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DOE OSTI2020

Materials Data on MgSc5 by Materials Project

MgSc5 is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Sc atoms to form MgMg2Sc10 cuboctahedra that share corners with six equivalent MgMg2Sc10 cuboctahedra, corners with twelve ScMg2Sc10 cuboctahedra, edges with eighteen ScSc12 cuboctahedra, faces with four equivalent MgMg2Sc10 cuboctahedra, and faces with sixteen ScSc12 cuboctahedra. Both Mg–Mg bond lengths are 3.30 Å. There are a spread of Mg–Sc bond distances ranging from 3.22–3.34 Å. There are five inequivalent Sc sites. In the first Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share corners with eighteen ScSc12 cuboctahedra, edges with eight equivalent MgMg2Sc10 cuboctahedra, edges with ten ScMg4Sc8 cuboctahedra, faces with two equivalent MgMg2Sc10 cuboctahedra, and faces with eighteen ScSc12 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.23–3.33 Å. In the second Sc site, Sc is bonded to four equivalent Mg and eight Sc atoms to form ScMg4Sc8 cuboctahedra that share corners with eighteen ScSc12 cuboctahedra, edges with four equivalent MgMg2Sc10 cuboctahedra, edges with fourteen ScSc12 cuboctahedra, faces with four equivalent MgMg2Sc10 cuboctahedra, and faces with sixteen ScSc12 cuboctahedra. There are four shorter (3.27 Å) and two longer (3.30 Å) Sc–Sc bond lengths. In the third Sc site, Sc is bonded to two equivalent Mg and ten Sc atoms to form ScMg2Sc10 cuboctahedra that share corners with eighteen ScSc12 cuboctahedra, edges with eighteen ScSc12 cuboctahedra, faces with six equivalent MgMg2Sc10 cuboctahedra, and faces with fourteen ScSc12 cuboctahedra. There are four shorter (3.24 Å) and two longer (3.30 Å) Sc–Sc bond lengths. In the fourth Sc site, Sc is bonded to two equivalent Mg and ten Sc atoms to form ScMg2Sc10 cuboctahedra that share corners with six equivalent MgMg2Sc10 cuboctahedra, corners with twelve ScMg2Sc10 cuboctahedra, edges with three equivalent MgMg2Sc10 cuboctahedra, edges with fifteen ScSc12 cuboctahedra, faces with two equivalent MgMg2Sc10 cuboctahedra, and faces with eighteen ScSc12 cuboctahedra. There are two shorter (3.27 Å) and two longer (3.30 Å) Sc–Sc bond lengths. In the fifth Sc site, Sc is bonded to two equivalent Mg and ten Sc atoms to form ScMg2Sc10 cuboctahedra that share corners with six equivalent MgMg2Sc10 cuboctahedra, corners with twelve ScMg2Sc10 cuboctahedra, edges with three equivalent MgMg2Sc10 cuboctahedra, edges with fifteen ScMg4Sc8 cuboctahedra, faces with two equivalent MgMg2Sc10 cuboctahedra, and faces with eighteen ScSc12 cuboctahedra. Both Sc–Sc bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa4Mn5O15 by Materials Project

BaLa4Mn5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.90 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.85 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine LaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.82 Å. There are three inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mn–O bond distances ranging from 1.96–1.98 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is four shorter (1.98 Å) and two longer (1.99 Å) Mn–O bond length. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–6°. There is four shorter (1.97 Å) and two longer (1.99 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Mn+3.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three La3+, and two Mn+3.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three La3+, and two Mn+3.20+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three La3+, and two Mn+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNd3Fe34 by Materials Project

TbNd3Fe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.03–3.29 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.05–3.30 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.06–3.31 Å. In the third Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.05–3.31 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded to one Tb, two equivalent Nd, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTbNd2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the second Fe site, Fe is bonded to three Nd and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the third Fe site, Fe is bonded to one Tb, two Nd, and nine Fe atoms to form FeTbNd2Fe9 cuboctahedra that share corners with fifteen FeNd3Fe9 cuboctahedra, edges with eight FeTbNd2Fe9 cuboctahedra, and faces with ten FeTbNd2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the fourth Fe site, Fe is bonded to three Nd and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the fifth Fe site, Fe is bonded to two equivalent Tb, one Nd, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2NdFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the sixth Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with fifteen FeTbNd2Fe9 cuboctahedra, edges with eight FeNd3Fe9 cuboctahedra, and faces with ten FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the seventh Fe site, Fe is bonded to one Tb, two Nd, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTbNd2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the eighth Fe site, Fe is bonded to one Tb, two Nd, and nine Fe atoms to form FeTbNd2Fe9 cuboctahedra that share corners with fifteen FeTbNd2Fe9 cuboctahedra, edges with eight FeNd3Fe9 cuboctahedra, and faces with ten FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. In the ninth Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the tenth Fe site, Fe is bonded to two Nd and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeNd2Fe10 cuboctahedra. There are four shorter (2.44 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form FeTbNdFe10 cuboctahedra that share corners with fourteen FeTbNd2Fe9 cuboctahedra, edges with six FeTbNd2Fe9 cuboctahedra, and faces with ten FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the twelfth Fe site, Fe is bonded to two Nd and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the thirteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the fourteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. In the fifteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are four shorter (2.76 Å) and two longer (2.77 Å) Fe–Fe bond lengths. In the sixteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are two shorter (2.76 Å) and four longer (2.77 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Fe–Fe bond lengths. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Fe–Fe bond lengths. In the nineteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. The Fe–Fe bond length is 2.48 Å. In the twentieth Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. The Fe–Fe bond length is 2.49 Å. In the twenty-first Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. The Fe–Fe bond length is 2.51 Å. In the twenty-second Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. The Fe–Fe bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr3Nb10O30 by Materials Project

Ba2Sr3Nb10O30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.14 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.94 Å. There are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–37°. There are a spread of Nb–O bond distances ranging from 1.87–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–47°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–47°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–39°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–42°. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of Nb–O bond distances ranging from 1.84–2.25 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Sr2+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2TePb4WO12 by Materials Project

Mg2WPb4TeO12 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent TeO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MgO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of W–O bond distances ranging from 1.90–2.02 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with two equivalent WO6 octahedra, faces with two equivalent TeO6 octahedra, and faces with four MgO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.65–3.06 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with two equivalent WO6 octahedra, faces with two equivalent TeO6 octahedra, and faces with four MgO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.66–3.04 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Te–O bond distances ranging from 1.92–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(AlSi)3 by Materials Project

U2(AlSi)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six Al and six Si atoms to form UAl6Si6 cuboctahedra that share corners with twelve equivalent UAl6Si6 cuboctahedra, edges with four equivalent SiU4Al8 cuboctahedra, edges with twelve AlU4Al2Si6 cuboctahedra, faces with two equivalent SiU4Al8 cuboctahedra, faces with six equivalent UAl6Si6 cuboctahedra, and faces with six AlU4Al2Si6 cuboctahedra. All U–Al bond lengths are 2.98 Å. There are a spread of U–Si bond distances ranging from 2.83–2.95 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent U, two equivalent Al, and six Si atoms to form AlU4Al2Si6 cuboctahedra that share corners with twelve equivalent AlU4Al2Si6 cuboctahedra, edges with four equivalent AlU4Al4Si4 cuboctahedra, edges with four equivalent SiU4Al8 cuboctahedra, edges with eight equivalent UAl6Si6 cuboctahedra, faces with two equivalent SiU4Al8 cuboctahedra, faces with four equivalent UAl6Si6 cuboctahedra, and faces with eight AlU4Al2Si6 cuboctahedra. Both Al–Al bond lengths are 2.89 Å. There are a spread of Al–Si bond distances ranging from 2.88–2.93 Å. In the second Al site, Al is bonded to four equivalent U, four equivalent Al, and four equivalent Si atoms to form AlU4Al4Si4 cuboctahedra that share corners with four equivalent AlU4Al4Si4 cuboctahedra, edges with eight equivalent UAl6Si6 cuboctahedra, edges with eight equivalent AlU4Al2Si6 cuboctahedra, faces with four equivalent UAl6Si6 cuboctahedra, faces with four equivalent SiU4Al8 cuboctahedra, and faces with eight AlU4Al2Si6 cuboctahedra. All Al–Si bond lengths are 2.98 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Al atoms. In the second Si site, Si is bonded to four equivalent U and eight Al atoms to form SiU4Al8 cuboctahedra that share corners with four equivalent SiU4Al8 cuboctahedra, edges with eight equivalent UAl6Si6 cuboctahedra, edges with eight equivalent AlU4Al2Si6 cuboctahedra, faces with four equivalent UAl6Si6 cuboctahedra, faces with four equivalent SiU4Al8 cuboctahedra, and faces with eight AlU4Al2Si6 cuboctahedra. In the third Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Mn7O20 by Materials Project

Sr7Mn7O20 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with six MnO6 octahedra, and faces with two equivalent MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.62–3.04 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with six MnO6 octahedra, and faces with two equivalent MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.61–3.02 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.84 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.75 Å. There are four inequivalent Mn+3.71+ sites. In the first Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the second Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the third Mn+3.71+ site, Mn+3.71+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with three MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fourth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There is four shorter (1.94 Å) and two longer (1.99 Å) Mn–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn+3.71+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.71+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.71+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.71+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.71+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.71+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.71+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.71+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.71+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.71+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn+3.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg6Fe by Materials Project

LiMg6Fe is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Fe atoms to form LiMg10Fe2 cuboctahedra that share corners with four equivalent MgLi2Mg10 cuboctahedra, corners with six equivalent LiMg10Fe2 cuboctahedra, edges with two equivalent MgLi2Mg10 cuboctahedra, edges with four equivalent FeLi2Mg10 cuboctahedra, faces with two equivalent LiMg10Fe2 cuboctahedra, faces with two equivalent FeLi2Mg10 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 2.86–3.20 Å. Both Li–Fe bond lengths are 3.07 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, six Mg, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.12 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Fe bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form MgMg10Fe2 cuboctahedra that share corners with four equivalent FeLi2Mg10 cuboctahedra, corners with six equivalent MgMg10Fe2 cuboctahedra, edges with two equivalent FeLi2Mg10 cuboctahedra, edges with four equivalent MgLi2Mg10 cuboctahedra, faces with two equivalent FeLi2Mg10 cuboctahedra, faces with four MgMg10Fe2 cuboctahedra, and faces with six equivalent LiMg10Fe2 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.07 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.33 Å. Both Mg–Fe bond lengths are 2.93 Å. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Fe2 cuboctahedra, corners with six equivalent MgLi2Mg10 cuboctahedra, edges with two equivalent LiMg10Fe2 cuboctahedra, edges with four equivalent MgMg10Fe2 cuboctahedra, faces with two equivalent LiMg10Fe2 cuboctahedra, faces with four MgMg10Fe2 cuboctahedra, and faces with six equivalent FeLi2Mg10 cuboctahedra. Fe is bonded to two equivalent Li and ten Mg atoms to form FeLi2Mg10 cuboctahedra that share corners with four equivalent MgMg10Fe2 cuboctahedra, corners with six equivalent FeLi2Mg10 cuboctahedra, edges with two equivalent MgMg10Fe2 cuboctahedra, edges with four equivalent LiMg10Fe2 cuboctahedra, faces with two equivalent LiMg10Fe2 cuboctahedra, faces with two equivalent FeLi2Mg10 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaMg6 by Materials Project

SrMg6La crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent La atoms to form SrLa2Mg10 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrLa2Mg10 cuboctahedra, edges with two equivalent MgSr2Mg10 cuboctahedra, edges with four equivalent LaSr2Mg10 cuboctahedra, faces with two equivalent SrLa2Mg10 cuboctahedra, faces with two equivalent LaSr2Mg10 cuboctahedra, and faces with eight MgLa2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.33–3.59 Å. Both Sr–La bond lengths are 3.57 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Sr, seven Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.36–3.52 Å. There are one shorter (3.27 Å) and one longer (3.58 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form MgLa2Mg10 cuboctahedra that share corners with four equivalent LaSr2Mg10 cuboctahedra, corners with six equivalent MgLa2Mg10 cuboctahedra, edges with two equivalent LaSr2Mg10 cuboctahedra, edges with four equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent LaSr2Mg10 cuboctahedra, faces with four MgLa2Mg10 cuboctahedra, and faces with six equivalent SrLa2Mg10 cuboctahedra. There are four shorter (3.38 Å) and two longer (3.45 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.59 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Sr, six Mg, and two equivalent La atoms. There are one shorter (3.38 Å) and one longer (3.47 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.34 Å. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form MgSr2Mg10 cuboctahedra that share corners with four equivalent SrLa2Mg10 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrLa2Mg10 cuboctahedra, edges with four equivalent MgLa2Mg10 cuboctahedra, faces with two equivalent SrLa2Mg10 cuboctahedra, faces with four MgLa2Mg10 cuboctahedra, and faces with six equivalent LaSr2Mg10 cuboctahedra. La is bonded to two equivalent Sr and ten Mg atoms to form LaSr2Mg10 cuboctahedra that share corners with four equivalent MgLa2Mg10 cuboctahedra, corners with six equivalent LaSr2Mg10 cuboctahedra, edges with two equivalent MgLa2Mg10 cuboctahedra, edges with four equivalent SrLa2Mg10 cuboctahedra, faces with two equivalent SrLa2Mg10 cuboctahedra, faces with two equivalent LaSr2Mg10 cuboctahedra, and faces with eight MgLa2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Zn by Materials Project

Mg2Zn 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 ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with eight equivalent ZnMg8Zn4 cuboctahedra, edges with ten MgMg6Zn6 cuboctahedra, faces with eight ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.14 Å. Both Mg–Zn bond lengths are 2.99 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Zn atoms to form distorted MgMg8Zn4 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with six MgMg6Zn6 cuboctahedra, edges with twelve ZnMg8Zn4 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with fourteen MgMg10Zn2 cuboctahedra. There are four shorter (3.03 Å) and two longer (3.10 Å) Mg–Mg bond lengths. All Mg–Zn bond lengths are 3.01 Å. In the third Mg site, Mg is bonded to six Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg8Zn4 cuboctahedra, edges with fourteen MgMg10Zn2 cuboctahedra, faces with ten MgMg10Zn2 cuboctahedra, and faces with ten ZnMg8Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. There are two shorter (2.98 Å) and four longer (3.00 Å) Mg–Zn bond lengths. In the fourth Mg site, Mg is bonded to eight Mg and four Zn atoms to form MgMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with six ZnMg8Zn4 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with four ZnMg8Zn4 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. There are two shorter (3.08 Å) and two longer (3.09 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with fifteen MgMg8Zn4 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with fourteen MgMg10Zn2 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.10 Å) Zn–Zn bond lengths. 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 MgMg8Zn4 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with fifteen MgMg10Zn2 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with fourteen MgMg10Zn2 cuboctahedra. Both Zn–Zn bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Mg by Materials Project

MgTm5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Tm atoms to form distorted MgTm10Mg2 cuboctahedra that share corners with six equivalent MgTm10Mg2 cuboctahedra, corners with twelve TmTm10Mg2 cuboctahedra, edges with eighteen TmTm12 cuboctahedra, faces with four equivalent MgTm10Mg2 cuboctahedra, and faces with sixteen TmTm12 cuboctahedra. Both Mg–Mg bond lengths are 3.51 Å. There are a spread of Mg–Tm bond distances ranging from 3.40–3.54 Å. There are five inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Tm atoms to form TmTm12 cuboctahedra that share corners with eighteen TmTm12 cuboctahedra, edges with eight equivalent MgTm10Mg2 cuboctahedra, edges with ten TmTm10Mg2 cuboctahedra, faces with two equivalent MgTm10Mg2 cuboctahedra, and faces with eighteen TmTm12 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.40–3.55 Å. In the second Tm site, Tm is bonded to four equivalent Mg and eight Tm atoms to form TmTm8Mg4 cuboctahedra that share corners with eighteen TmTm12 cuboctahedra, edges with four equivalent MgTm10Mg2 cuboctahedra, edges with fourteen TmTm12 cuboctahedra, faces with four equivalent MgTm10Mg2 cuboctahedra, and faces with sixteen TmTm12 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.45–3.51 Å. In the third Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm12 cuboctahedra, edges with eighteen TmTm12 cuboctahedra, faces with six equivalent MgTm10Mg2 cuboctahedra, and faces with fourteen TmTm12 cuboctahedra. There are four shorter (3.41 Å) and two longer (3.51 Å) Tm–Tm bond lengths. In the fourth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with six equivalent MgTm10Mg2 cuboctahedra, corners with twelve TmTm10Mg2 cuboctahedra, edges with three equivalent MgTm10Mg2 cuboctahedra, edges with fifteen TmTm12 cuboctahedra, faces with two equivalent MgTm10Mg2 cuboctahedra, and faces with eighteen TmTm12 cuboctahedra. There are two shorter (3.49 Å) and two longer (3.51 Å) Tm–Tm bond lengths. In the fifth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with six equivalent MgTm10Mg2 cuboctahedra, corners with twelve TmTm10Mg2 cuboctahedra, edges with three equivalent MgTm10Mg2 cuboctahedra, edges with fifteen TmTm10Mg2 cuboctahedra, faces with two equivalent MgTm10Mg2 cuboctahedra, and faces with eighteen TmTm12 cuboctahedra. Both Tm–Tm bond lengths are 3.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ScTi2BiO9 by Materials Project

Ba2ScTi2BiO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five equivalent BiO12 cuboctahedra, corners with seven equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent ScO6 octahedra, and faces with six equivalent TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.93 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.02 Å) and four longer (2.11 Å) Sc–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent TiO6 octahedra, faces with two equivalent BiO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with ten equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.79–2.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, two equivalent Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sc3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Sc3+, one Ti4+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with eight MgMg7Cd5 cuboctahedra, edges with ten CdMg8Cd4 cuboctahedra, faces with seven CdMg8Cd4 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. There are one shorter (3.07 Å) and two longer (3.08 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with eight CdMg8Cd4 cuboctahedra, edges with ten MgMg9Cd3 cuboctahedra, faces with eight CdMg8Cd4 cuboctahedra, and faces with twelve MgMg9Cd3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.23 Å. There are a spread of Mg–Cd bond distances ranging from 3.09–3.14 Å. In the third Mg site, Mg is bonded to eight Mg and four Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with six CdMg8Cd4 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with nine CdMg8Cd4 cuboctahedra, and faces with eleven MgMg9Cd3 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.23 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.06–3.13 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with six equivalent MgMg8Cd4 cuboctahedra, corners with twelve CdMg8Cd4 cuboctahedra, edges with six CdMg8Cd4 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with six CdMg8Cd4 cuboctahedra, and faces with fourteen MgMg9Cd3 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. There are two shorter (3.16 Å) and two longer (3.18 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent MgMg8Cd4 cuboctahedra, corners with twelve CdMg8Cd4 cuboctahedra, edges with three equivalent CdMg8Cd4 cuboctahedra, edges with fifteen MgMg9Cd3 cuboctahedra, faces with five CdMg8Cd4 cuboctahedra, and faces with fifteen MgMg9Cd3 cuboctahedra. There are two shorter (3.23 Å) and two longer (3.25 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent MgMg8Cd4 cuboctahedra, corners with twelve CdMg8Cd4 cuboctahedra, edges with three equivalent CdMg8Cd4 cuboctahedra, edges with fifteen MgMg9Cd3 cuboctahedra, faces with five CdMg8Cd4 cuboctahedra, and faces with fifteen MgMg9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbYMg6 by Materials Project

RbMg6Y is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Y atoms to form distorted RbY2Mg10 cuboctahedra that share corners with four equivalent MgRb2Mg10 cuboctahedra, corners with six equivalent RbY2Mg10 cuboctahedra, edges with two equivalent MgRb2Mg10 cuboctahedra, edges with four equivalent YRb2Mg10 cuboctahedra, faces with two equivalent RbY2Mg10 cuboctahedra, faces with two equivalent YRb2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.37–3.53 Å. Both Rb–Y bond lengths are 3.62 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Rb, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.43 Å. There are one shorter (3.25 Å) and one longer (3.61 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YRb2Mg10 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YRb2Mg10 cuboctahedra, edges with four equivalent MgRb2Mg10 cuboctahedra, faces with two equivalent YRb2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent RbY2Mg10 cuboctahedra. There are four shorter (3.41 Å) and two longer (3.44 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.53 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Rb, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.44 Å. Both Mg–Y bond lengths are 3.28 Å. In the fourth Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form distorted MgRb2Mg10 cuboctahedra that share corners with four equivalent RbY2Mg10 cuboctahedra, corners with six equivalent MgRb2Mg10 cuboctahedra, edges with two equivalent RbY2Mg10 cuboctahedra, edges with four equivalent MgY2Mg10 cuboctahedra, faces with two equivalent RbY2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent YRb2Mg10 cuboctahedra. Y is bonded to two equivalent Rb and ten Mg atoms to form YRb2Mg10 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YRb2Mg10 cuboctahedra, edges with two equivalent MgY2Mg10 cuboctahedra, edges with four equivalent RbY2Mg10 cuboctahedra, faces with two equivalent RbY2Mg10 cuboctahedra, faces with two equivalent YRb2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbPd4 by Materials Project

NbPd4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb is bonded to six equivalent Nb and six equivalent Pd atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with six equivalent NbNb6Pd6 cuboctahedra, corners with six PdPd12 cuboctahedra, edges with six equivalent NbNb6Pd6 cuboctahedra, edges with eighteen PdNb3Pd9 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with twelve equivalent PdNb3Pd9 cuboctahedra. All Nb–Nb bond lengths are 2.84 Å. All Nb–Pd bond lengths are 2.80 Å. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Nb and nine Pd atoms to form distorted PdNb3Pd9 cuboctahedra that share corners with twelve PdNb3Pd9 cuboctahedra, edges with six equivalent NbNb6Pd6 cuboctahedra, edges with eighteen PdNb3Pd9 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with twelve PdNb3Pd9 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent NbNb6Pd6 cuboctahedra, corners with nine PdNb3Pd9 cuboctahedra, edges with three equivalent NbNb6Pd6 cuboctahedra, edges with twenty-one PdNb3Pd9 cuboctahedra, and faces with eighteen PdNb3Pd9 cuboctahedra. There are three shorter (2.82 Å) and six longer (2.84 Å) Pd–Pd bond lengths. In the third Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent NbNb6Pd6 cuboctahedra, corners with nine PdNb3Pd9 cuboctahedra, edges with three equivalent NbNb6Pd6 cuboctahedra, edges with twenty-one PdNb3Pd9 cuboctahedra, and faces with eighteen PdNb3Pd9 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the fourth Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent NbNb6Pd6 cuboctahedra, corners with nine PdPd12 cuboctahedra, edges with three equivalent NbNb6Pd6 cuboctahedra, edges with twenty-one PdPd12 cuboctahedra, and faces with eighteen PdPd12 cuboctahedra. There are three shorter (2.82 Å) and nine longer (2.84 Å) Pd–Pd bond lengths. In the fifth Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent NbNb6Pd6 cuboctahedra, corners with nine PdPd12 cuboctahedra, edges with three equivalent NbNb6Pd6 cuboctahedra, edges with twenty-one PdPd12 cuboctahedra, and faces with eighteen PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the sixth Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent NbNb6Pd6 cuboctahedra, corners with fourteen PdPd12 cuboctahedra, edges with three equivalent NbNb6Pd6 cuboctahedra, edges with nineteen PdNb3Pd9 cuboctahedra, and faces with twenty-one PdNb3Pd9 cuboctahedra. There are three shorter (2.82 Å) and nine longer (2.84 Å) Pd–Pd bond lengths. In the seventh Pd site, Pd is bonded to sixteen Pd atoms to form PdPd16 cuboctahedra that share corners with three equivalent NbNb6Pd6 cuboctahedra, corners with nineteen PdNb3Pd9 cuboctahedra, edges with three equivalent NbNb6Pd6 cuboctahedra, edges with twenty-one PdNb3Pd9 cuboctahedra, and faces with thirty-four PdPd12 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–5.67 Å. In the eighth Pd site, Pd is bonded to three equivalent Nb and nine Pd atoms to form distorted PdNb3Pd9 cuboctahedra that share corners with seventeen PdNb3Pd9 cuboctahedra, edges with six equivalent NbNb6Pd6 cuboctahedra, edges with sixteen PdNb3Pd9 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with fifteen PdPd16 cuboctahedra. All Pd–Nb bond lengths are 2.80 Å. All Pd–Pd bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with six equivalent TiMg5Ti7 cuboctahedra, corners with twelve MgMg7Ti5 cuboctahedra, edges with five MgMg7Ti5 cuboctahedra, edges with thirteen TiMg5Ti7 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.95–3.14 Å. There are a spread of Mg–Ti bond distances ranging from 3.10–3.32 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with six equivalent MgMg7Ti5 cuboctahedra, corners with twelve TiMg5Ti7 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, edges with ten TiMg5Ti7 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. There are two shorter (2.97 Å) and two longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.14–3.26 Å. 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 TiMg5Ti7 cuboctahedra, corners with twelve MgMg7Ti5 cuboctahedra, edges with nine MgMg7Ti5 cuboctahedra, edges with nine TiMg5Ti7 cuboctahedra, faces with eight MgMg7Ti5 cuboctahedra, and faces with twelve TiMg5Ti7 cuboctahedra. Both Mg–Mg bond lengths are 2.97 Å. There are a spread of Mg–Ti bond distances ranging from 2.95–3.01 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to five Mg and seven Ti atoms to form TiMg5Ti7 cuboctahedra that share corners with six equivalent MgMg7Ti5 cuboctahedra, corners with twelve TiMg5Ti7 cuboctahedra, edges with five TiMg6Ti6 cuboctahedra, edges with thirteen MgMg7Ti5 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.81–2.98 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent MgMg7Ti5 cuboctahedra, corners with twelve TiMg5Ti7 cuboctahedra, edges with nine MgMg7Ti5 cuboctahedra, edges with nine TiMg5Ti7 cuboctahedra, faces with eight TiMg5Ti7 cuboctahedra, and faces with twelve MgMg7Ti5 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.97 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to five Mg and seven Ti atoms to form TiMg5Ti7 cuboctahedra that share corners with six equivalent TiMg5Ti7 cuboctahedra, corners with twelve MgMg7Ti5 cuboctahedra, edges with eight TiMg5Ti7 cuboctahedra, edges with ten MgMg7Ti5 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. Both Ti–Ti bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg by Materials Project

LiMg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to seven Li and five Mg atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent MgLi5Mg7 cuboctahedra, corners with twelve LiLi7Mg5 cuboctahedra, edges with five LiLi7Mg5 cuboctahedra, edges with thirteen MgLi5Mg7 cuboctahedra, faces with ten LiLi7Mg5 cuboctahedra, and faces with ten MgLi5Mg7 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.03–3.15 Å. There are two shorter (3.07 Å) and three longer (3.09 Å) Li–Mg bond lengths. In the second Li site, Li is bonded to seven Li and five Mg atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent LiLi7Mg5 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with eight LiLi7Mg5 cuboctahedra, edges with ten MgLi5Mg7 cuboctahedra, faces with ten LiLi7Mg5 cuboctahedra, and faces with ten MgLi5Mg7 cuboctahedra. There are two shorter (3.12 Å) and two longer (3.15 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.02–3.13 Å. In the third Li site, Li is bonded to six Li and six Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent MgLi5Mg7 cuboctahedra, corners with twelve LiLi7Mg5 cuboctahedra, edges with nine LiLi7Mg5 cuboctahedra, edges with nine MgLi5Mg7 cuboctahedra, faces with eight LiLi7Mg5 cuboctahedra, and faces with twelve MgLi5Mg7 cuboctahedra. Both Li–Li bond lengths are 3.15 Å. There are a spread of Li–Mg bond distances ranging from 3.04–3.19 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Li and seven Mg atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent LiLi7Mg5 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with five MgLi6Mg6 cuboctahedra, edges with thirteen LiLi7Mg5 cuboctahedra, faces with ten LiLi7Mg5 cuboctahedra, and faces with ten MgLi5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.15 Å. In the second Mg site, Mg is bonded to six Li and six Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent LiLi7Mg5 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with nine LiLi7Mg5 cuboctahedra, edges with nine MgLi5Mg7 cuboctahedra, faces with eight MgLi5Mg7 cuboctahedra, and faces with twelve LiLi7Mg5 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.16 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to five Li and seven Mg atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent MgLi5Mg7 cuboctahedra, corners with twelve LiLi7Mg5 cuboctahedra, edges with eight MgLi5Mg7 cuboctahedra, edges with ten LiLi7Mg5 cuboctahedra, faces with ten LiLi7Mg5 cuboctahedra, and faces with ten MgLi5Mg7 cuboctahedra. Both Mg–Mg bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3FeRu2O9 by Materials Project

Ba3FeRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc 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 nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.84–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are nine shorter (2.91 Å) and three longer (2.99 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 twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.96 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (1.99 Å) and three longer (2.01 Å) Ru–O bond lengths. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 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 (1.99 Å) and three longer (2.01 Å) Ru–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.99 Å) and three longer (2.11 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ru+4.50+, and one Fe3+ atom to form a mixture of distorted corner and face-sharing OBa4FeRu octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru+4.50+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗