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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrSi6 by Materials Project

SrSi6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eighteen Si atoms. There are a spread of Sr–Si bond distances ranging from 3.17–3.55 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Sr and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.45 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three equivalent Sr and four Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent Sr and four Si atoms. Both Si–Si bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(AlSi)2 by Materials Project

Al2Si2Sr crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Si4- atoms to form SrSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent SrSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Sr–Si bond lengths are 3.18 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent SrSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent SrSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are three shorter (2.54 Å) and one longer (2.60 Å) Al–Si bond lengths. Si4- is bonded to three equivalent Sr2+ and four equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SiSr3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaSi4 by Materials Project

SrCaSi4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to six equivalent Si atoms to form distorted SrSi6 octahedra that share corners with six equivalent SiCa3Si3 octahedra, edges with six equivalent SrSi6 octahedra, and edges with six equivalent SiCa3Si3 octahedra. The corner-sharing octahedral tilt angles are 23°. All Sr–Si bond lengths are 3.14 Å. Ca is bonded to six equivalent Si atoms to form edge-sharing CaSi6 octahedra. All Ca–Si bond lengths are 3.06 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Si atoms. All Si–Si bond lengths are 2.43 Å. In the second Si site, Si is bonded to three equivalent Ca and three equivalent Si atoms to form distorted SiCa3Si3 octahedra that share corners with three equivalent SrSi6 octahedra, corners with three equivalent SiCa3Si3 octahedra, edges with three equivalent SrSi6 octahedra, and edges with nine equivalent SiCa3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–23°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(CaSi3)2 by Materials Project

Sr(CaSi3)2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded to six Si atoms to form distorted SrSi6 octahedra that share edges with two equivalent SrSi6 octahedra and edges with four equivalent CaSi6 octahedra. All Sr–Si bond lengths are 3.13 Å. Ca is bonded to six Si atoms to form distorted CaSi6 octahedra that share edges with two equivalent SrSi6 octahedra and edges with four equivalent CaSi6 octahedra. There are a spread of Ca–Si bond distances ranging from 3.04–3.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Sr, one Ca, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three equivalent Ca and three Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to one Sr, two equivalent Ca, and three Si atoms. Both Si–Si bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Si by Materials Project

Sr2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Sr–Si bond lengths are 3.13 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing SrSi6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Sr–Si bond lengths are 3.65 Å. Si4- is bonded in a distorted trigonal planar geometry to nine Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZnSi by Materials Project

SrZnSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing SrSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Sr–Si bond lengths are 3.36 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Zn–Si bond lengths are 2.49 Å. Si4- is bonded in a 3-coordinate geometry to six equivalent Sr2+ and three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSiGe by Materials Project

SrGeSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing SrSi6 pentagonal pyramids. All Sr–Si bond lengths are 3.38 Å. Ge2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ge–Si bond lengths are 2.50 Å. Si4- is bonded in a 3-coordinate geometry to six equivalent Sr2+ and three equivalent Ge2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuSi by Materials Project

SrCuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing SrSi6 pentagonal pyramids. All Sr–Si bond lengths are 3.34 Å. Cu2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Sr2+ and three equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBeSi by Materials Project

SrBeSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing SrSi6 pentagonal pyramids. All Sr–Si bond lengths are 3.27 Å. Be2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Be–Si bond lengths are 2.33 Å. Si4- is bonded in a distorted trigonal planar geometry to six equivalent Sr2+ and three equivalent Be2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZnSi by Materials Project

SrZnSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing SrSi6 pentagonal pyramids. All Sr–Si bond lengths are 3.38 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Zn–Si bond lengths are 2.47 Å. Si4- is bonded in a distorted trigonal planar geometry to six equivalent Sr2+ and three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuSi by Materials Project

SrCuSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing SrSi6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Sr–Si bond lengths are 3.32 Å. Cu2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.36 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Sr2+ and three equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGaSi by Materials Project

Sr(GaSi) crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing SrSi6 pentagonal pyramids. All Sr–Si bond lengths are 3.39 Å. Ga2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ga–Si bond lengths are 2.44 Å. Si4- is bonded in a 3-coordinate geometry to six equivalent Sr2+ and three equivalent Ga2+ atoms.

36 MATERIALS SCIENCE↗