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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrGa2(SiO4)2 by Materials Project

SrGa2(SiO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with five GaO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.74 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent SrO7 hexagonal pyramids and corners with four SiO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.86 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SrO7 hexagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SrO7 hexagonal pyramid. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SrO7 hexagonal pyramids, corners with four GaO4 tetrahedra, and an edgeedge with one SrO7 hexagonal pyramid. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SrO7 hexagonal pyramids and corners with four GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGa2 by Materials Project

SrGa2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Ga atoms to form a mixture of edge and face-sharing SrGa12 cuboctahedra. All Sr–Ga bond lengths are 3.49 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGa2(GeO4)2 by Materials Project

SrGa2(GeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with five GaO4 tetrahedra, corners with five GeO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.61–2.73 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SrO7 hexagonal pyramids, corners with four GeO4 tetrahedra, and an edgeedge with one SrO7 hexagonal pyramid. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent SrO7 hexagonal pyramids and corners with four GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SrO7 hexagonal pyramids, corners with four GaO4 tetrahedra, and an edgeedge with one SrO7 hexagonal pyramid. There is two shorter (1.76 Å) and two longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent SrO7 hexagonal pyramids and corners with four GaO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗