DOI: 10.17188/1757210
title: Materials Data on Li4Ca2B16(H2O5)7 by Materials Project

description: (Li2CaB8H6O17)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Li2CaB8H6O17 framework. In the Li2CaB8H6O17 framework, 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 1.96–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the second 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 third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, one B3+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms.