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Materials Data on Nb24Ge7Te48 by Materials Project

(Nb3GeTe6)4(Nb4GeTe8)3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Nb3GeTe6 sheets oriented in the (0, 1, 0) direction and two Nb4GeTe8 sheets oriented in the (0, 1, 0) direction. In each Nb3GeTe6 sheet, there are six inequivalent Nb+2.83+ sites. In the first Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.84–2.96 Å. In the second Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.78–2.98 Å. In the third Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.83–2.96 Å. In the fourth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.79–2.98 Å. In the fifth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.82–2.92 Å. In the sixth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.92 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.81–2.87 Å. In the second Ge4+ site, Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.81 Å) and two longer (2.86 Å) Ge–Te bond lengths. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In each Nb4GeTe8 sheet, there are twelve inequivalent Nb+2.83+ sites. In the first Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.82–2.86 Å. In the second Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.93 Å. In the third Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.76–3.00 Å. In the fourth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.78–2.97 Å. In the fifth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.83–2.91 Å. In the sixth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.80–3.00 Å. In the seventh Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.90 Å. In the eighth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.91 Å. In the ninth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.89 Å. In the tenth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.84–2.98 Å. In the eleventh Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.98 Å. In the twelfth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.85–2.96 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.81 Å) and two longer (2.87 Å) Ge–Te bond lengths. In the second Ge4+ site, Ge4+ is bonded in a distorted square co-planar geometry to four Te2- atoms. There are two shorter (2.81 Å) and two longer (2.90 Å) Ge–Te bond lengths. In the third Ge4+ site, Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.80 Å) and two longer (2.84 Å) Ge–Te bond lengths. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the eleventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3UIn2O9 by Materials Project

Ba3UIn2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent UO6 octahedra, and faces with six InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.21 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent UO6 octahedra, and faces with five InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.23 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All U–O bond lengths are 2.09 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent UO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.11 Å) and four longer (2.24 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent UO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–O bond distances ranging from 2.13–2.22 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.18 Å) and two longer (2.21 Å) In–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted corner and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one In3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one In3+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Bi(PbO4)3 by Materials Project

Ba4Bi(PbO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent PbO6 octahedra, and faces with four equivalent BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.17 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.08–3.15 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five PbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Pb–O bond distances ranging from 2.17–2.23 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six PbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.18 Å) and two longer (2.20 Å) Pb–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent BiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.18 Å) Bi–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four Ba and two equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded to four equivalent Ba and two equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the third O site, O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Bi atoms. In the fourth O site, O is bonded to four equivalent Ba, one Pb, and one Bi atom to form distorted OBa4BiPb octahedra that share corners with fourteen OBa4BiPb octahedra, edges with four equivalent OBa4BiPb octahedra, and faces with four equivalent OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the fifth O site, O is bonded to four equivalent Ba and two Pb atoms to form distorted OBa4Pb2 octahedra that share corners with twenty-two OBa4BiPb octahedra, edges with four equivalent OBa4Pb2 octahedra, and faces with eight OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3In2WO9 by Materials Project

Ba3WIn2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent WO6 octahedra, and faces with five InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.08 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.10 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.95–1.98 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–O bond distances ranging from 2.10–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.29 Å) In–O bond lengths. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.16 Å) and two longer (2.19 Å) In–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one In3+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted corner and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one In3+ atom. In the fourth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one W6+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn by Materials Project

MgZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Zn atoms to form distorted MgMg8Zn4 cuboctahedra that share corners with eight equivalent ZnMg6Zn4 cuboctahedra, corners with twelve MgMg8Zn4 cuboctahedra, edges with seven MgMg4Zn8 cuboctahedra, edges with nine ZnMg4Zn8 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.06 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to four Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with eight equivalent ZnMg6Zn4 cuboctahedra, corners with twelve MgMg8Zn4 cuboctahedra, edges with five ZnMg6Zn4 cuboctahedra, edges with eleven MgMg8Zn4 cuboctahedra, faces with eight MgMg8Zn4 cuboctahedra, and faces with twelve ZnMg6Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. There are four shorter (2.87 Å) and four longer (2.99 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded to six Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with six ZnMg4Zn8 cuboctahedra, edges with twelve MgMg4Zn8 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Zn bond distances ranging from 2.89–3.05 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Mg and four equivalent Zn atoms to form distorted ZnMg6Zn4 cuboctahedra that share corners with eight ZnMg6Zn4 cuboctahedra, corners with sixteen MgMg8Zn4 cuboctahedra, edges with two MgMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg8Zn4 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. All Zn–Zn bond lengths are 2.97 Å. In the second Zn site, Zn is bonded to eight Mg and four Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with seven MgMg4Zn8 cuboctahedra, edges with eleven ZnMg4Zn8 cuboctahedra, faces with eight ZnMg6Zn4 cuboctahedra, and faces with twelve MgMg8Zn4 cuboctahedra. There are two shorter (2.91 Å) and two longer (3.05 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to four Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with sixteen ZnMg4Zn8 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with eleven MgMg8Zn4 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. Both Zn–Zn bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg6Ti by Materials Project

BaMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Ti atoms to form BaMg10Ti2 cuboctahedra that share corners with four equivalent MgBa2Mg10 cuboctahedra, corners with six equivalent BaMg10Ti2 cuboctahedra, edges with two equivalent MgBa2Mg10 cuboctahedra, edges with four equivalent TiBa2Mg10 cuboctahedra, faces with two equivalent BaMg10Ti2 cuboctahedra, faces with two equivalent TiBa2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.26–3.45 Å. Both Ba–Ti bond lengths are 3.35 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.24–3.39 Å. There are one shorter (3.12 Å) and one longer (3.59 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with four equivalent TiBa2Mg10 cuboctahedra, corners with six equivalent MgMg10Ti2 cuboctahedra, edges with two equivalent TiBa2Mg10 cuboctahedra, edges with four equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent TiBa2Mg10 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent BaMg10Ti2 cuboctahedra. There are two shorter (3.30 Å) and four longer (3.33 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.35 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.41 Å. Both Mg–Ti bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent BaMg10Ti2 cuboctahedra, corners with six equivalent MgBa2Mg10 cuboctahedra, edges with two equivalent BaMg10Ti2 cuboctahedra, edges with four equivalent MgMg10Ti2 cuboctahedra, faces with two equivalent BaMg10Ti2 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent TiBa2Mg10 cuboctahedra. Ti is bonded to two equivalent Ba and ten Mg atoms to form TiBa2Mg10 cuboctahedra that share corners with four equivalent MgMg10Ti2 cuboctahedra, corners with six equivalent TiBa2Mg10 cuboctahedra, edges with two equivalent MgMg10Ti2 cuboctahedra, edges with four equivalent BaMg10Ti2 cuboctahedra, faces with two equivalent BaMg10Ti2 cuboctahedra, faces with two equivalent TiBa2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHfMg6 by Materials Project

CsMg6Hf crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded to twelve Mg atoms to form CsMg12 cuboctahedra that share corners with four equivalent CsMg12 cuboctahedra, corners with eight equivalent HfMg12 cuboctahedra, edges with eight MgCs2Hf2Mg8 cuboctahedra, faces with two equivalent CsMg12 cuboctahedra, faces with four MgCs2Hf2Mg8 cuboctahedra, and faces with four equivalent HfMg12 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.48–3.69 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Cs, eight Mg, and two equivalent Hf atoms to form distorted MgCs2Hf2Mg8 cuboctahedra that share corners with twelve MgCs2Hf2Mg8 cuboctahedra, edges with four equivalent CsMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, faces with two equivalent CsMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with six MgCs2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.36–3.42 Å. There are one shorter (3.45 Å) and one longer (3.51 Å) Mg–Hf bond lengths. In the second Mg site, Mg is bonded to two equivalent Cs, eight Mg, and two equivalent Hf atoms to form distorted MgCs2Hf2Mg8 cuboctahedra that share corners with twelve MgCs2Hf2Mg8 cuboctahedra, edges with four equivalent CsMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, faces with two equivalent CsMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with six MgCs2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.37–3.42 Å. There are one shorter (3.45 Å) and one longer (3.51 Å) Mg–Hf bond lengths. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Hf atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Hf atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.11 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Hf atoms. Both Mg–Hf bond lengths are 3.11 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Hf atoms. Both Mg–Hf bond lengths are 3.12 Å. Hf is bonded to twelve Mg atoms to form HfMg12 cuboctahedra that share corners with four equivalent HfMg12 cuboctahedra, corners with eight equivalent CsMg12 cuboctahedra, edges with eight MgCs2Hf2Mg8 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, faces with four equivalent CsMg12 cuboctahedra, and faces with four MgCs2Hf2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPd3 by Materials Project

Pd3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.92 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. All Pd–In bond lengths are 2.83 Å. In the third Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. There are four shorter (2.82 Å) and four longer (2.92 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.83 Å. In the fourth Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share corners with four equivalent InPd12 cuboctahedra, corners with eight equivalent PdIn4Pd8 cuboctahedra, edges with four equivalent InPd12 cuboctahedra, edges with twenty PdIn4Pd8 cuboctahedra, faces with five equivalent InPd12 cuboctahedra, and faces with thirteen PdIn4Pd8 cuboctahedra. All Pd–In bond lengths are 2.92 Å. In the fifth Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.92 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.83 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with four equivalent PdIn4Pd8 cuboctahedra, corners with eight equivalent InPd12 cuboctahedra, edges with four equivalent InPd12 cuboctahedra, edges with twenty PdIn4Pd8 cuboctahedra, faces with five equivalent InPd12 cuboctahedra, and faces with thirteen PdIn4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3SmFe34 by Materials Project

Tb3SmFe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.03–3.28 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.02–3.28 Å. In the third Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.02–3.28 Å. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.03–3.29 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded to one Tb, one Sm, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeTbSmFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the second Fe site, Fe is bonded to two Tb and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the third Fe site, Fe is bonded to one Tb, one Sm, and ten Fe atoms to form FeTbSmFe10 cuboctahedra that share corners with fourteen FeTb2SmFe9 cuboctahedra, edges with six FeTb2SmFe9 cuboctahedra, and faces with ten FeTb3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the fourth Fe site, Fe is bonded to two Tb and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.76 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.77 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the eleventh Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are one shorter (2.41 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are one shorter (2.42 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are two shorter (2.64 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two Tb, one Sm, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2SmFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the sixteenth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the seventeenth Fe site, Fe is bonded to two equivalent Tb, one Sm, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2SmFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the eighteenth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the nineteenth Fe site, Fe is bonded to two Tb, one Sm, and nine Fe atoms to form FeTb2SmFe9 cuboctahedra that share corners with fifteen FeTb2SmFe9 cuboctahedra, edges with eight FeTbSm2Fe9 cuboctahedra, and faces with ten FeTb2SmFe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to two Tb, one Sm, and nine Fe atoms to form FeTb2SmFe9 cuboctahedra that share corners with fifteen FeTb2SmFe9 cuboctahedra, edges with eight FeTbSm2Fe9 cuboctahedra, and faces with ten FeTb3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to one Tb, two equivalent Sm, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTbSm2Fe9 cuboctahedra. In the twenty-second Fe site, Fe is bonded to three Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with fifteen FeTb2SmFe9 cuboctahedra, edges with eight FeTb3Fe9 cuboctahedra, and faces with ten FeTb3Fe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14FeCo by Materials Project

Mg14FeCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CoMg10Fe2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent FeMg10Co2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.22 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent FeMg10Co2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent CoMg10Fe2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.22 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Co atoms to form distorted MgMg8Fe2Co2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent MgMg8Fe2Co2 cuboctahedra, edges with two equivalent FeMg10Co2 cuboctahedra, edges with two equivalent CoMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Co2 cuboctahedra, faces with two equivalent CoMg10Fe2 cuboctahedra, and faces with four MgMg8Fe2Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.89–3.14 Å. There are one shorter (3.01 Å) and one longer (3.22 Å) Mg–Fe bond lengths. There are one shorter (3.02 Å) and one longer (3.22 Å) Mg–Co bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent FeMg10Co2 cuboctahedra, corners with four equivalent CoMg10Fe2 cuboctahedra, corners with ten MgMg8Fe2Co2 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.29 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Fe, and one Co atom. The Mg–Fe bond length is 2.78 Å. The Mg–Co bond length is 2.79 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Fe atom. The Mg–Fe bond length is 2.85 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Co atom. The Mg–Co bond length is 2.86 Å. Fe is bonded to ten Mg and two equivalent Co atoms to form distorted FeMg10Co2 cuboctahedra that share corners with six equivalent FeMg10Co2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CoMg10Fe2 cuboctahedra, edges with four equivalent MgMg8Fe2Co2 cuboctahedra, faces with two equivalent CoMg10Fe2 cuboctahedra, and faces with six MgMg12 cuboctahedra. Both Fe–Co bond lengths are 3.12 Å. Co is bonded to ten Mg and two equivalent Fe atoms to form distorted CoMg10Fe2 cuboctahedra that share corners with six equivalent CoMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent FeMg10Co2 cuboctahedra, edges with four equivalent MgMg8Fe2Co2 cuboctahedra, faces with two equivalent FeMg10Co2 cuboctahedra, and faces with six MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4NdMn5O15 by Materials Project

Sr4NdMn5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent NdO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.82 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with two equivalent NdO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.65–2.74 Å. There are three inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent NdO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Mn–O bond lengths are 1.94 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one NdO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent NdO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi5 by Materials Project

MgTi5 is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with eighteen TiMg2Ti10 cuboctahedra, faces with two equivalent MgMg2Ti10 cuboctahedra, and faces with eighteen TiMg2Ti10 cuboctahedra. Both Mg–Mg bond lengths are 2.91 Å. There are a spread of Mg–Ti bond distances ranging from 2.91–3.05 Å. There are five inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with six equivalent MgMg2Ti10 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.06 Å. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with two equivalent MgMg2Ti10 cuboctahedra, edges with sixteen TiMg2Ti10 cuboctahedra, faces with five equivalent MgMg2Ti10 cuboctahedra, and faces with fifteen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–2.99 Å. In the third Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with three equivalent MgMg2Ti10 cuboctahedra, edges with fifteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.04 Å. In the fourth Ti site, Ti is bonded to one Mg and eleven Ti atoms to form distorted TiMgTi11 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with four equivalent MgMg2Ti10 cuboctahedra, edges with fourteen TiMg2Ti10 cuboctahedra, faces with four equivalent MgMg2Ti10 cuboctahedra, and faces with sixteen TiMg2Ti10 cuboctahedra. All Ti–Ti bond lengths are 2.91 Å. In the fifth Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with three equivalent MgMg2Ti10 cuboctahedra, edges with fifteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. Both Ti–Ti bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4TaCo33 by Materials Project

La4TaCo33 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to one Ta and eighteen Co atoms. The La–Ta bond length is 3.20 Å. There are a spread of La–Co bond distances ranging from 3.00–3.38 Å. In the second La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.03–3.27 Å. In the third La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.01–3.27 Å. In the fourth La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.00–3.26 Å. Ta is bonded in a 1-coordinate geometry to one La and thirteen Co atoms. There are a spread of Ta–Co bond distances ranging from 2.39–2.71 Å. There are twenty-one inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two La and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.65 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.73 Å. In the third Co site, Co is bonded to two La and ten Co atoms to form distorted CoLa2Co10 cuboctahedra that share corners with fourteen CoLa3TaCo8 cuboctahedra, edges with two CoLa3TaCo8 cuboctahedra, and faces with fourteen CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.67 Å. In the fourth Co site, Co is bonded to two La, one Ta, and nine Co atoms to form distorted CoLa2TaCo9 cuboctahedra that share corners with twelve CoLa3Co9 cuboctahedra, edges with four CoLa3Co9 cuboctahedra, and faces with twelve CoLa3TaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.69 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.76 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two La and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.66 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.56 Å. In the eighth Co site, Co is bonded to two La and ten Co atoms to form CoLa2Co10 cuboctahedra that share corners with fourteen CoLa3TaCo8 cuboctahedra, edges with eight CoLa3Co9 cuboctahedra, and faces with ten CoLa3TaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the ninth Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.54 Å. In the tenth Co site, Co is bonded to two La and ten Co atoms to form CoLa2Co10 cuboctahedra that share corners with sixteen CoLa3TaCo8 cuboctahedra, edges with seven CoLa3Co9 cuboctahedra, and faces with twelve CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.59 Å. In the eleventh Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with sixteen CoLa3TaCo8 cuboctahedra, edges with eight CoLa3Co9 cuboctahedra, and faces with nine CoLa3TaCo8 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.60 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with seventeen CoLa3Co9 cuboctahedra, edges with nine CoLa3TaCo8 cuboctahedra, and faces with twelve CoLa3Co9 cuboctahedra. There are two shorter (2.49 Å) and one longer (2.59 Å) Co–Co bond lengths. In the thirteenth Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with fourteen CoLa3Co9 cuboctahedra, edges with six CoLa3TaCo8 cuboctahedra, and faces with thirteen CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.50–2.58 Å. In the fourteenth Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with fifteen CoLa3Co9 cuboctahedra, edges with seven CoLa3Co9 cuboctahedra, and faces with twelve CoLa3TaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.49–2.56 Å. In the fifteenth Co site, Co is bonded to three La and nine Co atoms to form a mixture of edge, corner, and face-sharing CoLa3Co9 cuboctahedra. The Co–Co bond length is 2.60 Å. In the sixteenth Co site, Co is bonded to three La, one Ta, and eight Co atoms to form distorted CoLa3TaCo8 cuboctahedra that share corners with seventeen CoLa3Co9 cuboctahedra, edges with five CoLa3TaCo8 cuboctahedra, and faces with twelve CoLa3TaCo8 cuboctahedra. In the seventeenth Co site, Co is bonded to three La, one Ta, and eight Co atoms to form distorted CoLa3TaCo8 cuboctahedra that share corners with fifteen CoLa3TaCo8 cuboctahedra, edges with seven CoLa3Co9 cuboctahedra, and faces with ten CoLa3TaCo8 cuboctahedra. In the eighteenth Co site, Co is bonded to three La and nine Co atoms to form a mixture of edge, corner, and face-sharing CoLa3Co9 cuboctahedra. The Co–Co bond length is 2.58 Å. In the nineteenth Co site, Co is bonded in a 2-coordinate geometry to one La and thirteen Co atoms. The Co–Co bond length is 2.33 Å. In the twentieth Co site, Co is bonded in a 2-coordinate geometry to one La and thirteen Co atoms. In the twenty-first Co site, Co is bonded in a 1-coordinate geometry to one La, one Ta, and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5BRh15 by Materials Project

Sc5Rh15B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to twelve Rh atoms to form ScRh12 cuboctahedra that share corners with twelve ScRh12 cuboctahedra, edges with four equivalent RhSc4Rh8 cuboctahedra, faces with six ScRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Sc–Rh bond distances ranging from 2.80–2.86 Å. In the second Sc site, Sc is bonded to twelve Rh atoms to form ScRh12 cuboctahedra that share corners with twelve ScRh12 cuboctahedra, edges with four equivalent RhSc4Rh8 cuboctahedra, faces with four equivalent RhSc4Rh8 cuboctahedra, and faces with six ScRh12 cuboctahedra. There are a spread of Sc–Rh bond distances ranging from 2.77–2.85 Å. In the third Sc site, Sc is bonded to twelve Rh atoms to form ScRh12 cuboctahedra that share corners with twelve ScRh12 cuboctahedra, edges with eight equivalent RhSc4Rh8 cuboctahedra, faces with four equivalent RhSc4Rh8 cuboctahedra, and faces with six ScRh12 cuboctahedra. There are eight shorter (2.79 Å) and four longer (2.85 Å) Sc–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 1-coordinate geometry to four equivalent Sc and one B atom. The Rh–B bond length is 2.10 Å. In the second Rh site, Rh is bonded to four equivalent Sc and eight Rh atoms to form distorted RhSc4Rh8 cuboctahedra that share corners with eight RhSc4Rh8 cuboctahedra, edges with eight ScRh12 cuboctahedra, faces with four equivalent ScRh12 cuboctahedra, and faces with five RhSc4Rh8 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.81 Å) Rh–Rh bond lengths. In the third Rh site, Rh is bonded to four equivalent Sc and eight equivalent Rh atoms to form distorted RhSc4Rh8 cuboctahedra that share corners with twelve RhSc4Rh8 cuboctahedra, edges with eight equivalent ScRh12 cuboctahedra, faces with four equivalent ScRh12 cuboctahedra, and faces with six RhSc4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.79 Å. In the fourth Rh site, Rh is bonded to four equivalent Sc and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing RhSc4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Rh–B bond lengths are 2.01 Å. In the fifth Rh site, Rh is bonded in a distorted square co-planar geometry to four Sc and two equivalent Rh atoms. In the sixth Rh site, Rh is bonded in a distorted square co-planar geometry to four Sc and four Rh atoms. B is bonded to six Rh atoms to form BRh6 octahedra that share corners with four equivalent BRh6 octahedra and faces with eight equivalent ScRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2VFeO6 by Materials Project

Ba2VFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six equivalent VO6 octahedra. There are six shorter (2.81 Å) and six longer (2.87 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six equivalent FeO6 octahedra. There are six shorter (2.87 Å) and six longer (2.94 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.80–3.02 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.87 Å) and three longer (2.03 Å) V–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent VO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.01 Å) and three longer (2.12 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one V5+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Fe5BiPb2O13 by Materials Project

Ba2Fe5Pb2BiO13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with four equivalent BiO12 cuboctahedra, a cornercorner with one FeO5 trigonal bipyramid, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with six FeO6 octahedra, and faces with two equivalent FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.26 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, faces with two equivalent BiO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (1.99 Å) and four longer (2.06 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Fe–O bond distances ranging from 1.90–2.03 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.72 Å. Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.78–2.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Fe3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Fe3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Fe3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Fe3+, one Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Fe3+, and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three equivalent Fe3+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Fe3+, and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with three equivalent MgCe8Mg4 cuboctahedra, edges with fifteen CeCe6Mg6 cuboctahedra, faces with six MgCe8Mg4 cuboctahedra, and faces with fourteen CeCe10Mg2 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.30–3.49 Å. In the second Mg site, Mg is bonded to four Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with three equivalent MgCe8Mg4 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with six MgCe8Mg4 cuboctahedra, and faces with fourteen CeCe10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Ce bond distances ranging from 3.40–3.48 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with eight equivalent MgCe8Mg4 cuboctahedra, edges with ten CeCe8Mg4 cuboctahedra, faces with eight MgCe8Mg4 cuboctahedra, and faces with twelve CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.23–3.49 Å. In the second Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with six CeCe10Mg2 cuboctahedra, edges with twelve MgCe8Mg4 cuboctahedra, faces with six MgCe8Mg4 cuboctahedra, and faces with fourteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.17–3.62 Å. In the third Ce site, Ce is bonded to six Mg and six Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe8Mg4 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with ten MgCe8Mg4 cuboctahedra, and faces with ten CeCe10Mg2 cuboctahedra. Both Ce–Ce bond lengths are 3.24 Å. In the fourth Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with six MgCe8Mg4 cuboctahedra, edges with twelve CeCe10Mg2 cuboctahedra, faces with four MgCe8Mg4 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. Both Ce–Ce bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Cr3SbO12 by Materials Project

Li8Cr3SbO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, corners with six LiO6 octahedra, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent SbO6 octahedra, edges with three LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Li–O bond distances ranging from 2.14–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CrO6 octahedra, corners with six LiO6 octahedra, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six CrO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with three LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Li–O bond distances ranging from 2.13–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one SbO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. There are three inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Cr–O bond distances ranging from 1.89–2.04 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Cr–O bond distances ranging from 1.88–2.09 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Cr+3.67+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLi4CrSb pentagonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr+3.67+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr+3.67+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded to four Li1+ and two Cr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi4Cr2 pentagonal pyramids. In the seventh O2- site, O2- is bonded to four Li1+ and two Cr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi4Cr2 pentagonal pyramids. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr+3.67+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr+3.67+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded to four Li1+, one Cr+3.67+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLi4CrSb pentagonal pyramids.

36 MATERIALS SCIENCE↗