Materials Data on SrCaB11H7O22 by Materials Project

Abstract

SrCaB11H7O22 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.08 Å. Ca2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. There are eleven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- 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 B3+ site, B3+ is bonded to four O2- 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 sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.46 Å) and three longer (1.49 Å) B–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.61 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Ca2+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Ca2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Ca2+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Ca2+, and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one B3+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+, one Ca2+, and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+, one Ca2+, and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.