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DOE OSTI2020

Materials Data on BaMg30SiO32 by Materials Project

BaMg30SiO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to six O atoms to form BaO6 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 (2.43 Å) and two longer (2.44 Å) Ba–O bond lengths. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 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 2.03–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.93–2.24 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.15 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 four shorter (2.13 Å) and two longer (2.16 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 BaO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mg–O bond distances ranging from 2.08–2.30 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 0–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.20 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 1–7°. There are a spread of Mg–O bond distances ranging from 2.16–2.20 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 BaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.11–2.26 Å. Si is bonded to six O atoms to form SiO6 octahedra that share corners with two equivalent BaO6 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 (2.33 Å) Si–O bond lengths. There are eleven 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 one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. 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 0–4°. 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 0–4°. Both O–Mg bond lengths are 2.16 Å. In the fifth O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.22 Å) and two longer (2.26 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 OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. 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 OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eighth O site, O is bonded to one Ba, four equivalent Mg, and one Si atom to form OBaMg4Si octahedra that share corners with six OBaMg4Si octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OBaMg4Si octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OBaMg4Si octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.08 Å) and two longer (2.20 Å) O–Mg bond lengths. 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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg30SnO32 by Materials Project

BaMg30SnO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 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 (2.42 Å) and two longer (2.43 Å) Ba–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent SnO6 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 1.95–2.25 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SnO6 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 (2.20 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO6 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 (1.93 Å) and four longer (2.23 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one SnO6 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 2.16–2.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.18 Å) and four longer (2.19 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SnO6 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 2.14–2.22 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.12–2.25 Å. Sn2+ is bonded to six O2- atoms to form SnO6 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 (2.32 Å) and two longer (2.36 Å) Sn–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Sn2+ atom to form OMg5Sn octahedra that share corners with six OMg5Sn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Sn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Sn2+ atom to form a mixture of edge and corner-sharing OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Sn2+ atom to form a mixture of edge and corner-sharing OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.16 Å) and two longer (2.22 Å) O–Mg bond lengths. In the seventh O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OMg5Sn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Mg bond length is 1.95 Å. In the eighth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OMg5Sn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 1.95–2.25 Å. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.12 Å) and two longer (2.19 Å) O–Mg bond lengths. In the twelfth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OMg5Sn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.25 Å. In the thirteenth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OMg5Sn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.22 Å) and two longer (2.25 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30CrBO32 by Materials Project

Mg30CrBO32 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 CrO6 octahedra, corners with two equivalent BO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.99–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CrO6 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 (2.11 Å) and two 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 a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BO6 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 (2.01 Å) and four longer (2.16 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 CrO6 octahedra, an edgeedge with one BO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 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 octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. Cr is bonded to six O atoms to form CrO6 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 (2.05 Å) and two longer (2.07 Å) Cr–O bond lengths. B is bonded to six O atoms to form distorted BO6 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 (2.25 Å) and four longer (2.27 Å) B–O bond lengths. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Cr atom to form a mixture of edge and corner-sharing OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg5Cr octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the third O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four equivalent OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedral tilt angles are 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, edges with nine OMg5Cr octahedra, and edges with three OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O site, O is bonded to five Mg and one Cr atom to form OMg5Cr octahedra that share corners with four OMg5Cr octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg5Cr octahedra, and edges with two OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OMg5Cr octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. The O–Mg bond length is 1.99 Å. In the seventh O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OMg5Cr octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of O–Mg bond distances ranging from 1.99–2.12 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 0–4°. 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 0–4°. There are two shorter (2.13 Å) and two longer (2.15 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 OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OMg5Cr octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. Both O–Mg bond lengths are 2.12 Å. In the twelfth O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OMg5Cr octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.10 Å) and two longer (2.12 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Sb2(TeSe)3 by Materials Project

Bi2Sb2(TeSe)3 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Sb2(TeSe)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent SbTe3Se3 octahedra, corners with three equivalent TeSb3Se3 octahedra, edges with three equivalent SbTe3Se3 octahedra, edges with three equivalent TeSb3Se3 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are three shorter (2.90 Å) and three longer (3.11 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form BiTe3Se3 octahedra that share corners with three equivalent SbTe3Se3 octahedra, edges with three equivalent SbTe3Se3 octahedra, and edges with six equivalent BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.06 Å. All Bi–Se bond lengths are 3.10 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent BiTe3Se3 octahedra, edges with three equivalent BiTe3Se3 octahedra, and edges with six equivalent SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Te bond lengths are 3.01 Å. All Sb–Se bond lengths are 3.06 Å. In the second Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Te bond lengths are 3.01 Å. All Sb–Se bond lengths are 3.05 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Sb3+ and three equivalent Se2- atoms to form distorted TeSb3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, corners with three equivalent SeBi3Sb3 octahedra, edges with three equivalent BiSe6 octahedra, edges with three equivalent SeBi3Sb3 octahedra, and edges with six equivalent TeSb3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. All Te–Se bond lengths are 3.92 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form SeBi3Sb3 octahedra that share corners with three equivalent TeSb3Se3 octahedra, edges with three equivalent TeSb3Se3 octahedra, and edges with six equivalent SeBi3Sb3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Se2- site, Se2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form edge-sharing SeBi3Sb3 octahedra. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30AlBiO32 by Materials Project

Mg30AlBiO32 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 Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.93–2.25 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.19 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and two longer (2.21 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- 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 2.13–2.20 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 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 2.13–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BiO6 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 2.09–2.20 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.71 Å) and four longer (2.13 Å) Al–O bond length. Bi1+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent AlO6 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 (2.34 Å) and two longer (2.68 Å) Bi–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Al3+ atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.14 Å) and two longer (2.17 Å) O–Mg bond lengths. In the second O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form OMg5Bi octahedra that share corners with six OMg5Al octahedra and edges with ten OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.19 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.20 Å. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and two longer (2.19 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with eleven OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Mg2+, one Al3+, and one Bi1+ atom. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded to five Mg2+ and one Al3+ atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.14 Å. In the fourteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of O–Mg bond distances ranging from 2.13–2.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30BWO32 by Materials Project

Mg30WBO32 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 WO6 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 2.10–2.14 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 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 2.00–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.14 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 (2.12 Å) and two longer (2.16 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 WO6 octahedra, an edgeedge with one BO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.08–2.21 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 2.13–2.16 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 WO6 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 2.11–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BO6 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 2.13–2.16 Å. W is bonded to six O atoms to form WO6 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 two shorter (2.12 Å) and four longer (2.17 Å) W–O bond lengths. B is bonded to six O atoms to form distorted BO6 octahedra that share corners with two equivalent WO6 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 (2.17 Å) and four longer (2.27 Å) B–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded to five Mg and one W atom to form OMg5W octahedra that share corners with four OMg5W octahedra, corners with two equivalent OMg5B square pyramids, and edges with twelve OMg5W octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OMg5W octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. 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 OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B 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 four OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and two longer (2.16 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 equivalent OMg6 octahedra, edges with ten OMg5W octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O site, O is bonded to four equivalent Mg, one W, and one B atom to form OMg4BW octahedra that share corners with six OMg4BW octahedra, edges with eight OMg5W octahedra, and edges with four equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4BW octahedra, edges with ten OMg5W octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. 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 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30TiCO32 by Materials Project

Mg30TiCO32 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 Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent TiO6 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 2.10–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- 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 2.07–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- 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 (2.16 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- 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 (2.16 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- 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 2.12–2.17 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one TiO6 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 2.12–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- 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 2.11–2.15 Å. Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.91 Å) and four longer (2.15 Å) Ti–O bond lengths. C2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All C–O bond lengths are 2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Ti2+ atom to form OMg5Ti octahedra that share corners with six OMg5Ti octahedra, edges with ten OMg5Ti octahedra, and edges with two equivalent OMg4Ti square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to five Mg2+ and one C2+ atom to form OMg5C octahedra that share corners with six OMg5C octahedra, corners with two equivalent OMg4Ti square pyramids, and edges with ten OMg5C octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.14 Å) and two longer (2.15 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with eleven OMg5Ti octahedra, and an edgeedge with one OMg4Ti square pyramid. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to four equivalent Mg2+ and one Ti2+ atom to form OMg4Ti square pyramids that share corners with eight OMg5C octahedra, a cornercorner with one OMg4Ti square pyramid, and edges with eight OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 9–81°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg4Ti square pyramids, and edges with twelve OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to six Mg2+ 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↗
DOE OSTI2020

Materials Data on Bi(SbTe2)3 by Materials Project

Bi(SbTe2)3 is MAX Phase-like structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Bi(SbTe2)3 sheets oriented in the (1, 0, 0) direction. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with two equivalent BiTe6 octahedra, and edges with seven SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–Te bond distances ranging from 3.11–3.26 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Te bond distances ranging from 3.01–3.25 Å. In the second Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with two equivalent BiTe6 octahedra, and edges with seven SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Te bond distances ranging from 3.04–3.22 Å. In the third Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent BiTe6 octahedra, an edgeedge with one BiTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–Te bond distances ranging from 3.03–3.21 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Bi3+ and five Sb3+ atoms to form edge-sharing TeBiSb5 octahedra. In the second Te2- site, Te2- is bonded to two equivalent Bi3+ and four Sb3+ atoms to form edge-sharing TeBi2Sb4 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Bi3+ and one Sb3+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to one Bi3+ and two equivalent Sb3+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ atoms. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlP2O11 by Materials Project

Al2(PO6)3PO4 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three phosphoric acid molecules and three Al2(PO6)3 clusters. In each Al2(PO6)3 cluster, there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent PO4 tetrahedra. There is three shorter (1.82 Å) and three longer (1.94 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent PO4 tetrahedra. There is three shorter (1.86 Å) and three longer (1.93 Å) Al–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a single-bond geometry to one Al atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th5C4 by Materials Project

Th5C4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Th5C4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Th sites. In the first Th site, Th is bonded to six C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.62 Å) and three longer (2.79 Å) Th–C bond lengths. In the second Th site, Th is bonded to six equivalent C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Th–C bond lengths are 2.70 Å. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent C atoms. All Th–C bond lengths are 2.50 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBi3Te4 by Materials Project

(InBi2Te3)2InBi5Te6 is MAX Phase-like structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one InBi2Te3 sheet oriented in the (0, 0, 1) direction and one InBi5Te6 sheet oriented in the (0, 0, 1) direction. In the InBi2Te3 sheet, there are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three BiTe6 octahedra, and edges with six InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of In–Te bond distances ranging from 2.95–3.29 Å. In the second In1+ site, In1+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three BiTe6 octahedra, and edges with six InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of In–Te bond distances ranging from 2.95–3.29 Å. There are four inequivalent Bi+2.33+ sites. In the first Bi+2.33+ site, Bi+2.33+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.57–3.61 Å. In the second Bi+2.33+ site, Bi+2.33+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are two shorter (3.57 Å) and one longer (3.61 Å) Bi–Te bond lengths. In the third Bi+2.33+ site, Bi+2.33+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent InTe6 octahedra, edges with three InTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–Te bond distances ranging from 3.11–3.30 Å. In the fourth Bi+2.33+ site, Bi+2.33+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent InTe6 octahedra, edges with three InTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–Te bond distances ranging from 3.12–3.29 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three In1+ and three Bi+2.33+ atoms to form TeIn3Bi3 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeIn3Bi3 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded to three In1+ and three Bi+2.33+ atoms to form TeIn3Bi3 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeIn3Bi3 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three In1+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three In1+ atoms. In the fifth Te2- site, Te2- is bonded to six Bi+2.33+ atoms to form TeBi6 octahedra that share corners with three equivalent TeIn3Bi3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the sixth Te2- site, Te2- is bonded to six Bi+2.33+ atoms to form TeBi6 octahedra that share corners with three equivalent TeIn3Bi3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the InBi5Te6 sheet, In1+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with two equivalent InTe6 octahedra, and edges with seven BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of In–Te bond distances ranging from 2.97–3.30 Å. There are five inequivalent Bi+2.33+ sites. In the first Bi+2.33+ site, Bi+2.33+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with five BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Bi–Te bond distances ranging from 3.06–3.32 Å. In the second Bi+2.33+ site, Bi+2.33+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are two shorter (3.58 Å) and one longer (3.60 Å) Bi–Te bond lengths. In the third Bi+2.33+ site, Bi+2.33+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are two shorter (3.57 Å) and one longer (3.61 Å) Bi–Te bond lengths. In the fourth Bi+2.33+ site, Bi+2.33+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with two equivalent InTe6 octahedra, and edges with seven BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Bi–Te bond distances ranging from 3.11–3.25 Å. In the fifth Bi+2.33+ site, Bi+2.33+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent InTe6 octahedra, an edgeedge with one InTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Te bond distances ranging from 3.11–3.31 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one In1+ and five Bi+2.33+ atoms to form TeInBi5 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeInBi5 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the second Te2- site, Te2- is bonded to two equivalent In1+ and four Bi+2.33+ atoms to form TeIn2Bi4 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeInBi5 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent In1+ and one Bi+2.33+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one In1+ and two equivalent Bi+2.33+ atoms. In the fifth Te2- site, Te2- is bonded to six Bi+2.33+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the sixth Te2- site, Te2- is bonded to six Bi+2.33+ atoms to form TeBi6 octahedra that share corners with three equivalent TeIn2Bi4 octahedra and edges with nine TeInBi5 octahedra. The corner-sharing octahedra tilt angles range from 4–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14AlCoO16 by Materials Project

Mg14CoAlO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent AlO6 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 2.08–2.25 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CoO6 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 2.03–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- 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 2.11–2.15 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- 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 2.11–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are five shorter (2.12 Å) and one longer (2.13 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. Co1+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 2.12–2.40 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–O bond distances ranging from 1.86–2.12 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Al3+ atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to five Mg2+ and one Co1+ atom to form OMg5Co octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to five Mg2+ and one Co1+ atom to form OMg5Co octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.09 Å) and two longer (2.12 Å) O–Mg bond lengths. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Al3+ atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to four Mg2+ and two equivalent Co1+ atoms to form OMg4Co2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Co2 octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to four Mg2+, one Co1+, and one Al3+ atom to form distorted OMg4AlCo octahedra that share corners with six OMg4AlCo octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4AlCo octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4AlCo octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. Both O–Mg bond lengths are 2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg30AlO32 by Materials Project

RbMg30AlO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 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 (2.40 Å) and four longer (2.41 Å) Rb–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 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 1.89–2.33 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent AlO6 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 (2.27 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- 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 2.10–2.19 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 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 (1.91 Å) and four longer (2.20 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.15 Å) and two longer (2.18 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.14 Å) and four longer (2.16 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. Al3+ is bonded to six O2- atoms to form AlO6 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 (1.97 Å) and two longer (2.04 Å) Al–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Al3+ atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Al3+ atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the sixth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The O–Mg bond length is 1.89 Å. In the seventh O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of O–Mg bond distances ranging from 1.89–2.19 Å. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.15 Å) and two longer (2.16 Å) O–Mg bond lengths. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. Both O–Mg bond lengths are 2.19 Å. In the twelfth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.18 Å) and two longer (2.19 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg14AlO16 by Materials Project

Mg14HfAlO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Pmmm 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 AlO6 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 2.12–2.27 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 2.04–2.20 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 HfO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 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 octahedra tilt angles range from 0–2°. There are two shorter (2.15 Å) and four longer (2.16 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, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 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 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 2.10–2.23 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 2.10–2.23 Å. In the eighth 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 HfO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mg–O bond distances ranging from 2.14–2.21 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent AlO6 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 2.15–2.43 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–O bond distances ranging from 1.88–2.15 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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 OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O site, O is bonded to four Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four Mg and two equivalent Hf atoms to form OHf2Mg4 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OHfMg5 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 OMg4Al2 octahedra and edges with twelve OMg5Al 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 six OHf2Mg4 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to four Mg, one Hf, and one Al atom to form distorted OHfMg4Al octahedra that share corners with six OHfMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.14 Å) and two longer (2.15 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg14SnO16 by Materials Project

CaMg14SnO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 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 (2.21 Å) and four longer (2.28 Å) Ca–O bond lengths. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent SnO6 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 2.01–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- 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 0–2°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- 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 0–2°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SnO6 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 2.11–2.26 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SnO6 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 2.11–2.26 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.18–2.21 Å. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 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 (2.21 Å) and four longer (2.36 Å) Sn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to five Mg2+ and one Sn2+ atom to form a mixture of edge and corner-sharing OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.21 Å. In the third O2- site, O2- is bonded to five Mg2+ and one Sn2+ atom to form a mixture of edge and corner-sharing OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.20 Å) and two longer (2.21 Å) O–Mg bond lengths. In the fourth O2- site, O2- is bonded to six Mg2+ 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 1–4°. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and four Mg2+ 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 sixth O2- site, O2- is bonded to six Mg2+ 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 O2- site, O2- is bonded to four Mg2+ and two equivalent Sn2+ atoms to form OMg4Sn2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Sn octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.18 Å. In the ninth O2- site, O2- is bonded to five Mg2+ and one Sn2+ atom to form a mixture of edge and corner-sharing OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The O–Mg bond length is 2.01 Å. In the tenth O2- site, O2- is bonded to five Mg2+ and one Sn2+ atom to form a mixture of edge and corner-sharing OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.01 Å) and two longer (2.20 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg30BiO32 by Materials Project

Mg30YBiO32 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 Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- 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 2.09–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.23 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.16 Å) and two longer (2.17 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.20 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.07–2.29 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.16–2.20 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- 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 1–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent BiO6 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 (2.27 Å) Y–O bond lengths. Bi1+ is bonded to six O2- atoms to form BiO6 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 (2.26 Å) and four longer (2.43 Å) Bi–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Y3+ atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form distorted OMg5Bi octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.18 Å. In the fifth O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form distorted OMg5Bi octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.17 Å) and two longer (2.24 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to six Mg2+ 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 1–6°. In the eighth O2- site, O2- is bonded to four equivalent Mg2+, one Y3+, and one Bi1+ atom to form OYMg4Bi octahedra that share corners with six OYMg4Bi octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OYMg4Bi octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg30CO32 by Materials Project

RbMg30CO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–O bond lengths are 2.41 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 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 1.88–2.34 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 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 (1.91 Å) and four longer (2.20 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- 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 2.09–2.18 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- 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 four shorter (2.11 Å) and two longer (2.20 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, an edgeedge with one CO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- 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 1–9°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. C3+ is bonded to six O2- atoms to form CO6 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 (1.96 Å) and two longer (2.11 Å) C–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to five Mg2+ and one C3+ atom to form a mixture of corner and edge-sharing OMg5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of distorted corner and edge-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the sixth O2- site, O2- is bonded to five Mg2+ and one C3+ atom to form OMg5C octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5C octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of distorted corner and edge-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of O–Mg bond distances ranging from 1.88–2.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30AlBO32 by Materials Project

Mg30AlBO32 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 AlO6 octahedra, corners with two equivalent BO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.99–2.28 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and two longer (2.25 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the fourth 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 two shorter (2.01 Å) and four longer (2.15 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 AlO6 octahedra, an edgeedge with one BO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. 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 a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 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 AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 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 BO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. Al is bonded to six O atoms to form AlO6 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 (1.98 Å) and two longer (2.01 Å) Al–O bond length. B is bonded to six O atoms to form distorted BO6 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 (2.25 Å) and four longer (2.27 Å) B–O bond lengths. There are sixteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg5Al octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four equivalent OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedral tilt angles are 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, edges with nine OMg5Al octahedra, and edges with three OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with four OMg5Al octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg5Al octahedra, and edges with two OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OMg5Al octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 6–10°. The O–Mg bond length is 1.99 Å. In the seventh O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OMg5Al octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of O–Mg bond distances ranging from 1.99–2.12 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 0–6°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.13 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 OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.11 Å. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OMg5Al octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 6–10°. Both O–Mg bond lengths are 2.12 Å. In the thirteenth O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OMg5Al octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (2.10 Å) and two longer (2.12 Å) O–Mg bond lengths. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.13 Å) and one longer (2.16 Å) O–Mg bond lengths. In the fifteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.15 Å. In the sixteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of O–Mg bond distances ranging from 2.13–2.16 Å.

36 MATERIALS SCIENCE↗