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DOE OSTI2020

Materials Data on SrMg2 by Materials Project

Mg2Sr crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg2Sr sheet oriented in the (0, 0, 1) direction. Sr is bonded in a 12-coordinate geometry to three equivalent Mg atoms. All Sr–Mg bond lengths are 3.59 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg atoms to form distorted MgMg6 pentagonal pyramids that share corners with six equivalent MgSr3Mg3 pentagonal pyramids, edges with six equivalent MgMg6 pentagonal pyramids, and a faceface with one MgSr3Mg3 pentagonal pyramid. There are three shorter (3.04 Å) and three longer (3.10 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted MgSr3Mg3 pentagonal pyramids that share corners with six equivalent MgMg6 pentagonal pyramids, edges with six equivalent MgSr3Mg3 pentagonal pyramids, and a faceface with one MgMg6 pentagonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg2 by Materials Project

Mg2Sr is Cubic Laves structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to four equivalent Sr and twelve Mg atoms. There are three shorter (3.91 Å) and one longer (4.02 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.73–3.83 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Sr and six equivalent Mg atoms to form a mixture of face, edge, and corner-sharing MgSr6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to six equivalent Sr and six Mg atoms to form a mixture of face, edge, and corner-sharing MgSr6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg3 by Materials Project

SrMg3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr and six equivalent Mg atoms to form a mixture of edge, face, and corner-sharing SrSr6Mg6 cuboctahedra. All Sr–Sr bond lengths are 3.57 Å. All Sr–Mg bond lengths are 3.62 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six equivalent Mg atoms. All Mg–Mg bond lengths are 3.24 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg3 by Materials Project

SrMg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Mg atoms to form a mixture of corner and face-sharing SrMg12 cuboctahedra. There are six shorter (3.48 Å) and six longer (3.60 Å) Sr–Mg bond lengths. Mg is bonded in a 10-coordinate geometry to four equivalent Sr and six equivalent Mg atoms. There are four shorter (3.28 Å) and two longer (3.31 Å) Mg–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded to six equivalent Mg atoms to form a mixture of edge and corner-sharing SrMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–Mg bond lengths are 3.50 Å. Mg is bonded to six equivalent Sr atoms to form a mixture of edge and corner-sharing MgSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Sr2Mg1 sheets oriented in the (1, 0, 0) direction. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three Mg atoms. There are two shorter (3.56 Å) and one longer (3.94 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to two equivalent Mg atoms. Both Sr–Mg bond lengths are 3.60 Å. In the third Sr site, Sr is bonded in a 3-coordinate geometry to three Mg atoms. There are one shorter (3.53 Å) and two longer (3.55 Å) Sr–Mg bond lengths. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to two equivalent Mg atoms. Both Sr–Mg bond lengths are 3.78 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three Sr atoms. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg2 by Materials Project

Mg2Sr is Tungsten Carbide-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to six Mg atoms. There are three shorter (3.59 Å) and three longer (3.62 Å) Sr–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg atoms to form distorted edge-sharing MgMg6 pentagonal pyramids. All Mg–Mg bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing MgSr3Mg3 pentagonal pyramids. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 2-coordinate geometry to four equivalent Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.64–3.94 Å. Mg is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to five equivalent Mg atoms to form a mixture of edge and corner-sharing SrMg5 trigonal bipyramids. There are three shorter (3.48 Å) and two longer (3.55 Å) Sr–Mg bond lengths. Mg is bonded to five equivalent Sr atoms to form a mixture of edge and corner-sharing MgSr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Mg by Materials Project

Sr5Mg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Sr–Sr bond lengths are 4.30 Å. All Sr–Mg bond lengths are 3.56 Å. In the second Sr site, Sr is bonded to twelve Sr atoms to form a mixture of edge, face, and corner-sharing SrSr12 cuboctahedra. There are three shorter (4.26 Å) and six longer (4.28 Å) Sr–Sr bond lengths. In the third Sr site, Sr is bonded to twelve Sr atoms to form a mixture of edge, face, and corner-sharing SrSr12 cuboctahedra. All Sr–Sr bond lengths are 4.28 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.54–3.78 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg2 by Materials Project

Mg2Sr crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded in a 11-coordinate geometry to five equivalent Sr and eight Mg atoms. There are a spread of Sr–Sr bond distances ranging from 3.58–4.20 Å. There are a spread of Sr–Mg bond distances ranging from 3.58–3.78 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sr and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.33 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to five equivalent Sr and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one SrMg sheet oriented in the (0, 0, 1) direction. Sr is bonded in a 12-coordinate geometry to three equivalent Mg atoms. All Sr–Mg bond lengths are 3.61 Å. Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted edge-sharing MgSr3Mg3 pentagonal pyramids. All Mg–Mg bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.45–3.90 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six Mg atoms. There are two shorter (3.58 Å) and four longer (3.73 Å) Sr–Mg bond lengths. In the third Sr site, Sr is bonded in a 6-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.63–4.12 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight Sr atoms. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.21 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to six Sr and two equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to six equivalent Mg atoms. All Sr–Mg bond lengths are 3.64 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg2 by Materials Project

Mg2Sr crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.57–3.72 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to five equivalent Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.16 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg2 by Materials Project

Mg2Sr crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded to two equivalent Sr and ten equivalent Mg atoms to form a mixture of distorted edge and face-sharing SrSr2Mg10 cuboctahedra. Both Sr–Sr bond lengths are 3.67 Å. There are a spread of Sr–Mg bond distances ranging from 3.44–3.75 Å. Mg is bonded in a 5-coordinate geometry to five equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg3 by Materials Project

SrMg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Mg atoms to form a mixture of corner and face-sharing SrMg12 cuboctahedra. All Sr–Mg bond lengths are 3.49 Å. Mg is bonded in a distorted square co-planar geometry to four equivalent Sr atoms.

36 MATERIALS SCIENCE↗