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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Be2SiO4 by Materials Project

Be2SiO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.67 Å) Be–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight BeO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3SiO6 by Materials Project

Be3SiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.67 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.66 Å. In the third Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Be atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the third O site, O is bonded in a trigonal planar geometry to two Be and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Be and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to two Be and one Si atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two equivalent Be and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be2Si2O5 by Materials Project

Be2Si2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Be is bonded to five O atoms to form distorted corner-sharing BeO5 trigonal bipyramids. There is one shorter (1.68 Å) and four longer (1.74 Å) Be–O bond length. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Si–O bond lengths are 2.03 Å. In the second Si site, Si is bonded in a square co-planar geometry to four equivalent O atoms. All Si–O bond lengths are 2.36 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Be and two equivalent Si atoms to form a mixture of distorted edge and corner-sharing OBe2Si2 tetrahedra. In the second O site, O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeSiO3 by Materials Project

BeSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to twelve equivalent O2- atoms to form BeO12 cuboctahedra that share corners with twelve equivalent BeO12 cuboctahedra, faces with six equivalent BeO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Be–O bond lengths are 2.46 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent BeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.74 Å. O2- is bonded in a distorted linear geometry to four equivalent Be2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be4Si2O9 by Materials Project

Be4Si2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.67 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.71 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Be and one Si atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Be atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Be and one Si atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Be and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Be and one Si atom.

36 MATERIALS SCIENCE↗