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Materials Data on Sr10Fe5Mo4WO30 by Materials Project

Sr10WMo4Fe5O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one WO6 octahedra, faces with three MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–3.09 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 four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.02 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 four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–3.01 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one WO6 octahedra, faces with three MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.06 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent WO6 octahedra, faces with two equivalent MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.06 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There is two shorter (1.93 Å) and four longer (1.96 Å) W–O bond length. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mo–O bond distances ranging from 1.89–2.06 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mo–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Fe–O bond distances ranging from 2.05–2.13 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the third Fe+2.80+ site, Fe+2.80+ 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 octahedra tilt angles range from 1–13°. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe+2.80+ atom to form a mixture of distorted corner and edge-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe+2.80+ atom to form a mixture of distorted corner and edge-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe+2.80+ atom to form a mixture of distorted corner and edge-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe+2.80+ atom to form a mixture of distorted corner and edge-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one W2+, and one Fe+2.80+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one W2+, and one Fe+2.80+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one W2+, and one Fe+2.80+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4ZnGa11 by Materials Project

Hf4ZnGa11 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with four equivalent ZnHf4Ga8 cuboctahedra, corners with eight HfGa12 cuboctahedra, edges with four equivalent HfZn4Ga8 cuboctahedra, edges with sixteen GaHf4Zn2Ga6 cuboctahedra, a faceface with one ZnHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.08 Å. In the second Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with four equivalent ZnHf4Ga8 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Zn2Ga6 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.04 Å. In the third Hf site, Hf is bonded to four equivalent Zn and eight Ga atoms to form HfZn4Ga8 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Zn2Ga6 cuboctahedra, faces with four equivalent ZnHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Zn2Ga6 cuboctahedra. All Hf–Zn bond lengths are 2.81 Å. There are four shorter (2.83 Å) and four longer (2.99 Å) Hf–Ga bond lengths. In the fourth Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.02 Å. Zn is bonded to four equivalent Hf and eight Ga atoms to form ZnHf4Ga8 cuboctahedra that share corners with four equivalent HfGa12 cuboctahedra, corners with four equivalent ZnHf4Ga8 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Zn2Ga6 cuboctahedra, faces with four equivalent ZnHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Zn2Ga6 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.95 Å) Zn–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded to four Hf, two equivalent Zn, and six Ga atoms to form distorted GaHf4Zn2Ga6 cuboctahedra that share corners with twelve GaHf4Zn2Ga6 cuboctahedra, edges with four equivalent ZnHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with two equivalent ZnHf4Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Zn2Ga6 cuboctahedra. There are four shorter (2.80 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four Hf and eight Ga atoms to form distorted GaHf4Ga8 cuboctahedra that share corners with twelve GaHf4Zn2Ga6 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.80–3.00 Å. In the third Ga site, Ga is bonded to four Hf, two equivalent Zn, and six Ga atoms to form GaHf4Zn2Ga6 cuboctahedra that share corners with twelve GaHf4Zn2Ga6 cuboctahedra, edges with four equivalent ZnHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with two equivalent ZnHf4Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Zn2Ga6 cuboctahedra. There are four shorter (2.80 Å) and two longer (2.94 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four Hf and eight Ga atoms to form GaHf4Ga8 cuboctahedra that share corners with twelve GaHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Zn2Ga6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.80–2.96 Å. In the fifth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. In the seventh Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NaSr(SbO4)3 by Materials Project

NaBa3Sr(SbO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Na–O bond distances ranging from 2.25–2.28 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–2.99 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.03 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.88–2.97 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sb–O bond distances ranging from 1.91–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sb–O bond distances ranging from 1.91–2.11 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sb–O bond distances ranging from 1.92–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent Ba2+, two equivalent Sr2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OBa4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sb5+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OBa4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, one Sr2+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, one Sr2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu64O by Materials Project

Cu64O crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are twenty-four inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.60 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-three CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.62 Å. In the third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-three CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.61 Å. In the fourth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.58 Å. In the fifth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.59 Å. In the sixth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.57 Å. In the seventh Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are four shorter (2.56 Å) and six longer (2.57 Å) Cu–Cu bond lengths. In the eighth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are two shorter (2.54 Å) and five longer (2.56 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-one CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.41–2.64 Å. In the tenth Cu site, Cu is bonded in a single-bond geometry to nine Cu and one O atom. There are a spread of Cu–Cu bond distances ranging from 2.38–2.61 Å. The Cu–O bond length is 1.86 Å. In the eleventh Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.59 Å. In the twelfth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.57 Å. In the thirteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are one shorter (2.55 Å) and two longer (2.57 Å) Cu–Cu bond lengths. In the fourteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are one shorter (2.55 Å) and three longer (2.56 Å) Cu–Cu bond lengths. In the fifteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.58 Å. In the sixteenth Cu site, Cu is bonded in a single-bond geometry to nine Cu and one O atom. There are one shorter (2.40 Å) and two longer (2.63 Å) Cu–Cu bond lengths. The Cu–O bond length is 1.87 Å. In the seventeenth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-two CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.60 Å. In the eighteenth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-three CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.61 Å. In the nineteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Cu–Cu bond lengths. In the twentieth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-two CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are one shorter (2.56 Å) and two longer (2.62 Å) Cu–Cu bond lengths. In the twenty-first Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-two CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.62 Å) Cu–Cu bond lengths. In the twenty-second Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.57 Å) Cu–Cu bond lengths. In the twenty-third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-two CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. The Cu–Cu bond length is 2.45 Å. In the twenty-fourth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. The Cu–Cu bond length is 2.55 Å. O is bonded to four Cu atoms to form OCu4 tetrahedra that share corners with twelve CuCu12 cuboctahedra and edges with twelve CuCu12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr4(FeO3)5 by Materials Project

BaSr4(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.84 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.80 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (1.97 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.97 Å) and four longer (1.99 Å) Fe–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Fe atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with twenty-two OBa2Sr2Fe2 octahedra, edges with four OBaSr3Fe2 octahedra, and faces with eight equivalent OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form distorted OBaSr3Fe2 octahedra that share corners with twenty-two OBaSr3Fe2 octahedra, edges with four OBa2Sr2Fe2 octahedra, and faces with eight OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.74 Å) and two longer (2.79 Å) O–Sr bond lengths. Both O–Fe bond lengths are 1.97 Å. In the third O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OBa2Sr2Fe2 octahedra, edges with four OBaSr3Fe2 octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Zn4Cu(WO6)5 by Materials Project

Ba10CuZn4(WO6)5 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four ZnO6 octahedra. All Ba–O bond lengths are 2.92 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CuO6 octahedra, faces with three ZnO6 octahedra, and faces with four WO6 octahedra. There are three shorter (2.91 Å) and nine longer (2.92 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 two equivalent CuO6 octahedra, faces with two ZnO6 octahedra, and faces with four WO6 octahedra. There are four shorter (2.91 Å) and eight longer (2.92 Å) Ba–O bond lengths. In the fourth 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 four WO6 octahedra, and faces with four ZnO6 octahedra. All Ba–O bond lengths are 2.92 Å. In the fifth 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, a faceface with one CuO6 octahedra, faces with three equivalent ZnO6 octahedra, and faces with four WO6 octahedra. There are three shorter (2.91 Å) and nine longer (2.92 Å) Ba–O bond lengths. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZnO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four ZnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (1.97 Å) W–O bond length. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five ZnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.16 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.16 Å) and one longer (2.17 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnAu5 by Materials Project

Au5Sn crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are ten inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded to nine Au+0.40- and three equivalent Sn2+ atoms to form distorted AuSn3Au9 cuboctahedra that share corners with six equivalent SnAu12 cuboctahedra, corners with twelve AuSn3Au9 cuboctahedra, edges with eighteen AuSn3Au9 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn2Au10 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.02 Å. All Au–Sn bond lengths are 3.00 Å. In the second Au+0.40- site, Au+0.40- is bonded to ten Au+0.40- and two equivalent Sn2+ atoms to form distorted AuSn2Au10 cuboctahedra that share corners with eighteen AuSn2Au10 cuboctahedra, edges with four equivalent SnAu12 cuboctahedra, edges with fourteen AuSn3Au9 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn3Au9 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.95–3.03 Å. Both Au–Sn bond lengths are 3.00 Å. In the third Au+0.40- site, Au+0.40- is bonded to ten Au+0.40- and two equivalent Sn2+ atoms to form distorted AuSn2Au10 cuboctahedra that share corners with eighteen AuSn2Au10 cuboctahedra, edges with four equivalent SnAu12 cuboctahedra, edges with fourteen AuSn3Au9 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn3Au9 cuboctahedra. There are one shorter (2.96 Å) and two longer (3.02 Å) Au–Au bond lengths. Both Au–Sn bond lengths are 3.00 Å. In the fourth Au+0.40- site, Au+0.40- is bonded to nine Au+0.40- and three equivalent Sn2+ atoms to form distorted AuSn3Au9 cuboctahedra that share corners with six equivalent SnAu12 cuboctahedra, corners with twelve AuSn3Au9 cuboctahedra, edges with eighteen AuSn2Au10 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn2Au10 cuboctahedra. There are three shorter (3.01 Å) and two longer (3.02 Å) Au–Au bond lengths. All Au–Sn bond lengths are 3.00 Å. In the fifth Au+0.40- site, Au+0.40- is bonded to nine Au+0.40- and three equivalent Sn2+ atoms to form distorted AuSn3Au9 cuboctahedra that share corners with six equivalent SnAu12 cuboctahedra, corners with twelve AuSn3Au9 cuboctahedra, edges with eighteen AuSn3Au9 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn2Au10 cuboctahedra. Both Au–Au bond lengths are 2.96 Å. All Au–Sn bond lengths are 3.00 Å. In the sixth Au+0.40- site, Au+0.40- is bonded to ten Au+0.40- and two equivalent Sn2+ atoms to form distorted AuSn2Au10 cuboctahedra that share corners with eighteen AuSn2Au10 cuboctahedra, edges with four equivalent SnAu12 cuboctahedra, edges with fourteen AuSn3Au9 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn2Au10 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.95–3.03 Å. Both Au–Sn bond lengths are 3.00 Å. In the seventh Au+0.40- site, Au+0.40- is bonded to nine Au+0.40- and three equivalent Sn2+ atoms to form distorted AuSn3Au9 cuboctahedra that share corners with six equivalent SnAu12 cuboctahedra, corners with twelve AuSn3Au9 cuboctahedra, edges with eighteen AuSn2Au10 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn3Au9 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.02 Å. All Au–Sn bond lengths are 3.00 Å. In the eighth Au+0.40- site, Au+0.40- is bonded to nine Au+0.40- and three equivalent Sn2+ atoms to form distorted AuSn3Au9 cuboctahedra that share corners with six equivalent SnAu12 cuboctahedra, corners with twelve AuSn3Au9 cuboctahedra, edges with eighteen AuSn2Au10 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn2Au10 cuboctahedra. There are two shorter (2.96 Å) and one longer (3.02 Å) Au–Au bond lengths. All Au–Sn bond lengths are 3.00 Å. In the ninth Au+0.40- site, Au+0.40- is bonded to ten Au+0.40- and two equivalent Sn2+ atoms to form distorted AuSn2Au10 cuboctahedra that share corners with eighteen AuSn2Au10 cuboctahedra, edges with four equivalent SnAu12 cuboctahedra, edges with fourteen AuSn3Au9 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn3Au9 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.95–3.03 Å. Both Au–Sn bond lengths are 3.00 Å. In the tenth Au+0.40- site, Au+0.40- is bonded to nine Au+0.40- and three equivalent Sn2+ atoms to form distorted AuSn3Au9 cuboctahedra that share corners with six equivalent SnAu12 cuboctahedra, corners with twelve AuSn3Au9 cuboctahedra, edges with eighteen AuSn2Au10 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn3Au9 cuboctahedra. The Au–Au bond length is 2.96 Å. All Au–Sn bond lengths are 3.00 Å. Sn2+ is bonded to twelve Au+0.40- atoms to form SnAu12 cuboctahedra that share corners with six equivalent SnAu12 cuboctahedra, corners with twelve AuSn3Au9 cuboctahedra, edges with six equivalent SnAu12 cuboctahedra, edges with twelve AuSn2Au10 cuboctahedra, and faces with twenty AuSn3Au9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa2TiCr2O9 by Materials Project

BaLa2TiCr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five LaO12 cuboctahedra, corners with seven BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.92 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five BaO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.85 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.85 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ti–O bond length. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.97 Å) and four longer (1.98 Å) Cr–O bond length. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.97 Å) and four longer (1.98 Å) Cr–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. There are one shorter (2.58 Å) and two longer (2.81 Å) O–La bond lengths. Both O–Cr bond lengths are 1.99 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cr3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. The O–Ba bond length is 2.94 Å. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Zr3(SbO6)4 by Materials Project

Ba8Zr3(SbO6)4 crystallizes in the tetragonal P4/mmm 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 distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–3.18 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.17 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.13 Å) and one longer (2.14 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.13 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 1.93–2.09 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 1.92–2.09 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square pyramidal geometry to four equivalent Ba2+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted square pyramidal geometry to four Ba2+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted square pyramidal geometry to four equivalent Ba2+ and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5(WO3)6 by Materials Project

Na5(WO3)6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.82 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. There are two inequivalent W+5.17+ sites. In the first W+5.17+ site, W+5.17+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. In the second W+5.17+ site, W+5.17+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of W–O bond distances ranging from 1.97–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent W+5.17+ atoms to form distorted ONa4W2 octahedra that share corners with six ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with two equivalent ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 60–61°. In the second O2- site, O2- is bonded to three Na1+ and two W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with two ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–61°. In the third O2- site, O2- is bonded to three Na1+ and two W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with two ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O2- site, O2- is bonded to four Na1+ and two equivalent W+5.17+ atoms to form distorted ONa4W2 octahedra that share corners with six ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with two equivalent ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 60–61°. In the fifth O2- site, O2- is bonded to four Na1+ and two equivalent W+5.17+ atoms to form distorted ONa4W2 octahedra that share corners with five ONa4W2 octahedra, corners with seventeen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with three ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O2- site, O2- is bonded to three Na1+ and two equivalent W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with ten ONa4W2 octahedra, corners with nine ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four equivalent ONa3W2 square pyramids, and faces with four equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O2- site, O2- is bonded to three Na1+ and two equivalent W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four equivalent ONa3W2 square pyramids, and faces with four equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 59–60°. In the eighth O2- site, O2- is bonded to three Na1+ and two equivalent W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, and faces with four ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaFe4(CoO6)4 by Materials Project

Sr7CaFe4(CoO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four FeO6 octahedra, and faces with four CoO6 octahedra. There are two shorter (2.73 Å) and ten longer (2.74 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four FeO6 octahedra, and faces with four CoO6 octahedra. There are eight shorter (2.74 Å) and four longer (2.76 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four FeO6 octahedra, and faces with four CoO6 octahedra. There are nine shorter (2.74 Å) and three longer (2.75 Å) Sr–O bond lengths. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four FeO6 octahedra, and faces with four CoO6 octahedra. There are nine shorter (2.71 Å) and three longer (2.72 Å) Ca–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.92 Å) and three longer (1.93 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (1.98 Å) Co–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with ten OSr4Fe2 octahedra and faces with six OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the third O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Co atoms. In the fourth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr3CaFe2 octahedra, edges with four equivalent OSr4FeCo octahedra, and faces with six OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with fourteen OSr3CaFe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with five OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with sixteen OSr3CaFe2 octahedra, edges with four equivalent OSr4FeCo octahedra, and faces with four OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Co4(CuO6)4 by Materials Project

BaSr7Co4(CuO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are three shorter (2.81 Å) and nine longer (2.82 Å) Ba–O bond lengths. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.76 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.91–1.99 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.90 Å) and three longer (1.92 Å) Co–O bond length. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is three shorter (1.95 Å) and three longer (1.96 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.94–1.99 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OBaSr3CoCu octahedra, edges with four equivalent OBaSr3CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form a mixture of distorted edge, corner, and face-sharing OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the third O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four equivalent OBaSr3CoCu octahedra, and faces with four OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded to four Sr and two Cu atoms to form a mixture of distorted corner and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the sixth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTiNi6 by Materials Project

TiTaNi6 is beta Cu3Ti-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTa2Ti2Ni8 cuboctahedra, edges with eighteen NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with twelve NiTa2Ti2Ni8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.60 Å) Ti–Ni bond lengths. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with six equivalent TaNi12 cuboctahedra, corners with twelve NiTa2Ti2Ni8 cuboctahedra, edges with eighteen NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTa2Ti2Ni8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.60 Å) Ta–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.61 Å. In the second Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.63 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.63 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3AlNi12 by Materials Project

Ti3Ni12Al is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six equivalent AlNi12 cuboctahedra, edges with twenty-four NiTi2Al2Ni8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi4Ni8 cuboctahedra. All Ti–Ni bond lengths are 2.54 Å. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3AlNi8 cuboctahedra, edges with eighteen NiTi2Al2Ni8 cuboctahedra, faces with three equivalent AlNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi2Al2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.54–2.57 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ti, eight Ni, and two equivalent Al atoms to form distorted NiTi2Al2Ni8 cuboctahedra that share corners with twelve NiTi2Al2Ni8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Al2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTi2Al2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.61 Å. Both Ni–Al bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to two equivalent Ti, eight Ni, and two equivalent Al atoms to form distorted NiTi2Al2Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Al2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTi2Al2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.61 Å. Both Ni–Al bond lengths are 2.54 Å. In the third Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi2Al2Ni8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Al2Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.62 Å. In the fourth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Al2Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the fifth Ni site, Ni is bonded to three Ti, eight Ni, and one Al atom to form NiTi3AlNi8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi3AlNi8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi2Al2Ni8 cuboctahedra, a faceface with one AlNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi2Al2Ni8 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ni bond lengths. The Ni–Al bond length is 2.53 Å. In the sixth Ni site, Ni is bonded to three Ti, eight Ni, and one Al atom to form NiTi3AlNi8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi3AlNi8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi2Al2Ni8 cuboctahedra, a faceface with one AlNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi2Al2Ni8 cuboctahedra. The Ni–Ni bond length is 2.52 Å. The Ni–Al bond length is 2.53 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six equivalent AlNi12 cuboctahedra, edges with twenty-four NiTi2Al2Ni8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi2Al2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Fe3Ge2 by Materials Project

Mn3Fe3Ge2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four Mn, four Fe, and four Ge atoms to form distorted MnMn4Fe4Ge4 cuboctahedra that share corners with four equivalent GeMn6Fe6 cuboctahedra, corners with fourteen MnMn4Fe4Ge4 cuboctahedra, edges with four MnMn4Fe4Ge4 cuboctahedra, edges with six GeMn6Fe6 cuboctahedra, edges with eight FeMn4Fe4Ge4 cuboctahedra, faces with four GeMn6Fe6 cuboctahedra, faces with six MnMn4Fe4Ge4 cuboctahedra, and faces with ten FeMn4Fe4Ge4 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.69 Å) Mn–Mn bond lengths. All Mn–Fe bond lengths are 2.52 Å. All Mn–Ge bond lengths are 2.59 Å. In the second Mn site, Mn is bonded to four equivalent Mn, four Fe, and four Ge atoms to form distorted MnMn4Fe4Ge4 cuboctahedra that share corners with four equivalent GeMn6Fe6 cuboctahedra, corners with fourteen MnMn4Fe4Ge4 cuboctahedra, edges with four equivalent MnMn4Fe4Ge4 cuboctahedra, edges with six GeMn6Fe6 cuboctahedra, edges with eight FeMn4Fe4Ge4 cuboctahedra, faces with four GeMn6Fe6 cuboctahedra, faces with six MnMn4Fe4Ge4 cuboctahedra, and faces with ten FeMn4Fe4Ge4 cuboctahedra. All Mn–Fe bond lengths are 2.52 Å. All Mn–Ge bond lengths are 2.59 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four Mn, four Fe, and four Ge atoms to form distorted FeMn4Fe4Ge4 cuboctahedra that share corners with four equivalent GeMn6Fe6 cuboctahedra, corners with fourteen FeMn4Fe4Ge4 cuboctahedra, edges with four FeMn4Fe4Ge4 cuboctahedra, edges with six GeMn6Fe6 cuboctahedra, edges with eight MnMn4Fe4Ge4 cuboctahedra, faces with four GeMn6Fe6 cuboctahedra, faces with six FeMn4Fe4Ge4 cuboctahedra, and faces with ten MnMn4Fe4Ge4 cuboctahedra. Both Fe–Mn bond lengths are 2.52 Å. There are two shorter (2.49 Å) and two longer (2.69 Å) Fe–Fe bond lengths. All Fe–Ge bond lengths are 2.59 Å. In the second Fe site, Fe is bonded to four Mn, four Fe, and four Ge atoms to form distorted FeMn4Fe4Ge4 cuboctahedra that share corners with four equivalent GeMn6Fe6 cuboctahedra, corners with fourteen FeMn4Fe4Ge4 cuboctahedra, edges with four FeMn4Fe4Ge4 cuboctahedra, edges with six GeMn6Fe6 cuboctahedra, edges with eight MnMn4Fe4Ge4 cuboctahedra, faces with four GeMn6Fe6 cuboctahedra, faces with six FeMn4Fe4Ge4 cuboctahedra, and faces with ten MnMn4Fe4Ge4 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.69 Å) Fe–Fe bond lengths. All Fe–Ge bond lengths are 2.59 Å. In the third Fe site, Fe is bonded to four equivalent Mn, four Fe, and four Ge atoms to form distorted FeMn4Fe4Ge4 cuboctahedra that share corners with four equivalent GeMn6Fe6 cuboctahedra, corners with fourteen FeMn4Fe4Ge4 cuboctahedra, edges with four FeMn4Fe4Ge4 cuboctahedra, edges with six GeMn6Fe6 cuboctahedra, edges with eight equivalent MnMn4Fe4Ge4 cuboctahedra, faces with four GeMn6Fe6 cuboctahedra, faces with six FeMn4Fe4Ge4 cuboctahedra, and faces with ten MnMn4Fe4Ge4 cuboctahedra. All Fe–Ge bond lengths are 2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to six Mn and six Fe atoms to form GeMn6Fe6 cuboctahedra that share corners with six equivalent GeMn6Fe6 cuboctahedra, corners with twelve FeMn4Fe4Ge4 cuboctahedra, edges with six FeMn4Fe4Ge4 cuboctahedra, edges with twelve MnMn4Fe4Ge4 cuboctahedra, faces with six MnMn4Fe4Ge4 cuboctahedra, faces with six FeMn4Fe4Ge4 cuboctahedra, and faces with eight GeMn6Fe6 cuboctahedra. In the second Ge site, Ge is bonded to six Mn and six Fe atoms to form GeMn6Fe6 cuboctahedra that share corners with six equivalent GeMn6Fe6 cuboctahedra, corners with twelve MnMn4Fe4Ge4 cuboctahedra, edges with six MnMn4Fe4Ge4 cuboctahedra, edges with twelve FeMn4Fe4Ge4 cuboctahedra, faces with six MnMn4Fe4Ge4 cuboctahedra, faces with six FeMn4Fe4Ge4 cuboctahedra, and faces with eight GeMn6Fe6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg6Nb by Materials Project

NaMg6Nb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to ten Mg and two equivalent Nb atoms to form NaMg10Nb2 cuboctahedra that share corners with four equivalent MgNa2Mg10 cuboctahedra, corners with six equivalent NaMg10Nb2 cuboctahedra, edges with four equivalent NbNa2Mg10 cuboctahedra, edges with ten MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg10Nb2 cuboctahedra, faces with two equivalent NbNa2Mg10 cuboctahedra, and faces with twelve MgNa2Mg10 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.06–3.27 Å. Both Na–Nb bond lengths are 3.23 Å. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, eight Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.40 Å. Both Mg–Nb bond lengths are 3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, eight Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.40 Å. Both Mg–Nb bond lengths are 3.04 Å. In the third Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form MgNa2Mg10 cuboctahedra that share corners with four equivalent NaMg10Nb2 cuboctahedra, corners with six equivalent MgNa2Mg10 cuboctahedra, edges with two equivalent NaMg10Nb2 cuboctahedra, edges with twelve MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg10Nb2 cuboctahedra, faces with six equivalent NbNa2Mg10 cuboctahedra, and faces with eight MgNa2Mg10 cuboctahedra. There are four shorter (3.15 Å) and three longer (3.16 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with four equivalent NbNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Nb2 cuboctahedra, edges with two equivalent NbNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Nb2 cuboctahedra, edges with eight MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg10Nb2 cuboctahedra, faces with two equivalent NbNa2Mg10 cuboctahedra, and faces with eight MgNa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.21 Å. There are one shorter (3.04 Å) and one longer (3.29 Å) Mg–Nb bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with four equivalent NbNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Nb2 cuboctahedra, edges with two equivalent NbNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Nb2 cuboctahedra, edges with eight MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg10Nb2 cuboctahedra, faces with two equivalent NbNa2Mg10 cuboctahedra, and faces with eight MgNa2Mg10 cuboctahedra. Both Mg–Na bond lengths are 3.15 Å. There are a spread of Mg–Mg bond distances ranging from 3.13–3.21 Å. There are one shorter (3.04 Å) and one longer (3.29 Å) Mg–Nb bond lengths. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with four equivalent NbNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Nb2 cuboctahedra, edges with two equivalent NbNa2Mg10 cuboctahedra, edges with eight MgNa2Mg10 cuboctahedra, faces with two equivalent NbNa2Mg10 cuboctahedra, faces with six equivalent NaMg10Nb2 cuboctahedra, and faces with eight MgNa2Mg10 cuboctahedra. There are two shorter (3.17 Å) and one longer (3.20 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.20 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, eight Mg, and two equivalent Nb atoms. Both Mg–Mg bond lengths are 3.18 Å. Both Mg–Nb bond lengths are 3.04 Å. In the eighth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with four equivalent NbNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Nb2 cuboctahedra, edges with two equivalent NbNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Nb2 cuboctahedra, edges with eight MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg10Nb2 cuboctahedra, faces with two equivalent NbNa2Mg10 cuboctahedra, and faces with eight MgNa2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. There are one shorter (3.04 Å) and one longer (3.29 Å) Mg–Nb bond lengths. Nb is bonded to two equivalent Na and ten Mg atoms to form NbNa2Mg10 cuboctahedra that share corners with six equivalent NbNa2Mg10 cuboctahedra, corners with twelve MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg10Nb2 cuboctahedra, edges with six MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg10Nb2 cuboctahedra, faces with two equivalent NbNa2Mg10 cuboctahedra, and faces with twelve MgNa2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba20Ru11PtO48 by Materials Project

Ba20Ru11PtO48 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.13 Å. In the fifth 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 2.61–3.01 Å. In the sixth 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 2.61–3.01 Å. In the seventh 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 2.60–3.01 Å. In the eighth 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 2.62–3.01 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.32 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.27 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.29 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.04 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.02 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.04 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, a faceface with one PtO6 octahedra, and faces with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ba–O bond distances ranging from 2.76–3.24 Å. In the eighteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Ba–O bond distances ranging from 2.74–3.19 Å. In the nineteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent PtO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ba–O bond distances ranging from 2.76–3.18 Å. In the twentieth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Ba–O bond distances ranging from 2.74–3.19 Å. There are eleven inequivalent Ru+4.91+ sites. In the first Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.16 Å. In the second Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.92–2.11 Å. In the third Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.12 Å. In the fourth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.12 Å. In the fifth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.89–2.15 Å. In the sixth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.11 Å. In the seventh Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.12 Å. In the eighth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.12 Å. In the ninth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.01–2.05 Å. In the tenth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.02–2.04 Å. In the eleventh Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.01–2.05 Å. Pt2+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ti5PtO18 by Materials Project

Ba6Ti5PtO18 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six 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 TiO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one PtO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.90–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent PtO6 octahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–O bond distances ranging from 2.84–3.08 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 PtO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.90–2.94 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ba–O bond distances ranging from 2.80–3.06 Å. In the fifth 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, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–2.98 Å. In the sixth 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 PtO6 octahedra, and faces with five TiO6 octahedra. There are nine shorter (2.90 Å) and three longer (3.01 Å) Ba–O bond lengths. There are five inequivalent Ti4+ sites. In the first 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 PtO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are three shorter (1.90 Å) and three longer (2.11 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are three shorter (1.92 Å) and three longer (2.11 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (1.89 Å) and three longer (2.12 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (1.92 Å) and three longer (2.08 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (1.89 Å) and three longer (2.13 Å) Ti–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.01 Å) and three longer (2.09 Å) Pt–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ti4+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+, one Ti4+, and one Pt4+ atom to form a mixture of distorted face and corner-sharing OBa4TiPt octahedra. The corner-sharing octahedra tilt angles range from 6–60°.

36 MATERIALS SCIENCE↗