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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg30BCO32 by Materials Project

Mg30BCO32 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 BO6 octahedra, corners with two equivalent CO6 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 2.11–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BO6 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 (2.14 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°. All Mg–O bond lengths are 2.13 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CO6 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 (2.11 Å) and four longer (2.12 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 BO6 octahedra, an edgeedge with one CO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.12 Å) and two longer (2.13 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 octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.13 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 BO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 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 CO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. B is bonded to six O atoms to form BO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 2.11 Å. C is bonded to six O atoms to form distorted CO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All C–O bond lengths are 2.14 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one B atom to form OMg5B octahedra that share corners with six OMg5B 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 four OMg5B octahedra, corners with two equivalent OMg5C square pyramids, edges with ten OMg6 octahedra, and edges with two OMg5C square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to five Mg and one C atom to form distorted OMg5C square pyramids that share corners with four equivalent OMg6 octahedra, corners with two equivalent OMg5C square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5C square pyramids. The corner-sharing octahedral tilt angles are 1°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with nine OMg5B octahedra, and edges with three OMg5C square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O site, O is bonded to five Mg and one B atom to form OMg5B octahedra that share corners with four OMg5B octahedra, corners with two equivalent OMg5C square pyramids, edges with ten OMg5B octahedra, and edges with two OMg5C square pyramids. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to five Mg and one C atom to form distorted OMg5C square pyramids that share corners with four OMg5B octahedra, corners with two equivalent OMg5C square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5C square pyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh O site, O is bonded to five Mg and one C atom to form distorted OMg5C square pyramids that share corners with four OMg5B octahedra, corners with two equivalent OMg5C square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5C square pyramids. The corner-sharing octahedral tilt angles are 1°. Both O–Mg bond lengths are 2.11 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 octahedral tilt angles are 0°. 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 octahedral tilt angles are 0°. There are two shorter (2.12 Å) and two longer (2.14 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 four OMg6 octahedra, corners with two equivalent OMg5C square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5C square pyramids. The corner-sharing octahedral tilt angles are 0°. 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 octahedral tilt angles are 0°. There are one shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30BCO32 by Materials Project

Mg30BCO32 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 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 2.03–2.15 Å. In the second 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 two shorter (2.09 Å) and four longer (2.13 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°. All Mg–O bond lengths are 2.12 Å. 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 two shorter (2.10 Å) and four longer (2.14 Å) Mg–O bond lengths. 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 1–36°. There are a spread of Mg–O bond distances ranging from 2.08–2.26 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 0–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the seventh 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 0–7°. There are four shorter (2.12 Å) and two longer (2.15 Å) Mg–O bond lengths. In the eighth 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 four shorter (2.11 Å) and two longer (2.17 Å) Mg–O bond lengths. B is bonded in a linear geometry to two equivalent O atoms. Both B–O bond lengths are 1.37 Å. C is bonded in a distorted square co-planar geometry to four equivalent O atoms. All C–O bond lengths are 2.14 Å. There are eight inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O site, O is bonded to five Mg and one C atom to form distorted OMg5C square pyramids that share corners with two equivalent OMg6 octahedra, corners with four OMg5 square pyramids, edges with eight OMg6 octahedra, and edges with two equivalent OMg5C square pyramids. The corner-sharing octahedral tilt angles are 2°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5C square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5C square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with seven OMg6 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded in a distorted single-bond geometry to four equivalent Mg and one B atom. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with eight OMg6 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. 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 0–1°.

36 MATERIALS SCIENCE↗