Materials Data on Ba5B20(H2O19)2 by Materials Project

Abstract

Ba5B20(H2O19)2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.91 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.07 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to one H and eleven O atoms. The Ba–H bond length is 3.04 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.20 Å. There are ten inequivalent B sites. In the first 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 second 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 1.47–1.52 Å. In the third 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 fourth 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 1.35–1.41 Å. In the fifth 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 1.37–1.39 Å. In the sixth 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 1.46–1.51 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the eighth 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 1.47–1.51 Å. In the ninth 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. In the tenth 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 1.36–1.43 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 Ba and one O atom. The H–O bond length is 0.97 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the second O site, O is bonded in a distorted water-like geometry to one Ba, one B, and one H atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one 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 bent 150 degrees geometry to two equivalent Ba and two equivalent B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. 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 water-like geometry to one Ba, one B, and one H atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Ba and two B atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two B atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the twentieth O site, O is bonded in a single-bond geometry to one Ba atom.