DOI: 10.17188/1273643
title: Materials Data on Ni3B7ClO13 by Materials Project

description: Ni3B7O13Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- and one Cl1- atom to form NiClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two NiClO4 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.04–2.08 Å. The Ni–Cl bond length is 2.50 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- and one Cl1- atom to form NiClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two NiClO4 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.02–2.10 Å. The Ni–Cl bond length is 2.47 Å. In the third Ni2+ site, Ni2+ is bonded to four O2- and one Cl1- atom to form NiClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two NiClO4 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.04–2.10 Å. The Ni–Cl bond length is 2.48 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four NiClO4 trigonal bipyramids. There is three shorter (1.47 Å) and one longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three NiClO4 trigonal bipyramids. There is three shorter (1.46 Å) and one longer (1.57 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three NiClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three NiClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four NiClO4 trigonal bipyramids. There is three shorter (1.47 Å) and one longer (1.51 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four NiClO4 trigonal bipyramids. There is three shorter (1.47 Å) and one longer (1.51 Å) B–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ni2+ atoms.