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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 four equivalent Sr and eight Mg atoms to form a mixture of distorted corner and face-sharing SrSr4Mg8 cuboctahedra. There are two shorter (3.76 Å) and two longer (3.77 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.53–4.03 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to six equivalent Sr and four equivalent Mg atoms. There are two shorter (3.15 Å) and two longer (3.42 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr and eight Mg atoms. All Mg–Mg bond lengths are 3.42 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 in a 12-coordinate geometry to six equivalent Sr and six Mg atoms. There are four shorter (3.73 Å) and two longer (3.92 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.54–3.96 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to four 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 6-coordinate geometry to two equivalent Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Sr2Mg1 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Mg atoms. There are two shorter (3.55 Å) and four longer (3.77 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 3.65 Å. Mg is bonded in a body-centered cubic geometry to eight Sr 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. There are two shorter (3.62 Å) and two longer (3.64 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.60 Å) and two longer (3.63 Å) Sr–Mg bond lengths. Mg is bonded in a body-centered cubic geometry to eight Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the orthorhombic Amm2 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 ten SrSr8Mg4 cuboctahedra, and faces with twelve SrSr10Mg2 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.86–4.17 Å. Both Sr–Mg bond lengths are 3.81 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 a spread of Sr–Sr bond distances ranging from 3.89–4.17 Å. All Sr–Mg bond lengths are 3.86 Å. In the third Sr site, Sr is bonded to six Sr and six Mg atoms to form a mixture of distorted corner, edge, and face-sharing SrSr6Mg6 cuboctahedra. Both Sr–Sr bond lengths are 4.17 Å. There are two shorter (3.84 Å) and four longer (3.87 Å) Sr–Mg bond lengths. In the fourth Sr site, Sr is bonded to eight Sr and four Mg atoms to form distorted SrSr8Mg4 cuboctahedra that share corners with six equivalent SrSr8Mg4 cuboctahedra, edges with twelve SrSr10Mg2 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. Both Sr–Sr bond lengths are 4.17 Å. There are two shorter (3.97 Å) and two longer (4.00 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 eight Sr atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the monoclinic C2 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 four equivalent Sr and eight Mg atoms. There are two shorter (3.87 Å) and two longer (3.98 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.58–3.93 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to five Sr and seven Mg atoms. There are one shorter (3.69 Å) and two longer (3.77 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.61–3.89 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Sr atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the trigonal P-3m1 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 three equivalent Sr and three equivalent Mg atoms. All Sr–Sr bond lengths are 4.27 Å. All Sr–Mg bond lengths are 3.61 Å. In the second Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with six equivalent SrSr12 cuboctahedra, corners with six equivalent MgSr3Mg3 pentagonal pyramids, edges with twelve equivalent SrSr12 cuboctahedra, faces with twelve equivalent SrSr12 cuboctahedra, and a faceface with one MgSr3Mg3 pentagonal pyramid. There are three shorter (4.21 Å) and six longer (4.23 Å) Sr–Sr bond lengths. Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted MgSr3Mg3 pentagonal pyramids that share corners with six equivalent SrSr12 cuboctahedra, edges with six equivalent MgSr3Mg3 pentagonal pyramids, and a faceface with one SrSr12 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to seven equivalent Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.66–3.82 Å. Mg is bonded in a 9-coordinate geometry to seven equivalent Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Sr2Mg1 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.55 Å) and two longer (3.68 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 3.69 Å. Mg is bonded in a distorted hexagonal planar geometry to six Sr 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. there are two 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 3.59 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. All Sr–Sr bond lengths are 4.25 Å. There are two 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 3.02 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent 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 one Sr2Mg1 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Mg atoms. There are one shorter (3.58 Å) and two longer (3.61 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.70 Å) and two longer (3.81 Å) Sr–Mg bond lengths. Mg is bonded in a distorted q6 geometry to seven Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to six equivalent Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.61–3.72 Å. Mg is bonded in a distorted hexagonal planar geometry to six equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the hexagonal P-62m 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 Sr and four equivalent Mg atoms. There are a spread of Sr–Sr bond distances ranging from 3.85–4.22 Å. All Sr–Mg bond lengths are 3.85 Å. In the second Sr site, Sr is bonded to six equivalent Sr and six equivalent Mg atoms to form a mixture of edge and face-sharing SrSr6Mg6 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 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 SrMg3 by Materials Project

SrMg3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr is bonded to two equivalent Sr and ten Mg atoms to form a mixture of distorted corner, edge, and face-sharing SrSr2Mg10 cuboctahedra. Both Sr–Sr bond lengths are 3.63 Å. There are a spread of Sr–Mg bond distances ranging from 3.42–3.54 Å. 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 equivalent Mg atoms. All Mg–Mg bond lengths are 3.38 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sr and two equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg5 by Materials Project

SrMg5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to two equivalent Sr and ten Mg atoms to form distorted SrSr2Mg10 cuboctahedra that share corners with six equivalent SrSr2Mg10 cuboctahedra, corners with twelve MgSr2Mg10 cuboctahedra, edges with fourteen MgMg10 cuboctahedra, faces with four equivalent SrSr2Mg10 cuboctahedra, and faces with six MgMg10 cuboctahedra. Both Sr–Sr bond lengths are 3.51 Å. There are a spread of Sr–Mg bond distances ranging from 3.46–3.66 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg atoms to form distorted MgMg10 cuboctahedra that share corners with eight MgMg10 cuboctahedra, edges with eight equivalent SrSr2Mg10 cuboctahedra, faces with two equivalent SrSr2Mg10 cuboctahedra, and faces with fourteen MgMg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.28 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Sr and six Mg atoms. There are two shorter (3.20 Å) and two longer (3.51 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr and eight Mg atoms. There are four shorter (3.29 Å) and two longer (3.51 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with six equivalent SrSr2Mg10 cuboctahedra, corners with twelve MgSr2Mg10 cuboctahedra, edges with three equivalent SrSr2Mg10 cuboctahedra, edges with three equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent SrSr2Mg10 cuboctahedra, and faces with twelve MgMg10 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.51 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with six equivalent SrSr2Mg10 cuboctahedra, corners with sixteen MgMg10 cuboctahedra, edges with three equivalent SrSr2Mg10 cuboctahedra, edges with three equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent SrSr2Mg10 cuboctahedra, and faces with ten MgMg10 cuboctahedra. Both Mg–Mg bond lengths are 3.51 Å.

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 4-coordinate geometry to five Sr and four Mg atoms. There are a spread of Sr–Sr bond distances ranging from 3.86–4.01 Å. There are two shorter (3.42 Å) and two longer (3.50 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded to seven Sr and five Mg atoms to form a mixture of distorted corner and face-sharing SrSr7Mg5 cuboctahedra. There are two shorter (4.01 Å) and two longer (4.03 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.73–3.87 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Sr and six Mg atoms. Both Sr–Sr bond lengths are 4.03 Å. There are a spread of Sr–Mg bond distances ranging from 3.33–3.92 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.45 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to five Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.29 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to five Sr and two equivalent 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. There are two shorter (3.61 Å) and two longer (3.65 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.61 Å) and two longer (3.62 Å) Sr–Mg bond lengths. Mg is bonded in a body-centered cubic geometry to eight Sr atoms.

36 MATERIALS SCIENCE↗