Materials Data on Sr3Ga3B4HO14 by Materials Project
Sr3Ga3B4HO14 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.70 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.00 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Ga–O bond distances ranging from 1.90–1.99 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. There are four 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 1.36–1.43 Å. In the second 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 1.36–1.43 Å. In the third 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 1.37–1.40 Å. In the fourth 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 1.37–1.40 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Ga3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ga3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ga3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ga3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ga3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ga3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Ga3+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Ga3+ atoms.