Materials Data on SrCaB5H2ClO10 by Materials Project

Abstract

SrCaB5H2O10Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.55–2.69 Å. The Sr–Cl bond length is 2.96 Å. Ca2+ is bonded to seven O2- and one Cl1- atom to form distorted CaClO7 hexagonal bipyramids that share corners with five BO4 tetrahedra and edges with two BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.43–2.82 Å. The Ca–Cl bond length is 2.74 Å. There are five inequivalent B3+ sites. In the first 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 1.37–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CaClO7 hexagonal bipyramid, corners with two BO4 tetrahedra, and an edgeedge with one CaClO7 hexagonal bipyramid. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent CaClO7 hexagonal bipyramids and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CaClO7 hexagonal bipyramid, corners with two BO4 tetrahedra, and an edgeedge with one CaClO7 hexagonal bipyramid. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the fifth 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. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+, one Ca2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ 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 Sr2+, 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 distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Ca2+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. Cl1- is bonded in an L-shaped geometry to one Sr2+ and one Ca2+ atom.