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DOE OSTI2020

Materials Data on MgTi2 by Materials Project

MgTi2 is beta-derived structured and crystallizes in the monoclinic Cm 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 Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent TiMg4Ti8 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg3Ti9 cuboctahedra, faces with five MgMg4Ti8 cuboctahedra, and faces with fifteen TiMg3Ti9 cuboctahedra. There are two shorter (2.88 Å) and two longer (2.97 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.96–3.13 Å. In the second Mg site, Mg is bonded to four Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent TiMg4Ti8 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg3Ti9 cuboctahedra, faces with five MgMg4Ti8 cuboctahedra, and faces with fifteen TiMg3Ti9 cuboctahedra. Both Mg–Mg bond lengths are 2.88 Å. There are a spread of Mg–Ti bond distances ranging from 2.93–3.11 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to three Mg and nine Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with eight TiMg5Ti7 cuboctahedra, edges with ten MgMg4Ti8 cuboctahedra, faces with seven MgMg4Ti8 cuboctahedra, and faces with thirteen TiMg3Ti9 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.88–3.10 Å. In the second Ti site, Ti is bonded to five Mg and seven Ti atoms to form TiMg5Ti7 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with eight MgMg4Ti8 cuboctahedra, edges with ten TiMg3Ti9 cuboctahedra, faces with eight MgMg4Ti8 cuboctahedra, and faces with twelve TiMg3Ti9 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.88–3.04 Å. In the third Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with nine MgMg4Ti8 cuboctahedra, and faces with eleven TiMg3Ti9 cuboctahedra. All Ti–Ti bond lengths are 2.88 Å. In the fourth Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with six equivalent TiMg4Ti8 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg3Ti9 cuboctahedra. Both Ti–Ti bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4CaMn2MoO12 by Materials Project

Ba4CaMoMn2O12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent MoO6 octahedra, faces with four BaO12 cuboctahedra, a faceface with one CaO6 octahedra, and faces with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.97–3.08 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with three equivalent MoO6 octahedra, and faces with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.91–3.15 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with four BaO12 cuboctahedra, a faceface with one MnO6 octahedra, faces with three equivalent CaO6 octahedra, and faces with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–3.23 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.78 Å) and six longer (2.99 Å) Ba–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent MoO6 octahedra, corners with three equivalent MnO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are three shorter (2.21 Å) and three longer (2.35 Å) Ca–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with six BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There is three shorter (1.85 Å) and three longer (2.07 Å) Mo–O bond length. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one MoO6 octahedra, and a faceface with one MnO6 octahedra. There is three shorter (1.91 Å) and three longer (1.97 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with four BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.86 Å) and three longer (2.07 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mo6+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5FeMo4O15 by Materials Project

Sr5Mo4FeO15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–3.02 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.96 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.84–2.88 Å. There are two inequivalent Mo+4.25+ sites. In the first Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.97–2.04 Å. In the second Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.00–2.11 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (1.98 Å) and four longer (2.04 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mo+4.25+, and one Fe3+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mo+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mo+4.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mo+4.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.25+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mo+4.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.95–3.18 Å. There are four shorter (3.04 Å) and two longer (3.07 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are four shorter (3.04 Å) and two longer (3.07 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. All Mg–Ti bond lengths are 3.08 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six MgMg6Ti6 cuboctahedra, edges with twelve TiMg6Ti6 cuboctahedra, faces with eight TiMg6Ti6 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. All Ti–Ti bond lengths are 2.89 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent MgMg6Ti6 cuboctahedra, corners with fourteen TiMg6Ti6 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg6Ti6 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. There are two shorter (2.74 Å) and two longer (3.40 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent MgMg6Ti6 cuboctahedra, corners with fourteen TiMg6Ti6 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg6Ti6 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Cd by Materials Project

Mg5Cd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with six equivalent CdMg10Cd2 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with three equivalent CdMg10Cd2 cuboctahedra, and faces with seventeen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. Both Mg–Cd bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with two equivalent CdMg10Cd2 cuboctahedra, edges with sixteen MgMg10Cd2 cuboctahedra, faces with five equivalent CdMg10Cd2 cuboctahedra, and faces with fifteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. There are two shorter (3.15 Å) and one longer (3.16 Å) Mg–Cd bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with three equivalent CdMg10Cd2 cuboctahedra, edges with fifteen MgMg10Cd2 cuboctahedra, faces with three equivalent CdMg10Cd2 cuboctahedra, and faces with seventeen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.20 Å. Both Mg–Cd bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Cd2 cuboctahedra, edges with fourteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg10Cd2 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.20 Å) Mg–Mg bond lengths. The Mg–Cd bond length is 3.12 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with three equivalent CdMg10Cd2 cuboctahedra, edges with fifteen MgMg10Cd2 cuboctahedra, faces with three equivalent CdMg10Cd2 cuboctahedra, and faces with seventeen MgMg10Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. Both Mg–Cd bond lengths are 3.17 Å. Cd is bonded to ten Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Cd2 cuboctahedra, and faces with eighteen MgMg10Cd2 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Al5 by Materials Project

Al5Ti3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Ti and ten Al atoms to form distorted TiTi2Al10 cuboctahedra that share corners with twelve equivalent TiTi2Al10 cuboctahedra, edges with four equivalent TiTi4Al8 cuboctahedra, edges with twenty AlTi8Al4 cuboctahedra, faces with eight TiTi2Al10 cuboctahedra, and faces with ten AlTi8Al4 cuboctahedra. Both Ti–Ti bond lengths are 2.91 Å. There are a spread of Ti–Al bond distances ranging from 2.73–2.95 Å. In the second Ti site, Ti is bonded to four equivalent Ti and eight Al atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent TiTi4Al8 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiTi2Al10 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with eight TiTi2Al10 cuboctahedra, and faces with ten AlTi8Al4 cuboctahedra. There are four shorter (2.81 Å) and four longer (2.82 Å) Ti–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to eight Ti and four equivalent Al atoms to form AlTi8Al4 cuboctahedra that share corners with twelve AlTi8Al4 cuboctahedra, edges with eight equivalent TiTi2Al10 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with eight TiTi2Al10 cuboctahedra, and faces with ten AlTi8Al4 cuboctahedra. All Al–Al bond lengths are 2.78 Å. In the second Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi8Al4 cuboctahedra, edges with eight equivalent AlTi6Al6 cuboctahedra, edges with sixteen TiTi2Al10 cuboctahedra, faces with four equivalent TiTi2Al10 cuboctahedra, and faces with fourteen AlTi8Al4 cuboctahedra. There are four shorter (2.81 Å) and four longer (2.87 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiTi4Al8 cuboctahedra, edges with eight equivalent TiTi2Al10 cuboctahedra, edges with sixteen AlTi8Al4 cuboctahedra, faces with six TiTi2Al10 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.90 Å. In the fourth Al site, Al is bonded to six Ti and six Al atoms to form AlTi6Al6 cuboctahedra that share corners with twelve equivalent AlTi6Al6 cuboctahedra, edges with twelve TiTi2Al10 cuboctahedra, edges with twelve AlTi8Al4 cuboctahedra, faces with six TiTi2Al10 cuboctahedra, and faces with twelve AlTi8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg by Materials Project

MgLi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to ten Li and two equivalent Mg atoms to form LiLi10Mg2 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with eight equivalent MgLi8Mg4 cuboctahedra, edges with ten LiLi8Mg4 cuboctahedra, faces with eight MgLi8Mg4 cuboctahedra, and faces with twelve LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.05–3.07 Å. Both Li–Mg bond lengths are 3.06 Å. In the second Li site, Li is bonded to eight Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with six LiLi10Mg2 cuboctahedra, edges with twelve MgLi8Mg4 cuboctahedra, faces with six MgLi8Mg4 cuboctahedra, and faces with fourteen LiLi10Mg2 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.07 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to six Li and six Mg atoms to form LiLi6Mg6 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with four equivalent MgLi8Mg4 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with ten LiLi10Mg2 cuboctahedra, and faces with ten MgLi8Mg4 cuboctahedra. Both Li–Li bond lengths are 3.05 Å. There are four shorter (3.08 Å) and two longer (3.09 Å) Li–Mg bond lengths. In the fourth Li site, Li is bonded to eight Li and four Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with six MgLi8Mg4 cuboctahedra, edges with twelve LiLi6Mg6 cuboctahedra, faces with four MgLi8Mg4 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. Both Li–Li bond lengths are 3.05 Å. There are two shorter (3.03 Å) and two longer (3.04 Å) Li–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with three equivalent MgLi8Mg4 cuboctahedra, edges with fifteen LiLi6Mg6 cuboctahedra, faces with six MgLi8Mg4 cuboctahedra, and faces with fourteen LiLi10Mg2 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.10 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with three equivalent MgLi8Mg4 cuboctahedra, edges with fifteen LiLi10Mg2 cuboctahedra, faces with six MgLi8Mg4 cuboctahedra, and faces with fourteen LiLi10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ti3Fe3(BiO9)2 by Materials Project

Ba3Ti3Fe3(BiO9)2 crystallizes in the trigonal P3m1 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 six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.10 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four FeO6 octahedra. There are nine shorter (2.82 Å) and three longer (2.83 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.84 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–11°. There is three shorter (1.93 Å) and three longer (2.05 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (1.86 Å) and three longer (2.19 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.89 Å) and three longer (2.09 Å) Ti–O bond length. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are three shorter (2.01 Å) and three longer (2.02 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.96 Å) and three longer (1.99 Å) Fe–O bond length. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.00 Å) and three longer (2.02 Å) Fe–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 9-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.29 Å. In the second Bi5+ site, Bi5+ is bonded in a 9-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.35 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, two Ti4+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Ti4+, and one Fe+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Ti4+, one Fe+2.67+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3U3P8 by Materials Project

U3Th3P8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to eight P3- atoms to form distorted UP8 hexagonal bipyramids that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent ThP8 hexagonal bipyramids, edges with four equivalent ThP8 hexagonal bipyramids, faces with four equivalent UP8 hexagonal bipyramids, and faces with four equivalent ThP8 hexagonal bipyramids. There are a spread of U–P bond distances ranging from 2.82–2.94 Å. In the second U4+ site, U4+ is bonded to eight P3- atoms to form distorted UP8 hexagonal bipyramids that share corners with two equivalent UP8 hexagonal bipyramids, corners with six ThP8 hexagonal bipyramids, edges with four equivalent UP8 hexagonal bipyramids, faces with two equivalent UP8 hexagonal bipyramids, and faces with six ThP8 hexagonal bipyramids. There are a spread of U–P bond distances ranging from 2.83–2.97 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to eight P3- atoms to form distorted ThP8 hexagonal bipyramids that share corners with two equivalent ThP8 hexagonal bipyramids, corners with six UP8 hexagonal bipyramids, edges with four equivalent ThP8 hexagonal bipyramids, faces with two equivalent ThP8 hexagonal bipyramids, and faces with six UP8 hexagonal bipyramids. There are a spread of Th–P bond distances ranging from 2.90–3.02 Å. In the second Th4+ site, Th4+ is bonded to eight P3- atoms to form distorted ThP8 hexagonal bipyramids that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent ThP8 hexagonal bipyramids, edges with four equivalent UP8 hexagonal bipyramids, faces with four equivalent UP8 hexagonal bipyramids, and faces with four equivalent ThP8 hexagonal bipyramids. There are a spread of Th–P bond distances ranging from 2.91–3.02 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to three U4+ and three Th4+ atoms to form a mixture of distorted face, edge, and corner-sharing PTh3U3 octahedra. The corner-sharing octahedra tilt angles range from 13–53°. In the second P3- site, P3- is bonded to three U4+ and three Th4+ atoms to form a mixture of distorted face, edge, and corner-sharing PTh3U3 octahedra. The corner-sharing octahedra tilt angles range from 14–53°. In the third P3- site, P3- is bonded to three U4+ and three Th4+ atoms to form a mixture of distorted face, edge, and corner-sharing PTh3U3 octahedra. The corner-sharing octahedra tilt angles range from 13–54°. In the fourth P3- site, P3- is bonded to three U4+ and three Th4+ atoms to form a mixture of distorted face, edge, and corner-sharing PTh3U3 octahedra. The corner-sharing octahedra tilt angles range from 13–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(SnPb)3 by Materials Project

La2(PbSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six Pb and six Sn atoms to form LaSn6Pb6 cuboctahedra that share corners with twelve equivalent LaSn6Pb6 cuboctahedra, edges with four equivalent SnLa4Pb8 cuboctahedra, edges with twelve PbLa4Sn6Pb2 cuboctahedra, faces with two equivalent SnLa4Pb8 cuboctahedra, faces with six equivalent LaSn6Pb6 cuboctahedra, and faces with six PbLa4Sn6Pb2 cuboctahedra. There are four shorter (3.49 Å) and two longer (3.50 Å) La–Pb bond lengths. There are a spread of La–Sn bond distances ranging from 3.42–3.48 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent La, two equivalent Pb, and six Sn atoms to form distorted PbLa4Sn6Pb2 cuboctahedra that share corners with twelve equivalent PbLa4Sn6Pb2 cuboctahedra, edges with four equivalent PbLa4Sn4Pb4 cuboctahedra, edges with four equivalent SnLa4Pb8 cuboctahedra, edges with eight equivalent LaSn6Pb6 cuboctahedra, faces with two equivalent SnLa4Pb8 cuboctahedra, faces with four equivalent LaSn6Pb6 cuboctahedra, and faces with eight PbLa4Sn6Pb2 cuboctahedra. Both Pb–Pb bond lengths are 3.46 Å. There are a spread of Pb–Sn bond distances ranging from 3.43–3.48 Å. In the second Pb site, Pb is bonded to four equivalent La, four equivalent Pb, and four equivalent Sn atoms to form distorted PbLa4Sn4Pb4 cuboctahedra that share corners with four equivalent PbLa4Sn4Pb4 cuboctahedra, edges with eight equivalent LaSn6Pb6 cuboctahedra, edges with eight equivalent PbLa4Sn6Pb2 cuboctahedra, faces with four equivalent LaSn6Pb6 cuboctahedra, faces with four equivalent SnLa4Pb8 cuboctahedra, and faces with eight PbLa4Sn6Pb2 cuboctahedra. All Pb–Sn bond lengths are 3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Pb atoms. In the second Sn site, Sn is bonded to four equivalent La and eight Pb atoms to form SnLa4Pb8 cuboctahedra that share corners with four equivalent SnLa4Pb8 cuboctahedra, edges with eight equivalent LaSn6Pb6 cuboctahedra, edges with eight equivalent PbLa4Sn6Pb2 cuboctahedra, faces with four equivalent LaSn6Pb6 cuboctahedra, faces with four equivalent SnLa4Pb8 cuboctahedra, and faces with eight PbLa4Sn6Pb2 cuboctahedra. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Bi by Materials Project

Mg5Bi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent BiMg10Bi2 cuboctahedra, edges with ten MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.32 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent BiMg10Bi2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent BiMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.35 Å. All Mg–Bi bond lengths are 3.34 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent BiMg10Bi2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.35 Å) Mg–Mg bond lengths. Both Mg–Bi bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with three equivalent BiMg10Bi2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Bi bond lengths are 3.26 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with three equivalent BiMg10Bi2 cuboctahedra, edges with fifteen MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–Bi bond lengths are 3.24 Å. Bi is bonded to ten Mg and two equivalent Bi atoms to form distorted BiMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent BiMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Bi–Bi bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5Sc5(Si5Ir2)4 by Materials Project

Lu5Sc5(Ir2Si5)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to eight Si+2.80- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent LuSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Lu–Si bond distances ranging from 2.84–3.05 Å. In the second Lu3+ site, Lu3+ is bonded to eight Si+2.80- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent LuSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Lu–Si bond distances ranging from 2.85–3.05 Å. In the third Lu3+ site, Lu3+ is bonded to eight Si+2.80- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent LuSi8 hexagonal bipyramids, and faces with four IrSi5 trigonal bipyramids. There are a spread of Lu–Si bond distances ranging from 2.85–3.05 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Lu–Si bond distances ranging from 3.14–3.27 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Sc–Si bond distances ranging from 3.12–3.25 Å. In the second Sc3+ site, Sc3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Sc–Si bond distances ranging from 3.11–3.24 Å. In the third Sc3+ site, Sc3+ is bonded to twelve Si+2.80- atoms to form distorted ScSi12 cuboctahedra that share corners with eight IrSi5 trigonal bipyramids, edges with eight LuSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.80–3.23 Å. There are four inequivalent Ir+3.25+ sites. In the first Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.37–2.48 Å. In the second Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.36–2.48 Å. In the third Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.36–2.47 Å. In the fourth Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.36–2.46 Å. There are eleven inequivalent Si+2.80- sites. In the first Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, four equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.29 Å. In the second Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, four equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. In the third Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four Lu3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.31 Å. In the fourth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, three Sc3+, and two Ir+3.25+ atoms. In the fifth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, three Sc3+, and two Ir+3.25+ atoms. In the sixth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, three Sc3+, and two Ir+3.25+ atoms. In the seventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four Lu3+, one Sc3+, and two Ir+3.25+ atoms. In the eighth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two Lu3+, two equivalent Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. There are one shorter (2.65 Å) and one longer (2.68 Å) Si–Si bond lengths. In the ninth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Lu3+, three Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. There are one shorter (2.67 Å) and one longer (2.68 Å) Si–Si bond lengths. In the tenth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Lu3+, three Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. In the eleventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Lu3+, three Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Sc by Materials Project

Mg5Sc is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent ScMg10Sc2 cuboctahedra, edges with ten MgMg10Sc2 cuboctahedra, faces with two equivalent ScMg10Sc2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.25 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sc atoms to form MgMg8Sc4 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent ScMg10Sc2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent ScMg10Sc2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.24 Å. All Mg–Sc bond lengths are 3.18 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent ScMg10Sc2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.20 Å) and two longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Sc bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent ScMg10Sc2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.21 Å) and two longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Sc bond lengths are 3.16 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg10Sc2 cuboctahedra, faces with two equivalent ScMg10Sc2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–Sc bond lengths are 3.24 Å. Sc is bonded to ten Mg and two equivalent Sc atoms to form ScMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent ScMg10Sc2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Sc–Sc bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12TlTe15As by Materials Project

Nb12TlAsTe15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–Te bond distances ranging from 2.78–2.98 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.78–3.03 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–Te bond distances ranging from 2.79–2.98 Å. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.78–3.04 Å. In the fifth Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–Te bond distances ranging from 2.79–2.97 Å. In the sixth Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.78–3.03 Å. In the seventh Nb+2.67+ site, Nb+2.67+ is bonded to one As3- and five Te2- atoms to form distorted NbTe5As octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe6 octahedra, and faces with two NbTe5As octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Nb–As bond length is 2.74 Å. There are a spread of Nb–Te bond distances ranging from 2.79–2.99 Å. In the eighth Nb+2.67+ site, Nb+2.67+ is bonded to one As3- and five Te2- atoms to form distorted NbTe5As octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe5As octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Nb–As bond length is 2.74 Å. There are a spread of Nb–Te bond distances ranging from 2.79–2.99 Å. In the ninth Nb+2.67+ site, Nb+2.67+ is bonded to one As3- and five Te2- atoms to form distorted NbTe5As octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe5As octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Nb–As bond length is 2.74 Å. There are a spread of Nb–Te bond distances ranging from 2.79–2.98 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.33–3.76 Å. As3- is bonded to six Nb+2.67+ atoms to form distorted AsNb6 pentagonal pyramids that share faces with two equivalent TeNb6 pentagonal pyramids. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.67+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.67+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.67+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the tenth Te2- site, Te2- is bonded to six Nb+2.67+ atoms to form distorted TeNb6 pentagonal pyramids that share faces with two equivalent AsNb6 pentagonal pyramids. In the eleventh Te2- site, Te2- is bonded to six Nb+2.67+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6VW by Materials Project

Mg6VW crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent W atoms to form distorted MgMg8V2W2 cuboctahedra that share corners with four equivalent VMg10W2 cuboctahedra, corners with four equivalent WMg10V2 cuboctahedra, corners with ten equivalent MgMg8V2W2 cuboctahedra, edges with two equivalent VMg10W2 cuboctahedra, edges with two equivalent WMg10V2 cuboctahedra, edges with six MgMg8V2W2 cuboctahedra, faces with two equivalent VMg10W2 cuboctahedra, faces with two equivalent WMg10V2 cuboctahedra, and faces with six MgMg8V2W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.06 Å. There are one shorter (3.05 Å) and one longer (3.10 Å) Mg–V bond lengths. There are one shorter (3.06 Å) and one longer (3.10 Å) Mg–W bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent V, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.83–3.26 Å. Both Mg–V bond lengths are 3.01 Å. Both Mg–W bond lengths are 2.99 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form distorted MgMg10V2 cuboctahedra that share corners with six equivalent MgMg10V2 cuboctahedra, edges with four equivalent VMg10W2 cuboctahedra, edges with eight equivalent MgMg8V2W2 cuboctahedra, faces with two equivalent VMg10W2 cuboctahedra, faces with six MgMg8V2W2 cuboctahedra, and faces with six equivalent WMg10V2 cuboctahedra. Both Mg–Mg bond lengths are 2.90 Å. Both Mg–V bond lengths are 2.95 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to ten Mg and two equivalent W atoms. Both Mg–W bond lengths are 2.92 Å. V is bonded to ten Mg and two equivalent W atoms to form VMg10W2 cuboctahedra that share corners with four equivalent WMg10V2 cuboctahedra, corners with six equivalent VMg10W2 cuboctahedra, corners with eight equivalent MgMg8V2W2 cuboctahedra, edges with two equivalent WMg10V2 cuboctahedra, edges with eight MgMg8V2W2 cuboctahedra, faces with two equivalent VMg10W2 cuboctahedra, faces with two equivalent WMg10V2 cuboctahedra, and faces with six MgMg8V2W2 cuboctahedra. Both V–W bond lengths are 2.90 Å. W is bonded to ten Mg and two equivalent V atoms to form WMg10V2 cuboctahedra that share corners with four equivalent VMg10W2 cuboctahedra, corners with six equivalent WMg10V2 cuboctahedra, corners with eight equivalent MgMg8V2W2 cuboctahedra, edges with two equivalent VMg10W2 cuboctahedra, edges with four equivalent MgMg8V2W2 cuboctahedra, faces with two equivalent VMg10W2 cuboctahedra, faces with two equivalent WMg10V2 cuboctahedra, and faces with ten MgMg8V2W2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6V by Materials Project

Mg6CeV crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent V atoms to form MgCe2Mg8V2 cuboctahedra that share corners with four equivalent CeMg10V2 cuboctahedra, corners with four equivalent VCe2Mg10 cuboctahedra, corners with ten equivalent MgCe2Mg8V2 cuboctahedra, edges with two equivalent CeMg10V2 cuboctahedra, edges with two equivalent VCe2Mg10 cuboctahedra, edges with six MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with two equivalent VCe2Mg10 cuboctahedra, and faces with six MgCe2Mg8V2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.24 Å. There are one shorter (3.26 Å) and one longer (3.31 Å) Mg–Ce bond lengths. There are one shorter (3.21 Å) and one longer (3.36 Å) Mg–V bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent V atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.44 Å. Both Mg–Ce bond lengths are 3.22 Å. Both Mg–V bond lengths are 3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent V atoms. Both Mg–Mg bond lengths are 3.03 Å. Both Mg–V bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent CeMg10V2 cuboctahedra, edges with eight equivalent MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with six MgCe2Mg8V2 cuboctahedra, and faces with six equivalent VCe2Mg10 cuboctahedra. Both Mg–Ce bond lengths are 3.19 Å. Ce is bonded to ten Mg and two equivalent V atoms to form CeMg10V2 cuboctahedra that share corners with four equivalent VCe2Mg10 cuboctahedra, corners with six equivalent CeMg10V2 cuboctahedra, corners with eight equivalent MgCe2Mg8V2 cuboctahedra, edges with two equivalent VCe2Mg10 cuboctahedra, edges with eight MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with two equivalent VCe2Mg10 cuboctahedra, and faces with six MgCe2Mg8V2 cuboctahedra. Both Ce–V bond lengths are 3.02 Å. V is bonded to ten Mg and two equivalent Ce atoms to form VCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10V2 cuboctahedra, corners with six equivalent VCe2Mg10 cuboctahedra, corners with eight equivalent MgCe2Mg8V2 cuboctahedra, edges with two equivalent CeMg10V2 cuboctahedra, edges with four equivalent MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with two equivalent VCe2Mg10 cuboctahedra, and faces with ten MgCe2Mg8V2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg by Materials Project

MgY2 is beta-derived structured and crystallizes in the monoclinic Cm 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 Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with three equivalent MgY8Mg4 cuboctahedra, edges with fifteen YY9Mg3 cuboctahedra, faces with five MgY8Mg4 cuboctahedra, and faces with fifteen YY9Mg3 cuboctahedra. There are two shorter (3.36 Å) and two longer (3.52 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.34–3.65 Å. In the second Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with three equivalent MgY8Mg4 cuboctahedra, edges with fifteen YY9Mg3 cuboctahedra, faces with five MgY8Mg4 cuboctahedra, and faces with fifteen YY9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.52 Å. There are a spread of Mg–Y bond distances ranging from 3.39–3.79 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded to three Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with eighteen YY9Mg3 cuboctahedra, edges with eight YY7Mg5 cuboctahedra, edges with ten MgY8Mg4 cuboctahedra, faces with seven MgY8Mg4 cuboctahedra, and faces with thirteen YY9Mg3 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.43–3.53 Å. In the second Y site, Y is bonded to five Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with eighteen YY9Mg3 cuboctahedra, edges with eight MgY8Mg4 cuboctahedra, edges with ten YY9Mg3 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY9Mg3 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.46–3.52 Å. In the third Y site, Y is bonded to four Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY9Mg3 cuboctahedra, edges with six MgY8Mg4 cuboctahedra, edges with twelve YY9Mg3 cuboctahedra, faces with nine MgY8Mg4 cuboctahedra, and faces with eleven YY9Mg3 cuboctahedra. There are two shorter (3.52 Å) and two longer (3.56 Å) Y–Y bond lengths. In the fourth Y site, Y is bonded to four Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with six MgY8Mg4 cuboctahedra, edges with twelve YY9Mg3 cuboctahedra, faces with six MgY8Mg4 cuboctahedra, and faces with fourteen YY9Mg3 cuboctahedra. Both Y–Y bond lengths are 3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14FeW by Materials Project

Mg14WFe 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 WMg10Fe2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent FeMg10W2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent FeMg10W2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent WMg10Fe2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent W, and two equivalent Fe atoms to form distorted MgMg8Fe2W2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent MgMg8Fe2W2 cuboctahedra, edges with two equivalent WMg10Fe2 cuboctahedra, edges with two equivalent FeMg10W2 cuboctahedra, faces with two equivalent WMg10Fe2 cuboctahedra, faces with two equivalent FeMg10W2 cuboctahedra, and faces with four MgMg8Fe2W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.91–3.03 Å. There are one shorter (3.03 Å) and one longer (3.21 Å) Mg–W bond lengths. There are one shorter (3.10 Å) and one longer (3.14 Å) Mg–Fe bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent WMg10Fe2 cuboctahedra, corners with four equivalent FeMg10W2 cuboctahedra, corners with ten MgMg8Fe2W2 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.25 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one W, and one Fe atom. The Mg–W bond length is 2.90 Å. The Mg–Fe bond length is 2.87 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 2.86 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one W atom. The Mg–W bond length is 2.92 Å. W is bonded to ten Mg and two equivalent Fe atoms to form WMg10Fe2 cuboctahedra that share corners with six equivalent WMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent FeMg10W2 cuboctahedra, edges with four equivalent MgMg8Fe2W2 cuboctahedra, faces with two equivalent FeMg10W2 cuboctahedra, and faces with six MgMg12 cuboctahedra. Both W–Fe bond lengths are 3.00 Å. Fe is bonded to ten Mg and two equivalent W atoms to form FeMg10W2 cuboctahedra that share corners with six equivalent FeMg10W2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent WMg10Fe2 cuboctahedra, edges with four equivalent MgMg8Fe2W2 cuboctahedra, faces with two equivalent WMg10Fe2 cuboctahedra, and faces with six MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗