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DOE OSTI2020

Materials Data on Mg14MnSiO16 by Materials Project

Mg14MnSiO16 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are nine 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 MnO6 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 2.06–2.15 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 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 2.14–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 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 2.14–2.17 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 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 2.14–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are four shorter (2.15 Å) and two longer (2.16 Å) Mg–O bond lengths. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent MnO6 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) Mn–O bond lengths. Si is bonded to six O atoms to form SiO6 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 two shorter (2.15 Å) and four longer (2.24 Å) Si–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Mn atom to form a mixture of corner and edge-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to five Mg and one Si atom to form a mixture of corner and edge-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to five Mg and one Si atom to form a mixture of corner and edge-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.16 Å. 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 OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O is bonded to four Mg and two equivalent Mn atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to four Mg and two equivalent Si atoms to form OMg4Si2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to five Mg and one Mn atom to form a mixture of corner and edge-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.15 Å. In the ninth O site, O is bonded to five Mg and one Si atom to form a mixture of corner and edge-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Mg bond length is 2.06 Å. In the tenth O site, O is bonded to five Mg and one Si atom to form a mixture of corner and edge-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.06 Å) and two longer (2.16 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHfMg14O15 by Materials Project

RbMg14HfO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.60 Å) and two longer (2.73 Å) Rb–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO5 square pyramids and edges with eight MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO5 square pyramids and edges with eight MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.10 Å. In the third Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, edges with four MgO6 octahedra, and edges with two equivalent HfO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 1.97–2.29 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.06–2.29 Å. In the fifth Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are one shorter (2.06 Å) and two longer (2.18 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.67 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.04–2.30 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent HfO5 trigonal bipyramids, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.55 Å. In the ninth Mg site, Mg is bonded in a see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.39 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one HfO5 trigonal bipyramid, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Mg–O bond distances ranging from 2.09–2.37 Å. Hf is bonded to five O atoms to form distorted HfO5 trigonal bipyramids that share corners with four MgO6 octahedra, corners with two equivalent HfO5 trigonal bipyramids, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 59–77°. There are a spread of Hf–O bond distances ranging from 2.01–2.14 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Mg and one Hf atom. In the second O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, corners with two equivalent OHf2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. In the fourth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with four equivalent OMg5 square pyramids, and edges with four OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, edges with four OMg6 octahedra, edges with four OMg5 square pyramids, and edges with two ORb2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the sixth O site, O is bonded to two equivalent Rb and three Mg atoms to form ORb2Mg3 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OHf2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to three Mg and two equivalent Hf atoms to form distorted OHf2Mg3 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with four ORb2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with six OMg6 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the ninth O site, O is bonded to six Mg atoms to form distorted OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one OHf2Mg3 trigonal bipyramid, edges with six OMg6 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the tenth O site, O is bonded in a 5-coordinate geometry to one Rb, three Mg, and one Hf atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with six OMg6 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14CuSi by Materials Project

Mg14CuSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.26 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.26 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with ten MgMg8Cu2Si2 cuboctahedra, and faces with eight MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.11 Å. There are one shorter (3.02 Å) and one longer (3.16 Å) Mg–Cu bond lengths. There are one shorter (2.99 Å) and one longer (3.19 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with ten MgMg8Cu2Si2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.29 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, one Cu, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.04–3.15 Å. The Mg–Cu bond length is 2.94 Å. The Mg–Si bond length is 2.96 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Cu atom to form distorted MgMg11Cu cuboctahedra that share corners with ten MgMg11Cu cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Cu bond length is 3.06 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Si atom to form distorted MgMg11Si cuboctahedra that share corners with ten MgMg11Cu cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. The Mg–Si bond length is 3.06 Å. Cu is bonded in a 12-coordinate geometry to ten Mg atoms. Si is bonded in a 12-coordinate geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg30CdO32 by Materials Project

Mg30YCdO32 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 2.08–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.19 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 four shorter (2.15 Å) and two longer (2.16 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 (2.14 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 YO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.09–2.24 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 2.15–2.18 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 1–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 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 CdO6 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 2.14–2.19 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent CdO6 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 (2.25 Å) Y–O bond lengths. Cd is bonded to six O atoms to form CdO6 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 (2.20 Å) and four longer (2.32 Å) Cd–O bond lengths. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form a mixture of edge and corner-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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°. 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 0–3°. Both O–Mg bond lengths are 2.16 Å. In the fifth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.13 Å) and two longer (2.19 Å) O–Mg bond lengths. 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 OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.14 Å) and two longer (2.16 Å) O–Mg bond lengths. In the seventh 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 1–5°. In the eighth O site, O is bonded to four equivalent Mg, one Y, and one Cd atom to form OYMg4Cd octahedra that share corners with six OYMg4Cd octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg4Cd octahedra and edges with twelve OYMg5 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 a mixture of edge and corner-sharing OMg6 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 a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.19 Å. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of O–Mg bond distances ranging from 2.14–2.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHfMg30O31 by Materials Project

RbMg30HfO31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb is bonded to five O atoms to form RbO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.45 Å) and one longer (2.54 Å) Rb–O bond lengths. There are ten 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 HfO6 octahedra, corners with two equivalent RbO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.93–2.26 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, a cornercorner with one RbO5 square pyramid, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.01 Å) and four longer (2.26 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.16 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 HfO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one RbO5 square pyramid, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.16–2.20 Å. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one RbO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one RbO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the tenth 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 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.10–2.13 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OHfMg5 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 five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg6 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to one Rb and five Mg atoms to form a mixture of corner and edge-sharing ORbMg5 octahedra. The corner-sharing octahedral tilt angles are 5°. 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 0–5°. In the fifth O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth 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 2–5°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the ninth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the tenth 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 0–9°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg30SiO32 by Materials Project

CsMg30SiO32 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 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 (2.48 Å) and four longer (2.49 Å) Cs–O bond lengths. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent CsO6 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 1.85–2.48 Å. In the second 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 (2.12 Å) and two longer (2.37 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 2.10–2.22 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 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 (1.87 Å) and four longer (2.24 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 CsO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four shorter (2.17 Å) and two longer (2.21 Å) Mg–O bond lengths. 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 0–4°. There are a spread of Mg–O bond distances ranging from 2.16–2.18 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 SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mg–O bond distances ranging from 2.15–2.23 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 CsO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mg–O bond distances ranging from 2.12–2.25 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 (1.86 Å) and two longer (1.98 Å) Si–O bond length. There are twelve inequivalent O sites. In the first 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 0–5°. In the second 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 0–6°. In the third O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. 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 OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O site, O is bonded to five Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the sixth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. The O–Mg bond length is 1.85 Å. In the seventh O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of O–Mg bond distances ranging from 1.85–2.25 Å. 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 0–10°. 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 0–10°. There are two shorter (2.15 Å) and two longer (2.17 Å) O–Mg bond lengths. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eleventh O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. Both O–Mg bond lengths are 2.25 Å. In the twelfth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.21 Å) and two longer (2.25 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg14BO15 by Materials Project

LiMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with two equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–O bond distances ranging from 2.13–2.27 Å. There are ten 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 LiO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 1.97–2.28 Å. In the second Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are one shorter (2.02 Å) and two longer (2.14 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with seven MgO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of Mg–O bond distances ranging from 1.98–2.23 Å. In the fifth Mg site, Mg is bonded in a square co-planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with six MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Mg–O bond distances ranging from 2.09–2.28 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with eight MgO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the eighth 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 0–8°. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with three equivalent MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Mg–O bond distances ranging from 1.98–2.34 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Mg–O bond distances ranging from 2.04–2.26 Å. B is bonded in a 3-coordinate geometry to five O atoms. There are a spread of B–O bond distances ranging from 1.49–2.18 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with three OMg5B octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–84°. In the second O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with four OLiMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. In the third O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four OLiMg5 octahedra, a cornercorner with one OMg5 square pyramid, and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with six OLi2Mg4 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with ten OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O site, O is bonded to two equivalent Li and four Mg atoms to form a mixture of corner and edge-sharing OLi2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OMg5B octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with six OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O site, O is bonded to four Mg and two equivalent B atoms to form distorted OMg4B2 octahedra that share corners with six OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with six OMg5B octahedra. The corner-sharing octahedra tilt angles range from 0–21°. In the tenth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with four equivalent OLiMg5 octahedra, edges with ten OLiMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–5°. In the eleventh O site, O is bonded in a 1-coordinate geometry to four Mg and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14FeSi by Materials Project

Mg14FeSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SiMg10Fe2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.25 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent FeMg10Si2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.26 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Si atoms to form distorted MgMg8Fe2Si2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent FeMg10Si2 cuboctahedra, edges with two equivalent SiMg10Fe2 cuboctahedra, edges with ten MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with eight MgMg8Fe2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.12 Å. There are one shorter (3.02 Å) and one longer (3.17 Å) Mg–Fe bond lengths. There are one shorter (2.99 Å) and one longer (3.20 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent FeMg10Si2 cuboctahedra, corners with four equivalent SiMg10Fe2 cuboctahedra, corners with ten MgMg8Fe2Si2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.29 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, one Fe, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.02–3.18 Å. The Mg–Fe bond length is 2.91 Å. The Mg–Si bond length is 2.93 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Fe atom to form distorted MgMg11Fe cuboctahedra that share corners with ten MgMg11Fe cuboctahedra, edges with two equivalent FeMg10Si2 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one FeMg10Si2 cuboctahedra, faces with three equivalent SiMg10Fe2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Fe bond length is 3.01 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Si atom to form distorted MgMg11Si cuboctahedra that share corners with ten MgMg11Fe cuboctahedra, edges with two equivalent SiMg10Fe2 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one SiMg10Fe2 cuboctahedra, faces with three equivalent FeMg10Si2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. The Mg–Si bond length is 3.03 Å. Fe is bonded to ten Mg and two equivalent Si atoms to form distorted FeMg10Si2 cuboctahedra that share corners with six equivalent FeMg10Si2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent SiMg10Fe2 cuboctahedra, edges with eight MgMg11Fe cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. Both Fe–Si bond lengths are 3.11 Å. Si is bonded to ten Mg and two equivalent Fe atoms to form distorted SiMg10Fe2 cuboctahedra that share corners with six equivalent SiMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent FeMg10Si2 cuboctahedra, edges with eight MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg30CdO32 by Materials Project

Mg30YCdO32 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 MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent CdO6 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 2.01–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 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 (2.08 Å) and four longer (2.17 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 a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CdO6 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 (2.00 Å) and four longer (2.19 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 CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.13–2.21 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 0–3°. There are two shorter (2.16 Å) and four longer (2.17 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 YO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 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 CdO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.23 Å) and two longer (2.24 Å) Y–O bond lengths. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.32 Å. There are twelve 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 OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to five Mg and one Cd atom to form a mixture of corner and edge-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–4°. 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 OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. 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 octahedra tilt angles range from 0–5°. In the sixth 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 octahedra tilt angles range from 0–5°. There are two shorter (2.21 Å) and two longer (2.22 Å) O–Mg bond lengths. In the seventh O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The O–Mg bond length is 2.01 Å. In the eighth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of O–Mg bond distances ranging from 2.01–2.19 Å. In the ninth 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 tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.19 Å. In the twelfth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.13 Å) and two longer (2.19 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Si8HO32 by Materials Project

Mg16Si8HO32 crystallizes in the orthorhombic Pmm2 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 four SiO4 tetrahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the fourth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.40 Å. In the fifth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are one shorter (2.07 Å) and five longer (2.13 Å) Mg–O bond lengths. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Si–O bond distances ranging from 1.65–1.72 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Si–O bond distances ranging from 1.66–1.73 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Si–O bond distances ranging from 1.66–1.74 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Si–O bond distances ranging from 1.66–1.73 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifth O site, O is bonded in a square pyramidal geometry to five Mg atoms. In the sixth O site, O is bonded in a single-bond geometry to five Mg and one H atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Mg and two equivalent Si atoms. In the eighth O site, O is bonded in a trigonal planar geometry to one Mg and two equivalent Si atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one Mg and two equivalent Si atoms. In the tenth O site, O is bonded in a trigonal planar geometry to one Mg and two equivalent Si atoms. In the eleventh O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the twelfth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn by Materials Project

MgZn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are a spread of Mg–Zn bond distances ranging from 3.14–3.16 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are three shorter (3.14 Å) and six longer (3.15 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg and six Zn atoms. All Mg–Mg bond lengths are 3.15 Å. All Mg–Zn bond lengths are 2.72 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are a spread of Mg–Zn bond distances ranging from 3.13–3.15 Å. In the fifth Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg and six Zn atoms. The Mg–Mg bond length is 3.15 Å. All Mg–Zn bond lengths are 2.73 Å. In the sixth Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are seven shorter (3.14 Å) and two longer (3.15 Å) Mg–Zn bond lengths. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.80 Å. In the second Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. Both Zn–Zn bond lengths are 2.58 Å. In the third Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. Both Zn–Zn bond lengths are 2.77 Å. In the fourth Zn site, Zn is bonded to eight Mg and four equivalent Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.78 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.79 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.79 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.30 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.23 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to two Mg and seven Si atoms. The Mg–Mg bond length is 3.05 Å. There are a spread of Mg–Si bond distances ranging from 2.70–3.17 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and six Si atoms. There are one shorter (2.91 Å) and one longer (2.92 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.09 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are one shorter (3.05 Å) and one longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.73–3.07 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.19 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.09 Å. There are eight inequivalent Si sites. In the first 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 2.45–2.78 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 2.56–2.77 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.50 Å. In the fourth 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 2.51–2.91 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three 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 six Mg and three Si atoms. The Si–Si bond length is 2.64 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to four Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14GaC by Materials Project

Mg14GaC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.22 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.27 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, one Ga, and one C atom. Both Mg–Mg bond lengths are 2.88 Å. The Mg–Ga bond length is 3.04 Å. The Mg–C bond length is 2.21 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.48 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, one Ga, and one C atom. There are one shorter (3.28 Å) and one longer (3.32 Å) Mg–Mg bond lengths. The Mg–Ga bond length is 2.91 Å. The Mg–C bond length is 2.39 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Ga atom. The Mg–Ga bond length is 2.93 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg, one Ga, and one C atom. The Mg–Ga bond length is 3.14 Å. The Mg–C bond length is 2.93 Å. Ga is bonded in a 12-coordinate geometry to ten Mg atoms. C is bonded in a 6-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14MnC by Materials Project

Mg14MnC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.19 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, two equivalent Mn, and one C atom. Both Mg–Mg bond lengths are 2.96 Å. There are one shorter (3.09 Å) and one longer (3.19 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.24 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.52 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, one Mn, and one C atom. There are one shorter (3.19 Å) and one longer (3.29 Å) Mg–Mg bond lengths. The Mg–Mn bond length is 2.94 Å. The Mg–C bond length is 2.44 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to nine Mg and one Mn atom. The Mg–Mn bond length is 2.88 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, one Mn, and one C atom. The Mg–Mn bond length is 2.98 Å. The Mg–C bond length is 2.79 Å. Mn is bonded to twelve Mg atoms to form corner-sharing MnMg12 cuboctahedra. C is bonded in a 6-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.18 Å. In the second 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 2.77–3.06 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 2.71–3.02 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 2.70–3.00 Å. In the fifth 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 2.78–2.97 Å. In the sixth 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 2.69–3.10 Å. In the seventh 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 2.71–3.12 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 2.74–3.06 Å. There are sixteen inequivalent Si sites. In the first 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 2.40–2.45 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. 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 2.42–2.51 Å. In the fourth 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 2.39–2.54 Å. In the fifth 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 sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.55 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.56 Å) Si–Si bond lengths. In the eighth 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 2.41–2.56 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 2.48 Å. In the tenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.44 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.46 Å. 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 6-coordinate geometry to three Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to five 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaHfMg14O16 by Materials Project

CaMg14HfO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–O bond distances ranging from 2.19–2.30 Å. There are nine 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 CaO6 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 2.05–2.21 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 2.13–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.16–2.21 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.16–2.21 Å. In the fifth 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 0–1°. There are a spread of Mg–O bond distances ranging from 2.17–2.19 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.24 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.24 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.11–2.22 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to one Ca and five Mg atoms to form OCaMg5 octahedra that share corners with six OCaMg5 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 five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OCaMg5 octahedra and edges with twelve OMg6 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 OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O site, O is bonded to two equivalent Ca and four Mg atoms to form OCa2Mg4 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four Mg and two equivalent Hf atoms to form OHf2Mg4 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHf2Mg4 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to one Ca, four Mg, and one Hf atom to form OCaHfMg4 octahedra that share corners with six OCaHfMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded to one Ca, four Mg, and one Hf atom to form OCaHfMg4 octahedra that share corners with six OCaHfMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.26 Å. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCaHfMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCaHfMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.09 Å) and two longer (2.19 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaYMg14O16 by Materials Project

CaMg14YO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–O bond distances ranging from 2.21–2.32 Å. There are nine 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 CaO6 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 2.06–2.22 Å. In the second 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 2.10–2.21 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent YO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.14–2.28 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent YO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.14–2.28 Å. In the fifth 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 0–2°. There are a spread of Mg–O bond distances ranging from 2.19–2.22 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.26 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.07–2.31 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.26 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.10–2.28 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–O bond distances ranging from 2.19–2.28 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to one Ca and five Mg atoms to form OCaMg5 octahedra that share corners with six OCaMg5 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 five Mg and one Y atom to form OYMg5 octahedra that share corners with six OCaMg5 octahedra and edges with twelve OMg6 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 OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O site, O is bonded to two equivalent Ca and four Mg atoms to form OCa2Mg4 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to one Ca, four Mg, and one Y atom to form OCaYMg4 octahedra that share corners with six OCaYMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded to one Ca, four Mg, and one Y atom to form OCaYMg4 octahedra that share corners with six OCaYMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.28 Å. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCaYMg4 octahedra and edges with twelve OCaMg5 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 OCaYMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.10 Å) and two longer (2.21 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.98 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.17 Å. In the second Mg site, Mg is bonded to two Mg and four Si atoms to form distorted corner-sharing MgMg2Si4 tetrahedra. There are one shorter (3.08 Å) and one longer (3.23 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–2.83 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.89–3.09 Å. 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 two Mg and eleven Si atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.71–3.15 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to three Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.12 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.14 Å. There are eight 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 2.55–2.87 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.42 Å) and one longer (2.55 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. Both Si–Si bond lengths are 2.62 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.48 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the sixth 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 2.47–2.57 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eighth Si site, Si is bonded in a distorted body-centered cubic geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗