Materials Data on Ba4B10Cl2O19 by Materials Project

Abstract

Ba4B10O19Cl2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to eight O and two Cl atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.16 Å. There are one shorter (3.14 Å) and one longer (3.19 Å) Ba–Cl bond lengths. In the second Ba site, Ba is bonded in a 9-coordinate geometry to seven O and two Cl atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.08 Å. There are one shorter (3.06 Å) and one longer (3.22 Å) Ba–Cl bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) B–O bond length. 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 1.47–1.50 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 1.46–1.53 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 2.45 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two B atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Ba atoms. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four Ba and one O atom.