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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrMgSi by Materials Project

MgSrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to five equivalent Si4- atoms to form SrSi5 trigonal bipyramids that share corners with eight equivalent MgSi4 tetrahedra, corners with eight equivalent SrSi5 trigonal bipyramids, edges with six equivalent MgSi4 tetrahedra, and edges with six equivalent SrSi5 trigonal bipyramids. There are a spread of Sr–Si bond distances ranging from 3.25–3.32 Å. Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with eight equivalent MgSi4 tetrahedra, corners with eight equivalent SrSi5 trigonal bipyramids, edges with two equivalent MgSi4 tetrahedra, and edges with six equivalent SrSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.80–2.99 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sr2+ and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMgSi2 by Materials Project

MgSi2Sr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to four Mg and ten Si atoms. There are a spread of Sr–Mg bond distances ranging from 3.40–3.63 Å. There are a spread of Sr–Si bond distances ranging from 3.23–3.43 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to five Mg and nine Si atoms. There are a spread of Sr–Mg bond distances ranging from 3.63–3.74 Å. There are a spread of Sr–Si bond distances ranging from 3.11–3.57 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Sr and four Si atoms to form a mixture of edge and face-sharing MgSr4Si4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.77 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Sr and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.81 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Sr, four Mg, and one Si atom. The Si–Si bond length is 2.42 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Sr and three Si atoms. There are one shorter (2.36 Å) and two longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to five Sr, two equivalent Mg, and two Si atoms. The Si–Si bond length is 2.46 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Sr, three Mg, and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11(MgSi5)2 by Materials Project

Sr11(MgSi5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sr–Si bond distances ranging from 3.24–3.34 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sr–Si bond distances ranging from 3.36–3.53 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Sr–Si bond distances ranging from 3.18–3.31 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sr–Si bond distances ranging from 3.24–3.43 Å. In the fifth Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent Mg and six Si atoms. There are one shorter (3.44 Å) and two longer (3.50 Å) Sr–Mg bond lengths. There are a spread of Sr–Si bond distances ranging from 3.24–3.45 Å. In the sixth Sr site, Sr is bonded in a square co-planar geometry to four Si atoms. There are two shorter (3.35 Å) and two longer (3.38 Å) Sr–Si bond lengths. Mg is bonded to three equivalent Sr and four Si atoms to form a mixture of distorted edge and face-sharing MgSr3Si4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.81–2.94 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two Si atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Sr and one Si atom. The Si–Si bond length is 2.46 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Sr, one Mg, and two Si atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two Si atoms. The Si–Si bond length is 2.47 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Sr and three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMgSi by Materials Project

MgSrSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four magnesium molecules and one SrSi framework. In the SrSi framework, Sr2+ is bonded to four equivalent Si4- atoms to form corner-sharing SrSi4 tetrahedra. All Sr–Si bond lengths are 3.13 Å. Si4- is bonded to four equivalent Sr2+ atoms to form corner-sharing SiSr4 tetrahedra.

36 MATERIALS SCIENCE↗