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DOE OSTI2020

Materials Data on Sr2Mg(BO3)2 by Materials Project

Sr2Mg(BO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.74 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.16 Å) Mg–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+, one Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Mg2+, and one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 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 to twelve Sr atoms to form a mixture of face, edge, and corner-sharing SrSr12 cuboctahedra. All Sr–Sr bond lengths are 4.26 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Sr–Mg bond lengths are 3.59 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Mg atoms. All Sr–Mg bond lengths are 3.58 Å. Mg is bonded in a 6-coordinate geometry to six 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 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 two equivalent Mg atoms. Both Sr–Mg bond lengths are 3.69 Å. In the second Sr site, Sr is bonded in a 4-coordinate geometry to five equivalent Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.68–3.94 Å. Mg is bonded in a 9-coordinate geometry to seven 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 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 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 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 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 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 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↗

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 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 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 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 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 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↗