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DOE OSTI2020

Materials Data on Cr3Te5 by Materials Project

Cr3Te5 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–Te bond lengths are 2.80 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent TeTe12 cuboctahedra, corners with six equivalent CrTe6 octahedra, edges with six equivalent CrTe6 octahedra, a faceface with one TeTe12 cuboctahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.72 Å) and three longer (2.82 Å) Cr–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.33+ and three equivalent Te2- atoms. All Te–Te bond lengths are 3.57 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+3.33+ atoms. In the third Te2- site, Te2- is bonded to twelve Te2- atoms to form TeTe12 cuboctahedra that share corners with six equivalent TeTe12 cuboctahedra, corners with twelve equivalent CrTe6 octahedra, edges with six equivalent TeTe12 cuboctahedra, faces with six equivalent TeTe12 cuboctahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Te–Te bond lengths are 3.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg30MnO32 by Materials Project

KMg30MnO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–O bond lengths are 2.36 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 KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MnO6 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 1.93–2.28 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.14 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 two shorter (2.10 Å) and four longer (2.14 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 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 (1.96 Å) and four longer (2.18 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 KO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 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 2.13–2.17 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 MnO6 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 2.12–2.20 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 KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. Mn3+ is bonded to six O2- atoms to form MnO6 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 (2.01 Å) and two longer (2.22 Å) Mn–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Mn3+ atom to form OMg5Mn octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Mn 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 K1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OKMg5 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 OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Mn3+ atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the sixth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The O–Mg bond length is 1.93 Å. In the seventh O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of O–Mg bond distances ranging from 1.93–2.19 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 0–4°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. Both O–Mg bond lengths are 2.19 Å. In the eleventh O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.14 Å) and two longer (2.19 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4C3 by Materials Project

Nb4C3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Nb4C3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.27 Å) Nb–C bond lengths. In the second Nb3+ site, Nb3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb3+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six equivalent Nb3+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge(SbTe2)2 by Materials Project

Ge(SbTe2)2 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ge(SbTe2)2 sheets oriented in the (0, 0, 1) direction. Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.85 Å) and three longer (3.27 Å) Ge–Te bond lengths. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.01 Å) and three longer (3.20 Å) Sb–Te bond lengths. In the second Sb2+ site, Sb2+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (3.03 Å) and three longer (3.17 Å) Sb–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb2+ atoms. In the second Te2- site, Te2- is bonded to six Sb2+ atoms to form TeSb6 octahedra that share corners with three equivalent TeGe3Sb3 octahedra and edges with nine TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb2+ atoms to form a mixture of edge and corner-sharing TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30CdO32 by Materials Project

Mg30HfCdO32 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 CdO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.94–2.24 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four 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 (2.22 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 2.11–2.20 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 (2.21 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 CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Mg–O bond distances ranging from 2.12–2.23 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 3–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CdO6 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 2.15–2.19 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 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 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 (2.11 Å) Hf–O bond lengths. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.38 Å) and four longer (2.40 Å) Cd–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Cd 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 six Mg atoms to form OMg6 octahedra that share corners with six OMg5Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. 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 OMg5Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.10 Å) and two longer (2.18 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 OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the sixth O site, O is bonded to five Mg and one Cd atom to form a mixture of distorted edge and corner-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O site, O is bonded to five Mg and one Cd atom to form a mixture of distorted edge and corner-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.12 Å) and two longer (2.19 Å) O–Mg bond lengths. In the eighth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Cd 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 0–8°. 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 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°. There are two shorter (2.11 Å) and two longer (2.18 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg30SbO32 by Materials Project

RbMg30SbO32 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 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 (2.31 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 1.91–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent 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 2.03–2.20 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 (2.12 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 four shorter (2.14 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 RbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. 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 1–3°. 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 RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.14–2.21 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 SbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.12–2.22 Å. Sb3+ is bonded to six O2- atoms to form SbO6 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 (2.07 Å) and four longer (2.30 Å) Sb–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 OMg5Sb octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to five Mg2+ and one Sb3+ atom to form OMg5Sb octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. 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 0–6°. 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 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°. There are a spread of O–Mg bond distances ranging from 1.91–2.21 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 1–5°. In the seventh O2- site, O2- is bonded to one Rb1+, four equivalent Mg2+, and one Sb3+ atom to form ORbMg4Sb octahedra that share corners with six ORbMg4Sb octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORbMg4Sb octahedra and edges with twelve ORbMg5 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 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg30SnO32 by Materials Project

Mg30YSnO32 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 YO6 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 1.99–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent 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 (2.09 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 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 (1.98 Å) and four longer (2.20 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are four shorter (2.16 Å) and two longer (2.20 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.17 Å) and four longer (2.18 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.23 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.22 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.23 Å) and two longer (2.25 Å) Y–O bond lengths. Sn is bonded to six O 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 (2.35 Å) and two longer (2.36 Å) Sn–O bond lengths. There are fourteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to five Mg and one Sn atom to form a mixture of corner and edge-sharing OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.20 Å) and two longer (2.23 Å) O–Mg bond lengths. In the seventh O site, O is bonded to five Mg and one Sn atom to form OMg5Sn octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The O–Mg bond length is 1.99 Å. In the eighth O site, O is bonded to five Mg and one Sn atom to form OMg5Sn octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of O–Mg bond distances ranging from 1.99–2.22 Å. In the ninth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.11 Å) and two longer (2.18 Å) O–Mg bond lengths. In the eleventh O site, O is bonded to six Mg 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 0–4°. In the twelfth O site, O is bonded to six Mg 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 0–4°. There are two shorter (2.13 Å) and two longer (2.17 Å) O–Mg bond lengths. In the thirteenth O site, O is bonded to five Mg and one Sn atom to form OMg5Sn octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.22 Å. In the fourteenth O site, O is bonded to five Mg and one Sn atom to form OMg5Sn octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.16 Å) and two longer (2.22 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCrGeC by Materials Project

(Cr0.5V0.5)2GeC is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to three equivalent Ge and three equivalent C atoms. All V–Ge bond lengths are 2.66 Å. All V–C bond lengths are 2.03 Å. Cr is bonded in a 6-coordinate geometry to three equivalent Ge and three equivalent C atoms. All Cr–Ge bond lengths are 2.59 Å. All Cr–C bond lengths are 1.99 Å. Ge is bonded in a 12-coordinate geometry to three equivalent V and three equivalent Cr atoms. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Cr atoms to form edge-sharing CCr6 octahedra. In the second C site, C is bonded to six equivalent V atoms to form edge-sharing CV6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4C3 by Materials Project

V4C3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three V4C3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing VC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–C bond lengths are 2.09 Å. In the second V3+ site, V3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six V3+ atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six equivalent V3+ atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Te3 by Materials Project

Sb2Te3 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent TeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Sb–Te bond distances ranging from 3.08–3.22 Å. In the second Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent TeTe6 octahedra, corners with four SbTe6 octahedra, an edgeedge with one TeTe6 octahedra, and edges with eleven SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sb–Te bond distances ranging from 3.07–3.28 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Sb3+ and two equivalent Te2- atoms to form a mixture of edge and corner-sharing TeSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both Te–Te bond lengths are 3.36 Å. In the second Te2- site, Te2- is bonded to six Sb3+ atoms to form a mixture of edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the third Te2- site, Te2- is bonded to four equivalent Sb3+ and two equivalent Te2- atoms to form TeSb4Te2 octahedra that share corners with six TeSb6 octahedra and edges with twelve TeSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both Te–Te bond lengths are 3.12 Å. In the fourth Te2- site, Te2- is bonded to six Te2- atoms to form TeTe6 octahedra that share corners with two equivalent TeTe6 octahedra, corners with four equivalent SbTe6 octahedra, edges with two equivalent TeTe6 octahedra, and edges with ten SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg30BO32 by Materials Project

NaMg30BO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 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 four shorter (2.21 Å) and two longer (2.81 Å) Na–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 NaO6 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 2.09–2.16 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 2.05–2.16 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 two shorter (2.10 Å) and four longer (2.14 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 (2.10 Å) and four longer (2.14 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 NaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are a spread of Mg–O bond distances ranging from 2.06–2.32 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 2.10–2.17 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 NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 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 1–6°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. B3+ is bonded in a distorted linear geometry to six O2- atoms. There is two shorter (1.39 Å) and four longer (2.25 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to five Mg2+ and one B3+ atom to form OMg5B octahedra that share corners with six ONaMg5 octahedra and edges with ten OMg5B 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 0–3°. 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°. In the fifth 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 ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, four equivalent Mg2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with twelve ONaMg5 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 four OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and two longer (2.15 Å) O–Mg bond lengths. 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 octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHfMg30O32 by Materials Project

BaMg30HfO32 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 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 (2.40 Å) and four 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 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 1.93–2.25 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 2.13–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.21 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.18 Å. 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 HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mg–O bond distances ranging from 2.06–2.32 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 1–5°. There are a spread of Mg–O bond distances ranging from 2.16–2.21 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 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 2.11–2.27 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 1–5°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 Å. Hf is bonded to six O atoms to form HfO6 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 (1.99 Å) and four longer (2.22 Å) Hf–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.19 Å. In the fourth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O site, O is bonded to one Ba and five Mg atoms to form a mixture of corner and edge-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 1.93–2.27 Å. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve 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 OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the eighth O site, O is bonded to one Ba, four equivalent Mg, and one Hf atom to form OBaHfMg4 octahedra that share corners with six OBaHfMg4 octahedra and edges with twelve 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 OMg6 octahedra that share corners with six OBaHfMg4 octahedra and edges with twelve OBaMg5 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 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 Ge3(SbTe3)2 by Materials Project

Ge3Sb2Te6 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ge3Sb2Te6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are three shorter (2.84 Å) and three longer (3.29 Å) Ge–Te bond lengths. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.84 Å) and three longer (3.40 Å) Ge–Te bond lengths. In the third Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.84 Å) and three longer (3.29 Å) Ge–Te bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (3.01 Å) and three longer (3.21 Å) Sb–Te bond lengths. In the second Sb site, Sb is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (3.02 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Sb atoms to form a mixture of edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the second Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb atoms to form TeGe3Sb3 octahedra that share corners with three equivalent TeSb6 octahedra and edges with nine TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Te2- site, Te2- is bonded to six Ge4+ atoms to form distorted TeGe6 octahedra that share corners with three equivalent TeGe3Sb3 octahedra and edges with nine TeGe6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms. In the fifth Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb atoms to form a mixture of edge and corner-sharing TeGe3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScTaN by Materials Project

ScTaN is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent N atoms to form edge-sharing ScN6 octahedra. All Sc–N bond lengths are 2.23 Å. In the second Sc site, Sc is bonded to six equivalent Sc and six equivalent Ta atoms to form ScSc6Ta6 cuboctahedra that share corners with six equivalent ScSc6Ta6 cuboctahedra, corners with six equivalent NSc3Ta3 octahedra, edges with six equivalent ScSc6Ta6 cuboctahedra, edges with six equivalent NSc3Ta3 octahedra, and faces with six equivalent ScSc6Ta6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Sc–Sc bond lengths are 3.09 Å. All Sc–Ta bond lengths are 3.10 Å. Ta is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent N atoms. All Ta–N bond lengths are 2.20 Å. N is bonded to three equivalent Sc and three equivalent Ta atoms to form NSc3Ta3 octahedra that share corners with three equivalent ScSc6Ta6 cuboctahedra, corners with three equivalent NSc3Ta3 octahedra, edges with three equivalent ScSc6Ta6 cuboctahedra, and edges with nine equivalent NSc3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbC by Materials Project

NbC is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb4+ is bonded to six equivalent C4- atoms to form a mixture of distorted corner and edge-sharing NbC6 pentagonal pyramids. All Nb–C bond lengths are 2.25 Å. C4- is bonded to six equivalent Nb4+ atoms to form a mixture of corner, edge, and face-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg14BiO16 by Materials Project

CaMg14BiO16 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 (2.25 Å) and four longer (2.29 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 BiO6 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 2.03–2.25 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.25 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.25 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 BiO6 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 2.09–2.30 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 BiO6 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 2.09–2.30 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 BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Mg–O bond distances ranging from 2.16–2.25 Å. Bi2+ is bonded to six O2- atoms to form BiO6 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 (2.25 Å) and four longer (2.36 Å) Bi–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 0–3°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi2+ atom to form a mixture of edge and corner-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.25 Å. In the third O2- site, O2- is bonded to five Mg2+ and one Bi2+ atom to form a mixture of edge and corner-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.23 Å) and two longer (2.25 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 2–6°. 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 Bi2+ atoms to form OMg4Bi2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Bi 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 0–3°. Both O–Mg bond lengths are 2.16 Å. In the ninth O2- site, O2- is bonded to five Mg2+ and one Bi2+ atom to form a mixture of edge and corner-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.03 Å. In the tenth O2- site, O2- is bonded to five Mg2+ and one Bi2+ atom to form a mixture of edge and corner-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.03 Å) and two longer (2.23 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCeMg30O32 by Materials Project

RbMg30CeO32 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 four shorter (2.42 Å) and two 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 two equivalent MgO6 octahedra, corners with two equivalent CeO6 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 1.94–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CeO6 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 (2.18 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 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 (1.92 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 RbO6 octahedra, an edgeedge with one CeO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 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 0–3°. There are two shorter (2.17 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 CeO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.26 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 2–12°. There are a spread of Mg–O bond distances ranging from 2.15–2.22 Å. Ce3+ is bonded to six O2- atoms to form CeO6 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 (2.27 Å) and two longer (2.31 Å) Ce–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Ce3+ atom to form OCeMg5 octahedra that share corners with six OCeMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCeMg5 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 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 0–7°. 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 OCeMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.23 Å) and two longer (2.24 Å) O–Mg bond lengths. 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 OCeMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The O–Mg bond length is 1.94 Å. In the eighth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with six OCeMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of O–Mg bond distances ranging from 1.94–2.22 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 ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. 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 OCeMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Mg bond lengths are 2.22 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 OCeMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.14 Å) and two longer (2.22 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4C3 by Materials Project

Ta4C3 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ta4C3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six C4- atoms to form a mixture of distorted corner and edge-sharing TaC6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.26 Å) and three longer (2.27 Å) Ta–C bond lengths. In the second Ta3+ site, Ta3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ta–C bond lengths are 2.15 Å. In the third Ta3+ site, Ta3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ta–C bond lengths are 2.20 Å. In the fourth Ta3+ site, Ta3+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. There are three shorter (2.22 Å) and three longer (2.24 Å) Ta–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta3+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six Ta3+ atoms to form a mixture of corner, edge, and face-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third C4- site, C4- is bonded to six Ta3+ atoms to form a mixture of corner, edge, and face-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 1–47°.

36 MATERIALS SCIENCE↗