Materials Data on Sr2B11HO21 by Materials Project

Abstract

Sr2B11HO21 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Sr2B11HO21 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.10 Å. In the second Sr site, Sr is bonded in a 10-coordinate geometry to one H and nine O atoms. The Sr–H bond length is 2.64 Å. There are a spread of Sr–O bond distances ranging from 2.59–2.93 Å. There are eleven inequivalent B sites. In the first 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 1.46–1.50 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 1.46–1.51 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 (1.39 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 1.44–1.51 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. 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 (1.42 Å) B–O bond length. 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 1.36–1.41 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the eleventh B site, B is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.40 Å. H is bonded in a single-bond geometry to one Sr atom. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two Sr and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Sr and two B atoms. In the fifth O site, O is bonded in a single-bond geometry to one Sr and one B atom. In the sixth O site, O is bonded in a single-bond geometry to one B atom. In the seventh O site, O is bonded in a single-bond geometry to one B atom. In the eighth O site, O is bonded in a single-bond geometry to one Sr and one B atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Sr 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 bent 120 degrees geometry to two Sr and two B atoms. 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 single-bond geometry to one B atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Sr and two B atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Sr and two B atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms.