Materials Data on RbNa2B6ClO10 by Materials Project

Abstract

RbNa2B6O10Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.40 Å. There are one shorter (3.23 Å) and one longer (3.28 Å) Rb–Cl bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.89 Å. There are one shorter (2.98 Å) and one longer (3.47 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- and one Cl1- atom to form distorted NaClO4 square pyramids that share corners with four BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.66 Å. The Na–Cl bond length is 2.79 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaClO4 square pyramid and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. 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 (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaClO4 square pyramid and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NaClO4 square pyramids and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Na1+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Na1+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Na1+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Na1+ atoms.