Materials Data on B5H2Pb2O11 by Materials Project

Abstract

B5Pb2H2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourth B site, B is bonded to four O 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 fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.63 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.91 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the third O site, O is bonded in a single-bond geometry to three Pb and one H atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B and two Pb atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two B and one Pb atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the eighth O site, O is bonded in a single-bond geometry to one Pb and one H atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom.