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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr3Mg by Materials Project

Sr3Mg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Sr atoms to form a mixture of corner, edge, and face-sharing SrSr12 cuboctahedra. There are six shorter (4.21 Å) and six longer (4.28 Å) Sr–Sr bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Sr–Mg bond lengths are 3.61 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Mg by Materials Project

Sr3Mg crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing SrSr10Mg2 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.89–4.22 Å. Both Sr–Mg bond lengths are 3.90 Å. In the second Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing SrSr8Mg4 cuboctahedra. There are two shorter (4.01 Å) and two longer (4.22 Å) Sr–Sr bond lengths. All Sr–Mg bond lengths are 3.95 Å. In the third Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form distorted SrSr8Mg4 cuboctahedra that share corners with ten equivalent SrSr8Mg4 cuboctahedra, edges with fourteen SrSr10Mg2 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. Both Sr–Sr bond lengths are 4.22 Å. There are two shorter (3.97 Å) and two longer (4.04 Å) Sr–Mg bond lengths. Mg is bonded in a 10-coordinate geometry to ten Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Mg by Materials Project

Sr3Mg is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. All Sr–Sr bond lengths are 3.85 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Mg atoms. All Sr–Mg bond lengths are 3.85 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Mg by Materials Project

Sr3Mg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight equivalent Sr and four equivalent Mg atoms to form distorted SrSr8Mg4 cuboctahedra that share corners with four equivalent SrSr8Mg4 cuboctahedra, corners with eight equivalent MgSr12 cuboctahedra, edges with twenty-four SrSr8Mg4 cuboctahedra, faces with six equivalent MgSr12 cuboctahedra, and faces with twelve SrSr8Mg4 cuboctahedra. All Sr–Sr bond lengths are 4.05 Å. All Sr–Mg bond lengths are 3.91 Å. In the second Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form SrSr8Mg4 cuboctahedra that share corners with twelve equivalent SrSr8Mg4 cuboctahedra, edges with eight equivalent MgSr12 cuboctahedra, edges with sixteen SrSr8Mg4 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with fourteen SrSr8Mg4 cuboctahedra. All Sr–Sr bond lengths are 3.91 Å. All Sr–Mg bond lengths are 4.05 Å. Mg is bonded to twelve Sr atoms to form MgSr12 cuboctahedra that share corners with four equivalent MgSr12 cuboctahedra, corners with eight equivalent SrSr8Mg4 cuboctahedra, edges with eight equivalent MgSr12 cuboctahedra, edges with sixteen equivalent SrSr8Mg4 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with fourteen SrSr8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Mg by Materials Project

Sr3Mg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Mg atoms to form SrSr8Mg4 cuboctahedra that share corners with twelve equivalent SrSr8Mg4 cuboctahedra, edges with eight equivalent MgSr12 cuboctahedra, edges with sixteen equivalent SrSr8Mg4 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with fourteen equivalent SrSr8Mg4 cuboctahedra. All Sr–Sr bond lengths are 4.00 Å. All Sr–Mg bond lengths are 4.00 Å. Mg is bonded to twelve equivalent Sr atoms to form MgSr12 cuboctahedra that share corners with twelve equivalent MgSr12 cuboctahedra, edges with twenty-four equivalent SrSr8Mg4 cuboctahedra, faces with six equivalent MgSr12 cuboctahedra, and faces with twelve equivalent SrSr8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Mg by Materials Project

Sr3Mg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Mg atoms to form distorted SrSr8Mg4 cuboctahedra that share corners with four equivalent MgSr12 cuboctahedra, corners with fourteen equivalent SrSr8Mg4 cuboctahedra, edges with six equivalent MgSr12 cuboctahedra, edges with twelve equivalent SrSr8Mg4 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Mg4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.88–4.09 Å. There are two shorter (3.94 Å) and two longer (3.99 Å) Sr–Mg bond lengths. Mg is bonded to twelve equivalent Sr atoms to form MgSr12 cuboctahedra that share corners with six equivalent MgSr12 cuboctahedra, corners with twelve equivalent SrSr8Mg4 cuboctahedra, edges with eighteen equivalent SrSr8Mg4 cuboctahedra, faces with eight equivalent MgSr12 cuboctahedra, and faces with twelve equivalent SrSr8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Mg(SiO4)2 by Materials Project

Sr3MgSi2O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.93 Å. In the third 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 2.39–2.86 Å. In the fourth 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 2.39–2.86 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.18 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 three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–37°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–37°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗