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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrBe2(BO3)2 by Materials Project

SrBe2(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form edge-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.70 Å. There are two 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 1.37–1.40 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 1.37–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+, two equivalent Be2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent Be2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Be2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one Be2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3BeB6O13 by Materials Project

Sr3BeB6O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with two equivalent SrO8 hexagonal bipyramids, a cornercorner with one BO4 tetrahedra, edges with two equivalent SrO8 hexagonal bipyramids, an edgeedge with one BeO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.52–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.80 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and edges with two equivalent SrO8 hexagonal bipyramids. There are a spread of Be–O bond distances ranging from 1.59–1.71 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 is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one SrO8 hexagonal bipyramid, a cornercorner with one BeO4 tetrahedra, a cornercorner with one BO4 tetrahedra, and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of B–O bond distances ranging from 1.47–1.49 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 1.36–1.39 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBeB2O5 by Materials Project

SrBeB2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with four equivalent BO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.67 Å. There are two 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 1.37–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent BeO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.50 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, two equivalent Be2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗