DOI: 10.17188/1662361
title: Materials Data on Li4CaB10(HO5)4 by Materials Project

description: Li4CaB10(HO5)4 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 1.97–2.12 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.47 Å. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent BO4 tetrahedra and edges with three BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.67 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.51 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CaO8 hexagonal bipyramid and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and an edgeedge with one CaO8 hexagonal bipyramid. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and an edgeedge with one CaO8 hexagonal bipyramid. There is two shorter (1.44 Å) and two longer (1.52 Å) B–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ca2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, and two B3+ atoms.