one OLi2CuAs trigonal pyramid, and an edgeedge with one OLi3As tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two As5+ atoms. In the eighth O2- site, O2- is bonded to three Li1+ and one As5+ atom to form distorted OLi3As tetrahedra that share corners with two OLi3As tetrahedra, corners with two equivalent ClLi5 trigonal bipyramids, a cornercorner with one OLi2CuAs trigonal pyramid, and edges with two OLi3As tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two As5+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+, one Cu2+, and one As5+ atom to form distorted OLi2CuAs trigonal pyramids that share corners with five OLi3As tetrahedra, corners with two equivalent ClLi5 trigonal bipyramids, and corners with two equivalent OLi2CuAs trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded to three Li1+ and one As5+ atom to form OLi3As tetrahedra that share corners with six OLi3As tetrahedra, corners with three OLi2CuAs trigonal pyramids, and an edgeedge with one ClLi5 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded to three Li1+ and one As5+ atom to form OLi3As tetrahedra that share corners with three OLi3As tetrahedra, corners with three OLi2CuAs trigonal pyramids, and an edgeedge with one ClLi5 trigonal bipyramid. Cl1- is bonded to five Li1+ atoms to form distorted ClLi5 trigonal bipyramids that share corners with six OLi3As tetrahedra, corners with three OLi2CuAs trigonal pyramids, and edges with three OLi3As tetrahedra.