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DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one SrMg sheet oriented in the (0, 0, 1) direction. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to six Mg atoms. There are three shorter (3.57 Å) and three longer (3.61 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Mg atoms. All Sr–Mg bond lengths are 3.60 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Mg atoms. All Sr–Mg bond lengths are 3.59 Å. There are three inequivalent Mg sites. In the first Mg site, 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 3.07 Å. In the second Mg site, Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted edge-sharing MgSr3Mg3 pentagonal pyramids. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg2 by Materials Project

Mg2Sr is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr and six equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing SrSr6Mg6 cuboctahedra. All Sr–Sr bond lengths are 3.72 Å. All Sr–Mg bond lengths are 3.67 Å. Mg is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Mg–Mg bond lengths are 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing SrSr8Mg4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.90–4.01 Å. There are two shorter (3.90 Å) and two longer (3.94 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded to six equivalent Sr and six equivalent Mg atoms to form SrSr6Mg6 cuboctahedra that share corners with six equivalent SrSr6Mg6 cuboctahedra, edges with eighteen SrSr8Mg4 cuboctahedra, and faces with twelve equivalent SrSr8Mg4 cuboctahedra. All Sr–Mg bond lengths are 3.97 Å. Mg is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Mg by Materials Project

Sr5Mg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to five Sr and two equivalent Mg atoms. There are a spread of Sr–Sr bond distances ranging from 4.10–4.29 Å. Both Sr–Mg bond lengths are 3.63 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to three Sr and two equivalent Mg atoms. There are one shorter (3.92 Å) and two longer (3.99 Å) Sr–Sr bond lengths. Both Sr–Mg bond lengths are 3.61 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to four Sr and two equivalent Mg atoms. There are two shorter (4.05 Å) and two longer (4.38 Å) Sr–Sr bond lengths. Both Sr–Mg bond lengths are 3.79 Å. In the fourth Sr site, Sr is bonded in a 8-coordinate geometry to eight Sr atoms. Both Sr–Sr bond lengths are 4.10 Å. In the fifth Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form a mixture of distorted face and corner-sharing SrSr10Mg2 cuboctahedra. Both Sr–Sr bond lengths are 4.41 Å. Both Sr–Mg bond lengths are 3.98 Å. Mg is bonded in a distorted body-centered cubic geometry to eight Sr atoms.

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 two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.57–3.80 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.46–3.77 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to six Sr and one Mg atom. The Mg–Mg bond length is 3.25 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Mg by Materials Project

Sr5Mg is beta-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form distorted SrSr10Mg2 cuboctahedra that share corners with eighteen SrSr10Mg2 cuboctahedra, edges with four equivalent MgSr12 cuboctahedra, edges with fourteen SrSr10Mg2 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.07–4.16 Å. Both Sr–Mg bond lengths are 4.14 Å. In the second Sr site, Sr is bonded to nine Sr and three equivalent Mg atoms to form distorted SrSr9Mg3 cuboctahedra that share corners with six equivalent MgSr12 cuboctahedra, corners with twelve equivalent SrSr9Mg3 cuboctahedra, edges with eighteen SrSr10Mg2 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. There are three shorter (4.10 Å) and one longer (4.16 Å) Sr–Sr bond lengths. All Sr–Mg bond lengths are 4.10 Å. In the third Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form distorted SrSr10Mg2 cuboctahedra that share corners with eighteen SrSr10Mg2 cuboctahedra, edges with four equivalent MgSr12 cuboctahedra, edges with fourteen SrSr9Mg3 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. There are four shorter (4.07 Å) and two longer (4.15 Å) Sr–Sr bond lengths. Both Sr–Mg bond lengths are 4.14 Å. In the fourth Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form distorted SrSr10Mg2 cuboctahedra that share corners with eighteen SrSr10Mg2 cuboctahedra, edges with four equivalent MgSr12 cuboctahedra, edges with fourteen SrSr9Mg3 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.07–4.16 Å. Both Sr–Mg bond lengths are 4.14 Å. Mg is bonded to twelve Sr atoms to form distorted MgSr12 cuboctahedra that share corners with six equivalent MgSr12 cuboctahedra, corners with twelve equivalent SrSr9Mg3 cuboctahedra, edges with six equivalent MgSr12 cuboctahedra, edges with twelve SrSr10Mg2 cuboctahedra, and faces with twenty SrSr10Mg2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 is Khatyrkite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.71–3.76 Å. In the second Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.69 Å) and two longer (3.73 Å) Sr–Mg bond lengths. Mg is bonded in a 10-coordinate geometry to eight Sr and two equivalent Mg atoms. There are one shorter (3.38 Å) and one longer (3.39 Å) Mg–Mg bond lengths.

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 Sr2Mg by Materials Project

Sr2Mg1 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Sr2Mg1 sheets 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 3.58 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 orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.56–3.59 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.48–3.62 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Sr and six Mg atoms. There are two shorter (3.16 Å) and four longer (3.42 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four equivalent Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.29 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Sr atoms. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Sr and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sr2Mg1 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. All Sr–Mg bond lengths are 3.63 Å. In the second Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. All Sr–Mg bond lengths are 3.62 Å. Mg is bonded in a body-centered cubic geometry to eight Sr atoms.

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 12-coordinate geometry to two equivalent Sr and six Mg atoms. Both Sr–Sr bond lengths are 3.89 Å. There are two shorter (3.43 Å) and four longer (3.71 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to four equivalent Sr and four Mg atoms. All Sr–Sr bond lengths are 3.87 Å. There are two shorter (3.47 Å) and two longer (3.65 Å) Sr–Mg bond lengths. In the third Sr site, Sr is bonded to eight Sr and four Mg atoms to form a mixture of distorted face and corner-sharing SrSr8Mg4 cuboctahedra. Both Sr–Sr bond lengths are 3.98 Å. There are two shorter (3.92 Å) and two longer (4.01 Å) Sr–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Sr atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to six Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to four Sr and two equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the monoclinic Cm 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 five Mg atoms. There are one shorter (3.93 Å) and two longer (4.10 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.55–3.67 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to seven Sr and six Mg atoms. There are a spread of Sr–Sr bond distances ranging from 3.91–4.08 Å. There are a spread of Sr–Mg bond distances ranging from 3.69–4.04 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to two equivalent Sr and six Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.64–3.74 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to six Sr and three Mg atoms. There are one shorter (3.13 Å) and two longer (3.30 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to six Sr and three Mg atoms. Both Mg–Mg bond lengths are 3.21 Å. In the third Mg site, Mg is bonded in a distorted q6 geometry to five Sr and four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg2 by Materials Project

Mg2Sr crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sr is bonded to three equivalent Sr and nine Mg atoms to form distorted SrSr3Mg9 cuboctahedra that share corners with nine equivalent SrSr3Mg9 cuboctahedra, corners with nine equivalent MgSr6Mg6 cuboctahedra, edges with six equivalent SrSr3Mg9 cuboctahedra, faces with three equivalent MgSr6Mg6 cuboctahedra, and faces with five equivalent SrSr3Mg9 cuboctahedra. All Sr–Sr bond lengths are 3.66 Å. There are six shorter (3.61 Å) and three longer (3.66 Å) Sr–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to four equivalent Sr and four Mg atoms. There are two shorter (3.16 Å) and two longer (3.35 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to six equivalent Sr and six equivalent Mg atoms to form MgSr6Mg6 cuboctahedra that share corners with eighteen equivalent SrSr3Mg9 cuboctahedra, edges with six equivalent MgSr6Mg6 cuboctahedra, faces with two equivalent MgSr6Mg6 cuboctahedra, and faces with six equivalent SrSr3Mg9 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 SrMg by Materials Project

SrMg is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded to four equivalent Mg atoms to form corner-sharing SrMg4 tetrahedra. All Sr–Mg bond lengths are 3.40 Å. Mg is bonded to four equivalent Sr atoms to form corner-sharing MgSr4 tetrahedra.

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↗