Materials Data on NaB10H3Pb4O21 by Materials Project

Abstract

(NaB10Pb4O21)2(H2)3 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional and consists of four hydrogen molecules and one NaB10Pb4O21 framework. In the NaB10Pb4O21 framework, Na1+ is bonded to seven O2- atoms to form distorted NaO7 hexagonal pyramids that share edges with two equivalent BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.62 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 is one shorter (1.37 Å) and two longer (1.38 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 two BO4 tetrahedra and an edgeedge with one NaO7 hexagonal pyramid. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the third 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 1.46–1.52 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 1.35–1.39 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 1.45–1.52 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.84 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, two B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Pb2+, and two equivalent O2- atoms. Both O–O bond lengths are 2.24 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Pb2+, and one O2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, two B3+, and one Pb2+ atom.