Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Mg”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to five Si atoms to form distorted edge-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.72–2.89 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.07 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.01 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.02 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.93 Å. In the sixth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 tetrahedra that share a cornercorner with one SiMg3Si4 hexagonal pyramid and an edgeedge with one MgSi5 trigonal bipyramid. There are a spread of Mg–Si bond distances ranging from 2.67–3.21 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.60–3.24 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.11 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.08 Å. In the tenth Mg site, Mg is bonded in a 1-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.15 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.42 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.52 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.39 Å) and one longer (2.60 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.43 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.34 Å) and one longer (2.42 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.49 Å. In the seventh Si site, Si is bonded to three Mg and four Si atoms to form distorted SiMg3Si4 hexagonal pyramids that share a cornercorner with one MgSi5 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.39–2.42 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 1-coordinate geometry to one Mg and three Si atoms. In the tenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.41 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the thirteenth Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the eighteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.18 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.07 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.16 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.01 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.15 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.79 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.22 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.07 Å. In the ninth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.93 Å. In the tenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.93 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.54 Å. In the second Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.49 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.46 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.56 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.50 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.44 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.54 Å) and one longer (2.80 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.46 Å) and one longer (2.53 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a distorted pentagonal bipyramidal geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.43 Å. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.08 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.78 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–2.89 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.01 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.92 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.98 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.09 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.21 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.93 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.19 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.76 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.57 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. Both Si–Si bond lengths are 2.41 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.41 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and one longer (2.80 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.41 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaHfMg30O32 by Materials Project

Mg30LaHfO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.99–2.23 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.15 Å) and two longer (2.20 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.17 Å) and two longer (2.18 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LaO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.07–2.28 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.16–2.19 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.26 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.23 Å. La is bonded to six O atoms to form LaO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.30 Å) and four longer (2.36 Å) La–O bond lengths. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.19 Å) Hf–O bond lengths. There are fifteen inequivalent O sites. In the first O site, O is bonded to five Mg and one La atom to form OLaMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OLaMg5 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.19 Å. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.19 Å. In the fifth O site, O is bonded to five Mg and one La atom to form a mixture of edge and corner-sharing OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of O–Mg bond distances ranging from 1.99–2.26 Å. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.10 Å) and two longer (2.19 Å) O–Mg bond lengths. In the seventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.12 Å) and two longer (2.19 Å) O–Mg bond lengths. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O site, O is bonded to four equivalent Mg, one La, and one Hf atom to form OLaHfMg4 octahedra that share corners with six OLaHfMg4 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OLaHfMg4 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OLaHfMg4 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.07 Å) and two longer (2.19 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.21 Å. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.18 Å. In the fifteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of O–Mg bond distances ranging from 2.10–2.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.09 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.93 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.13 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.09 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.21 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.10 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.20 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.17 Å. In the ninth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.19 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.93 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.55 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.62 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.60 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.53 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.61 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.47 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to one Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.67 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.53 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.44 Å. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.43 Å. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the eighteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.91 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.01 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.00 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.02 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.96 Å. In the sixth Mg site, Mg is bonded in a tetrahedral geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.82 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.15 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.06 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.89 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.14 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.47 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.54 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.70 Å. In the fourth Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.47 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.50 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.42 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. The Si–Si bond length is 2.71 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.48 Å. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the eighteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.98 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.98 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.13 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.84 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–2.94 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.09 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.97 Å. In the eighth Mg site, Mg is bonded in a 1-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.95 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.15 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.01 Å. In the eleventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.91 Å. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.13 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.34 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.55 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.42 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.74 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.37 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.54 Å. In the ninth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to four Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is delta Molybdenum Boride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.18 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.06 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.18 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.17 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the sixth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.97 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.24 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.26 Å. In the ninth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.25 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.13 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.69 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.68 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.63 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.42 Å) and two longer (2.58 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.55 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.69 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.79 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.63 Å. In the ninth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.63 Å) and one longer (2.79 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.40 Å. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.48 Å. In the sixteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.96 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.17 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.95 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.18 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.08 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.91 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.02 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.92 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.08 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.07 Å. In the eleventh Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.18 Å. In the twelfth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.04 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.66 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.33 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.51 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.50 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.41 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.63 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.36 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.68 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.48 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.09 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.15 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.21 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.17 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.13 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.12 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.11 Å. In the ninth Mg site, Mg is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.10 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.21 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.83 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.73 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.87 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.58 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.67 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.71 Å. In the seventh Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.73–2.85 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.48 Å) and one longer (2.64 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 2-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.75 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.62 Å. In the eleventh Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.61 Å) and one longer (2.66 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. In the sixteenth Si site, Si is bonded in a 10-coordinate geometry to four Mg and four Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.49 Å. In the eighteenth Si site, Si is bonded in a 1-coordinate geometry to five Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30CoSiO32 by Materials Project

Mg30CoSiO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.99–2.40 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and two longer (2.35 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.28 Å) Co–O bond lengths. Si is bonded to six O atoms to form SiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.87 Å) and two longer (1.91 Å) Si–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Co atom to form OMg5Co octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fifth O site, O is bonded to five Mg and one Co atom to form a mixture of edge and corner-sharing OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the sixth O site, O is bonded to five Mg and one Co atom to form a mixture of edge and corner-sharing OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are two shorter (2.10 Å) and two longer (2.12 Å) O–Mg bond lengths. In the seventh O site, O is bonded to five Mg and one Si atom to form distorted OMg5Si octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. The O–Mg bond length is 2.40 Å. In the eighth O site, O is bonded to five Mg and one Si atom to form distorted OMg5Si octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are two shorter (2.16 Å) and two longer (2.20 Å) O–Mg bond lengths. In the ninth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The O–Mg bond length is 2.18 Å. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to five Mg and one Co atom to form a mixture of edge and corner-sharing OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are one shorter (1.99 Å) and two longer (2.12 Å) O–Mg bond lengths. In the thirteenth O site, O is bonded to five Mg and one Si atom to form distorted OMg5Si octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. Both O–Mg bond lengths are 2.16 Å. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.11 Å) and two longer (2.15 Å) O–Mg bond lengths. In the fifteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Both O–Mg bond lengths are 2.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YHfMg30O32 by Materials Project

Mg30YHfO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.15 Å) and two longer (2.18 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.16 Å) and two longer (2.17 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.20 Å) and four longer (2.27 Å) Y–O bond lengths. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.20 Å) Hf–O bond lengths. There are fifteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.17 Å. In the fourth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.18 Å. In the fifth O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of O–Mg bond distances ranging from 2.05–2.21 Å. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and two longer (2.17 Å) O–Mg bond lengths. In the seventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.11 Å) and two longer (2.18 Å) O–Mg bond lengths. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the ninth O site, O is bonded to four equivalent Mg, one Y, and one Hf atom to form OYHfMg4 octahedra that share corners with six OYHfMg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYHfMg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYHfMg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.09 Å) and two longer (2.17 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Mg bond length is 2.17 Å. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.16 Å. In the fifteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and three longer (2.17 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.95 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.11 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.25 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.08 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.22 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.07 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.11 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.95 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.23 Å. In the tenth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.21 Å. In the eleventh Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.03 Å. In the twelfth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.00 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.54 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. Both Si–Si bond lengths are 2.45 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.49 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.52 Å. In the ninth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.96 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.04 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.03 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.98 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.72 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.89 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.02 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.98 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.01 Å. In the tenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.72 Å. In the eleventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.95 Å. In the twelfth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.89 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.68 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.37 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.36 Å) and one longer (2.39 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.71 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the ninth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the tenth Si site, Si is bonded in a 6-coordinate geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.13 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.08 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.18 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.00 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.09 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.12 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.03 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.11 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.76 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.92 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.87 Å. In the fourth Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.50 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.52 Å) and one longer (2.74 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.53 Å) and one longer (2.64 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.55 Å. In the eighth Si site, Si is bonded in a 1-coordinate geometry to two Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.70 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.50 Å) and one longer (2.61 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.84 Å. In the eleventh Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.45 Å) and one longer (2.48 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 2-coordinate geometry to two Mg and five Si atoms. The Si–Si bond length is 2.64 Å. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.62 Å. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.50 Å. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.62 Å. In the eighteenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30CuSiO32 by Materials Project

Mg30CuSiO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.98–2.41 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.36 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CuO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (2.12 Å) and four longer (2.15 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.24 Å) and four longer (2.29 Å) Cu–O bond lengths. Si is bonded to six O atoms to form SiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.87 Å) and two longer (1.92 Å) Si–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Cu atom to form OMg5Cu octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fifth O site, O is bonded to five Mg and one Cu atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the sixth O site, O is bonded to five Mg and one Si atom to form distorted OMg5Si octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. The O–Mg bond length is 2.41 Å. In the seventh O site, O is bonded to five Mg and one Si atom to form distorted OMg5Si octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are two shorter (2.17 Å) and two longer (2.20 Å) O–Mg bond lengths. In the eighth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The O–Mg bond length is 2.18 Å. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.13 Å) and two longer (2.15 Å) O–Mg bond lengths. In the eleventh O site, O is bonded to five Mg and one Cu atom to form OMg5Cu octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are one shorter (1.98 Å) and two longer (2.13 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to five Mg and one Si atom to form distorted OMg5Si octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. Both O–Mg bond lengths are 2.17 Å. In the thirteenth O site, O is bonded to five Mg and one Cu atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of O–Mg bond distances ranging from 1.98–2.13 Å. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are one shorter (2.11 Å) and two longer (2.15 Å) O–Mg bond lengths. In the fifteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Both O–Mg bond lengths are 2.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg30SiO32 by Materials Project

LiMg30SiO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.22 Å) Li–O bond lengths. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.04–2.38 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.09 Å) and four longer (2.15 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and two longer (2.35 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. Si is bonded to six O atoms to form SiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.88 Å) and two longer (1.91 Å) Si–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fifth O site, O is bonded to one Li and five Mg atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the sixth O site, O is bonded to one Li and five Mg atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.09 Å) and two longer (2.12 Å) O–Mg bond lengths. In the seventh O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The O–Mg bond length is 2.38 Å. In the eighth O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.15 Å) and two longer (2.20 Å) O–Mg bond lengths. In the ninth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The O–Mg bond length is 2.17 Å. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to one Li and five Mg atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are one shorter (2.04 Å) and two longer (2.12 Å) O–Mg bond lengths. In the thirteenth O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. Both O–Mg bond lengths are 2.15 Å. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.11 Å) and two longer (2.15 Å) O–Mg bond lengths. In the fifteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Both O–Mg bond lengths are 2.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is delta Molybdenum Boride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.96 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.10 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.20 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.08 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.19 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.09 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.09 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.95 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.21 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.18 Å. In the eleventh Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.07 Å. In the twelfth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.10 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.60 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.60 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.47 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗