DOI: 10.17188/1664126
title: Materials Data on Ba11B26P2(H3O29)2 by Materials Project

description: Ba11B26P2(H3O29)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba sites. In the first 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 2.69–3.12 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.13 Å. In the third 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 2.80–3.08 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.25 Å. In the fifth 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 2.61–3.26 Å. In the sixth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.97 Å. There are thirteen 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 1.36–1.39 Å. 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 1.44–1.50 Å. 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 1.47–1.52 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 1.47–1.51 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 1.45–1.53 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 1.47–1.56 Å. In the seventh 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 1.37–1.40 Å. In the eighth 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 1.36–1.39 Å. In the ninth 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 tenth 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 eleventh 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 1.46–1.56 Å. In the twelfth 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 1.36–1.41 Å. In the thirteenth 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 1.45–1.52 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three 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 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Ba, one B, and one H atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Ba and two 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 Ba and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Ba and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Ba and one P atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the eighteenth O site, O is bonded in a water-like geometry to two Ba, one B, and one H atom. In the nineteenth O site, O is bonded in a distorted water-like geometry to two Ba, one B, and one H atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the twenty-ninth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms.