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DOE OSTI2020

Materials Data on HfMg30SbO32 by Materials Project

Mg30HfSbO32 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 SbO6 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 1.88–2.25 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 2.10–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.20 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.17 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Mg–O bond distances ranging from 2.10–2.27 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 1–5°. There are a spread of Mg–O bond distances ranging from 2.16–2.19 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Mg–O bond distances ranging from 2.15–2.21 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mg–O bond distances ranging from 2.12–2.23 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent SbO6 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 (1.98 Å) and four longer (2.15 Å) Hf–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.37 Å) and four longer (2.47 Å) Sb–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Sb atom to form distorted OMg5Sb octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Sb octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.19 Å. In the fifth O site, O is bonded to five Mg and one Sb atom to form a mixture of distorted edge and corner-sharing OMg5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of O–Mg bond distances ranging from 1.88–2.21 Å. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.12 Å) and two longer (2.19 Å) O–Mg bond lengths. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Sb octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O site, O is bonded to four equivalent Mg, one Hf, and one Sb atom to form distorted OHfMg4Sb octahedra that share corners with six OHfMg4Sb octahedra and edges with twelve OMg5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg4Sb octahedra and edges with twelve OMg5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(SbTe2)3 by Materials Project

BiSbTe3Sb2Te3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three BiSbTe3 sheets oriented in the (0, 0, 1) direction and three Sb2Te3 sheets oriented in the (0, 0, 1) direction. In each BiSbTe3 sheet, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.08 Å) and three longer (3.26 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.03 Å) and three longer (3.19 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form edge-sharing TeBi3Sb3 octahedra. In each Sb2Te3 sheet, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.21 Å) Sb–Te bond lengths. In the second Sb3+ site, Sb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.21 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Sb3+ atoms to form edge-sharing TeSb6 octahedra. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VS by Materials Project

SV1 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V2+ is bonded to six equivalent S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 50°. All V–S bond lengths are 2.50 Å. S2- is bonded in a 6-coordinate geometry to six equivalent V2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg30BO32 by Materials Project

LiMg30BO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.21 Å) Li–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 LiO6 octahedra, corners with two equivalent MgO6 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 2.01–2.48 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.09 Å) and four longer (2.13 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 2.10–2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- 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 (2.10 Å) and four longer (2.11 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 LiO6 octahedra, an edgeedge with one BO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. 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 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 2.11–2.14 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 LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. B3+ is bonded to six O2- atoms to form BO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.75 Å) and two longer (2.16 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to five Mg2+ and one B3+ atom to form a mixture of edge and corner-sharing OMg5B 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 ten OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Mg2+ and one B3+ atom. The O–Mg bond length is 2.48 Å. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Mg2+ and one B3+ atom. There are two shorter (2.15 Å) and two longer (2.16 Å) O–Mg bond lengths. 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 0–5°. 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°. In the tenth 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 two shorter (2.12 Å) and two longer (2.13 Å) O–Mg bond lengths. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Mg2+ and one B3+ atom. Both O–Mg bond lengths are 2.16 Å. In the twelfth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.01 Å) and four longer (2.11 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(Cl3O)2 by Materials Project

SbCl6O2 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two oxygen molecules and two SbCl6 clusters. In each SbCl6 cluster, Sb is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.40 Å) and two longer (2.41 Å) Sb–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg30CuO32 by Materials Project

BaMg30CuO32 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 (2.41 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 CuO6 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 1.90–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.16 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 2.11–2.15 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 (2.20 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 BaO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.08–2.23 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 1–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 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 CuO6 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 2.13–2.20 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 BaO6 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 2.09–2.26 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.08 Å) and two longer (2.32 Å) Cu–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form OMg5Cu octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. 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 0–4°. 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 OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 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 a mixture of edge and corner-sharing OMg6 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 OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg30CrO32 by Materials Project

CsMg30CrO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.47 Å) and four longer (2.48 Å) Cs–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 CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent CrO6 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 1.86–2.29 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.86 Å) and four longer (2.24 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 2.10–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- 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 (2.13 Å) and two 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 CsO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mg–O bond distances ranging from 2.15–2.21 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 2.16–2.18 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 CsO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mg–O bond distances ranging from 2.12–2.23 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 CrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. Cr3+ is bonded to six O2- 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 (2.10 Å) Cr–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form distorted OCsMg5 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to five Mg2+ and one Cr3+ atom to form a mixture of corner and edge-sharing OMg5Cr 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 OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form a mixture of distorted corner and edge-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Cr3+ atom to form OMg5Cr octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. 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 0–8°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Cr 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 six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Cr octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.15 Å) and two longer (2.17 Å) O–Mg bond lengths. In the tenth O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form a mixture of distorted corner and edge-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of O–Mg bond distances ranging from 1.86–2.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg30CrO32 by Materials Project

CsMg30CrO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form CsO6 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 two shorter (2.46 Å) and four longer (2.47 Å) Cs–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 CsO6 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 1.86–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CrO6 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 2.08–2.20 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 (2.10 Å) and two longer (2.20 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 two shorter (2.14 Å) and four longer (2.17 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 CsO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Mg–O bond distances ranging from 2.11–2.24 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 0–5°. There are one shorter (2.16 Å) and five longer (2.17 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 CsO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.12–2.23 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 CrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.16 Å) and four longer (2.17 Å) Mg–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.88 Å) and four longer (2.13 Å) Cr–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form distorted OCsMg5 octahedra that share corners with six OMg5Cr octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to five Mg2+ and one Cr3+ atom to form OMg5Cr octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg5Cr 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 a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. 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°. Both O–Mg bond lengths are 2.17 Å. In the fifth O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of O–Mg bond distances ranging from 1.86–2.23 Å. 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 0–2°. There are two shorter (2.16 Å) and two longer (2.17 Å) O–Mg bond lengths. 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 OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eighth O2- site, O2- is bonded to one Cs1+, four equivalent Mg2+, and one Cr3+ atom to form distorted OCsMg4Cr octahedra that share corners with six OCsMg4Cr octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCsMg4Cr octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the tenth 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 0–3°. 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 0–2°. The O–Mg bond length is 2.16 Å. In the twelfth 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 three shorter (2.16 Å) and two longer (2.17 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4AlN3 by Materials Project

Ta4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six N atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.18 Å) and three longer (2.23 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ta–Al bond lengths are 2.83 Å. All Ta–N bond lengths are 2.20 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Ta atoms to form a mixture of edge and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six Ta atoms to form a mixture of edge and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14NbAlO16 by Materials Project

Mg14NbAlO16 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 2.08–2.27 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent NbO6 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 1.98–2.20 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 NbO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.14 Å) and four longer (2.15 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 octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent 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 2.13–2.17 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 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 NbO6 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 2.11–2.18 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent NbO6 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 Nb–O bond distances ranging from 2.13–2.43 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent NbO6 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 1.85–2.13 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 Nb atom to form OMg5Nb octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O site, O is bonded to five Mg and one Nb atom to form OMg5Nb octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. Both O–Mg bond lengths are 2.11 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 1–3°. 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 Nb atoms to form OMg4Nb2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Nb 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 OMg4Nb2 octahedra and edges with twelve OMg5Nb octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to four Mg, one Nb, and one Al atom to form distorted OMg4NbAl octahedra that share corners with six OMg4NbAl octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4NbAl octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4NbAl octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.13 Å) and two longer (2.16 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30CuO32 by Materials Project

Mg30HfCuO32 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 HfO6 octahedra, corners with two equivalent CuO6 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 Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.18 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 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 (2.13 Å) and two longer (2.19 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CuO6 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 2.12–2.19 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.11 Å) Hf–O bond lengths. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.30 Å) Cu–O bond lengths. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Cu atom to form OMg5Cu octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.09 Å) and two longer (2.19 Å) O–Mg bond lengths. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the sixth O site, O is bonded to five Mg and one Cu atom to form a mixture of corner and edge-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the seventh O site, O is bonded to five Mg and one Cu atom to form a mixture of corner and edge-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.08 Å) and two longer (2.14 Å) O–Mg bond lengths. In the eighth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O site, O is bonded to five Mg and one Cu atom to form a mixture of corner and edge-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are one shorter (2.01 Å) and two longer (2.14 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to five Mg and one Cu atom to form a mixture of corner and edge-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of O–Mg bond distances ranging from 2.01–2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30TiBiO32 by Materials Project

Mg30TiBiO32 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 2.10–2.17 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 a spread of Mg–O bond distances ranging from 1.96–2.20 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 (2.15 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 (2.13 Å) and two longer (2.17 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, an edgeedge with one BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.09–2.24 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 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 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 2.11–2.22 Å. Ti3+ is bonded to six O2- atoms to form TiO6 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 (1.97 Å) and four longer (2.23 Å) Ti–O bond lengths. Bi1+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent TiO6 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 (2.35 Å) and four longer (2.37 Å) Bi–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Ti3+ atom to form a mixture of edge and corner-sharing OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form OMg5Bi octahedra that share corners with six OMg5Ti octahedra and edges with twelve 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 a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.16 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 2.17 Å. In the fifth O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form OMg5Bi octahedra that share corners with six OMg5Ti octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.20 Å) and two longer (2.22 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 0–1°. There are two shorter (2.15 Å) and two longer (2.16 Å) O–Mg bond lengths. In the seventh 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 0–4°. In the eighth 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 OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the ninth O2- site, O2- is bonded to four equivalent Mg2+, one Ti3+, and one Bi1+ atom to form OMg4TiBi octahedra that share corners with six OMg4TiBi octahedra and edges with twelve OMg5Ti 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 OMg6 octahedra that share corners with six OMg4TiBi octahedra and edges with twelve OMg5Ti 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 OMg4TiBi octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.09 Å) and two longer (2.17 Å) O–Mg bond lengths. In the twelfth 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 thirteenth O2- site, O2- is bonded to five Mg2+ and one Ti3+ atom to form a mixture of edge and corner-sharing OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.12 Å) and two longer (2.17 Å) O–Mg bond lengths. 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°. The O–Mg bond length is 2.17 Å. In the fifteenth 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 2.15–2.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30NiO32 by Materials Project

Mg30HfNiO32 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 HfO6 octahedra, corners with two equivalent NiO6 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 2.01–2.22 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.17 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 2.12–2.18 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 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 (2.13 Å) and two longer (2.18 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.10 Å) Hf–O bond lengths. Ni is bonded to six O atoms to form NiO6 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 (2.21 Å) and four longer (2.30 Å) Ni–O bond lengths. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Ni atom to form OMg5Ni octahedra that share corners with six OMg5Ni octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Ni 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 a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Ni octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.09 Å) and two longer (2.19 Å) O–Mg bond lengths. In the fifth 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 OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the sixth O site, O is bonded to five Mg and one Ni atom to form a mixture of edge and corner-sharing OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O site, O is bonded to five Mg and one Ni atom to form a mixture of edge and corner-sharing OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.08 Å) and two longer (2.13 Å) O–Mg bond lengths. In the eighth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Ni octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.14 Å) and two longer (2.15 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. Both O–Mg bond lengths are 2.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3(MoC2)2 by Materials Project

Cr3(MoC2)2 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Cr3(MoC2)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six C4- atoms to form MoC6 octahedra that share corners with three equivalent CrC6 octahedra, edges with three equivalent CrC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.15 Å) and three longer (2.20 Å) Mo–C bond lengths. In the second Mo4+ site, Mo4+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.10 Å. There are three inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Cr–C bond lengths are 1.93 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing CrC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.06 Å) and three longer (2.10 Å) Cr–C bond lengths. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six C4- atoms to form CrC6 octahedra that share corners with three equivalent MoC6 octahedra, corners with three equivalent CrC6 octahedra, edges with three equivalent MoC6 octahedra, and edges with nine CrC6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are three shorter (2.02 Å) and three longer (2.11 Å) Cr–C bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.67+ atoms to form a mixture of corner and edge-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to six Cr+2.67+ atoms to form CCr6 octahedra that share corners with six CCr3Mo3 octahedra and edges with twelve CCr6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the third C4- site, C4- is bonded to three equivalent Mo4+ and three equivalent Cr+2.67+ atoms to form a mixture of corner and edge-sharing CCr3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth C4- site, C4- is bonded to six Mo4+ atoms to form a mixture of corner and edge-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14AlZnO16 by Materials Project

Mg14ZnAlO16 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 2.10–2.26 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ZnO6 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 2.02–2.20 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 ZnO6 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 2.13–2.16 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 0–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 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 AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 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 ZnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent ZnO6 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 Zn–O bond distances ranging from 2.13–2.44 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent ZnO6 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 1.85–2.13 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 0–6°. In the second O site, O is bonded to five Mg and one Zn atom to form OMg5Zn 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 O site, O is bonded to five Mg and one Zn atom to form OMg5Zn octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. All O–Mg bond lengths are 2.13 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 0–2°. 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 Zn atoms to form OMg4Zn2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Zn 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 OMg4Zn2 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to four Mg, one Zn, and one Al atom to form distorted OMg4AlZn octahedra that share corners with six OMg4AlZn octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlZn octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlZn octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. Both O–Mg bond lengths are 2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg30CrO32 by Materials Project

BaMg30CrO32 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 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 two shorter (2.39 Å) and four longer (2.42 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 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 1.92–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.19 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 (2.18 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°. All Mg–O bond lengths are 2.15 Å. 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 CrO6 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 2.09–2.26 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.16–2.18 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 BaO6 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 2.10–2.24 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 CrO6 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 2.16–2.18 Å. Cr2+ is bonded to six O2- atoms to form CrO6 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 (1.94 Å) and four longer (2.28 Å) Cr–O bond lengths. There are ten inequivalent O2- sites. In the first 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 second O2- site, O2- is bonded to five Mg2+ and one Cr2+ atom to form OMg5Cr octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg5Cr 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 edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.17 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 0–3°. 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 0–4°. In the sixth 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 OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the seventh O2- site, O2- is bonded to one Ba2+, four equivalent Mg2+, and one Cr2+ atom to form OBaMg4Cr octahedra that share corners with six OBaMg4Cr octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaMg4Cr octahedra and edges with twelve OBaMg5 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 a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth 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°. There are two shorter (2.23 Å) and two longer (2.24 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3S4 by Materials Project

Ti3S4 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ti3S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TiS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.42 Å) and three longer (2.53 Å) Ti–S bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+2.67+ atoms. In the second S2- site, S2- is bonded to six Ti+2.67+ atoms to form a mixture of corner and edge-sharing STi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg30BiO32 by Materials Project

RbMg30BiO32 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 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 (2.27 Å) and four longer (2.43 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 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 1.90–2.24 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 a spread of Mg–O bond distances ranging from 2.00–2.20 Å. 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 (2.12 Å) and two longer (2.22 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 (2.19 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 BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Mg–O bond distances ranging from 2.08–2.26 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 1–4°. There are a spread of Mg–O bond distances ranging from 2.16–2.22 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 1–12°. There are two shorter (2.14 Å) and four longer (2.21 Å) Mg–O bond lengths. 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 2–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.23 Å. Bi3+ is bonded to six O2- atoms to form BiO6 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 (2.14 Å) and four longer (2.33 Å) Bi–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 OMg5Bi octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form OMg5Bi octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–7°. 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 0–7°. 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 0–2°. In the fifth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of corner and edge-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of O–Mg bond distances ranging from 1.90–2.21 Å. In the sixth 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 1–6°. In the seventh O2- site, O2- is bonded to one Rb1+, four equivalent Mg2+, and one Bi3+ atom to form ORbMg4Bi octahedra that share corners with six ORbMg4Bi octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORbMg4Bi octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth 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↗