LiCaBO3 crystallizes in the orthorhombic Pbca space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(3) atoms. Ca(1) is bonded to one O(3), three equivalent O(1), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing CaO7 pentagonal bipyramids. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), three equivalent Ca(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLiCa3B trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), three equivalent Ca(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLiCa3B trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Li(1), one Ca(1), and one B(1) atom.
LiCaBO3 crystallizes in the orthorhombic Pbca space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(3) atoms. The Li(1)-O(1) bond length is 2.25 Å. The Li(1)-O(2) bond length is 2.20 Å. There are a spread of Li(1)-O(3) bond distances ranging from 2.03-2.08 Å. Ca(1) is bonded to one O(3), three equivalent O(1), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing CaO7 pentagonal bipyramids. The Ca(1)-O(3) bond length is 2.39 Å. There are a spread of Ca(1)-O(1) bond distances ranging from 2.39-2.53 Å. There are a spread of Ca(1)-O(2) bond distances ranging from 2.39-2.50 Å. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.39 Å. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.38 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), three equivalent Ca(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLiCa3B trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), three equivalent Ca(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLiCa3B trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Li(1), one Ca(1), and one B(1) atom.