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DOE OSTI2020

Materials Data on Mn2SiSe4 by Materials Project

Mn2SiSe4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with eight MnSe6 octahedra, corners with four equivalent SiSe4 tetrahedra, edges with two equivalent MnSe6 octahedra, and an edgeedge with one SiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–Se bond distances ranging from 2.69–2.77 Å. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent MnSe6 octahedra, corners with two equivalent SiSe4 tetrahedra, edges with four MnSe6 octahedra, and edges with two equivalent SiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mn–Se bond distances ranging from 2.70–2.74 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with six MnSe6 octahedra and edges with three MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are one shorter (2.29 Å) and three longer (2.32 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Mn2+ and one Si4+ atom to form distorted corner-sharing SeMn3Si trigonal pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3InO3 by Materials Project

Li3InO3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four InO6 octahedra, corners with six LiO4 tetrahedra, edges with two InO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four InO6 octahedra, corners with six LiO4 tetrahedra, edges with two InO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four InO6 octahedra, corners with six LiO4 tetrahedra, edges with two InO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three InO6 octahedra, and edges with six LiO4 tetrahedra. All In–O bond lengths are 2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent InO6 octahedra, and edges with six LiO4 tetrahedra. All In–O bond lengths are 2.26 Å. In the third In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent InO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All In–O bond lengths are 2.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two In3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two In3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2NiP2O7 by Materials Project

Li2NiP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.62 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.73 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and a faceface with one NiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.59 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Li–O bond distances ranging from 1.96–2.18 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with six PO4 tetrahedra, and a faceface with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ni–O bond distances ranging from 2.06–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ni–O bond distances ranging from 2.01–2.42 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ni–O bond distances ranging from 2.02–2.40 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Ni2+, and one P5+ atom to form distorted corner-sharing OLi2NiP tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is two shorter (1.98 Å) and two longer (2.01 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Mg–O bond distances ranging from 1.99–2.02 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.09 Å) and four longer (2.10 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four FeO6 octahedra. All Mg–O bond lengths are 2.10 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.11 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four FeO6 octahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Mg–O bond lengths. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MgO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six MgO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three MgO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is three shorter (1.93 Å) and one longer (1.99 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six MgO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six MgO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three MgO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the tenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six MgO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded to one Mg2+ and three Fe3+ atoms to form distorted OMgFe3 trigonal pyramids that share corners with two OFe4 trigonal pyramids and edges with three OMgFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded to one Mg2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Fe3+ atoms. In the nineteenth O2- site, O2- is bonded to two Mg2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OMg2Fe2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the twenty-second O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with five OMg2Fe2 trigonal pyramids and edges with three OMgFe3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Fe3+ atoms to form distorted OMgFe3 trigonal pyramids that share corners with five OMg2Fe2 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Fe3+ atoms to form distorted OMgFe3 trigonal pyramids that share corners with three equivalent OMg2Fe2 trigonal pyramids and edges with three OFe4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.03 Å) and three longer (2.06 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.07 Å) Fe–O bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.04 Å) and three longer (2.06 Å) Fe–O bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (1.98 Å) and one longer (2.05 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.00 Å) and three longer (2.01 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are three shorter (2.10 Å) and three longer (2.16 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are one shorter (1.99 Å) and three longer (2.01 Å) Zn–O bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (2.01 Å) and one longer (2.02 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (2.00 Å) and one longer (2.03 Å) Zn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the ninth O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the tenth O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Li31Zr2Sb13 by Materials Project

Li31Zr2Sb13 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirty-one inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with three equivalent ZrSb4 tetrahedra, corners with thirteen LiSb4 tetrahedra, and edges with six ZrSb4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–Sb bond distances ranging from 2.85–2.97 Å. In the second Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with six LiSb6 octahedra, corners with three equivalent ZrSb4 tetrahedra, corners with thirteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.78 Å) and one longer (2.90 Å) Li–Sb bond lengths. In the third Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with nine LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with four LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are one shorter (2.80 Å) and three longer (2.86 Å) Li–Sb bond lengths. In the fourth Li1+ site, Li1+ is bonded to six Sb3- atoms to form LiSb6 octahedra that share corners with three equivalent LiSb6 octahedra, corners with three equivalent ZrSb4 tetrahedra, corners with twenty-one LiSb4 tetrahedra, edges with nine LiSb6 octahedra, and faces with eight LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–Sb bond distances ranging from 3.18–3.31 Å. In the fifth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with six equivalent LiSb6 octahedra, a cornercorner with one ZrSb4 tetrahedra, corners with fifteen LiSb4 tetrahedra, edges with three equivalent LiSb4 tetrahedra, edges with three equivalent ZrSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.84 Å) and one longer (2.85 Å) Li–Sb bond lengths. In the sixth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with six equivalent LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.78 Å) and three longer (2.85 Å) Li–Sb bond lengths. In the seventh Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with nine LiSb6 octahedra, a cornercorner with one ZrSb4 tetrahedra, corners with fifteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with four LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are three shorter (2.80 Å) and one longer (2.83 Å) Li–Sb bond lengths. In the eighth Li1+ site, Li1+ is bonded to six Sb3- atoms to form distorted LiSb6 octahedra that share corners with three equivalent LiSb6 octahedra, corners with twenty-four LiSb4 tetrahedra, edges with nine LiSb6 octahedra, and faces with eight LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–Sb bond distances ranging from 3.19–3.38 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent Sb3- atoms. All Li–Sb bond lengths are 3.14 Å. In the tenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with six LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Li–Sb bond distances ranging from 2.81–2.94 Å. In the eleventh Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are one shorter (2.82 Å) and three longer (2.92 Å) Li–Sb bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.85 Å) Li–Sb bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, and edges with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–Sb bond distances ranging from 2.77–3.02 Å. In the fourteenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.80–2.85 Å. In the fifteenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.88–2.90 Å. In the sixteenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.81–2.85 Å. In the seventeenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.88–2.90 Å. In the eighteenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.85 Å) Li–Sb bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, and edges with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–Sb bond distances ranging from 2.77–3.03 Å. In the twentieth Li1+ site, Li1+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are one shorter (2.81 Å) and three longer (2.92 Å) Li–Sb bond lengths. In the twenty-first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent Sb3- atoms. All Li–Sb bond lengths are 3.13 Å. In the twenty-second Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.81 Å) and one longer (2.92 Å) Li–Sb bond lengths. In the twenty-third Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with six equivalent LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.77 Å) and three longer (2.85 Å) Li–Sb bond lengths. In the twenty-fourth Li1+ site, Li1+ is bonded to six Sb3- atoms to form distorted LiSb6 octahedra that share corners with twenty-four LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, and faces with eight LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 3.19–3.37 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with nine LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Li–Sb bond distances ranging from 2.81–2.92 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.79 Å) and three longer (2.86 Å) Li–Sb bond lengths. In the twenty-seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent Sb3- atoms. All Li–Sb bond lengths are 3.18 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with three equivalent ZrSb4 tetrahedra, corners with thirteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Li–Sb bond distances ranging from 2.78–2.92 Å. In the twenty-ninth Li1+ site, Li1+ is bonded to six Sb3- atoms to form distorted LiSb6 octahedra that share corners with six equivalent ZrSb4 tetrahedra, corners with eighteen LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, a faceface with one ZrSb4 tetrahedra, and faces with seven LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 3.15–3.36 Å. In the thirtieth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with nine LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are one shorter (2.77 Å) and three longer (2.87 Å) Li–Sb bond lengths. In the thirty-first Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with three equivalent ZrSb4 tetrahedra, corners with thirteen LiSb4 tetrahedra, edges with three equivalent LiSb4 tetrahedra, edges with three equivalent ZrSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.80 Å) and one longer (2.87 Å) Li–Sb bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four Sb3- atoms to form ZrSb4 tetrahedra that share corners with six equivalent LiSb6 octahedra, corners with seven LiSb4 tetrahedra, corners with nine ZrSb4 tetrahedra, edges with six LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.85 Å) and three longer (2.90 Å) Zr–Sb bond lengths. In the second Zr4+ site, Zr4+ is bonded to four Sb3- atoms to form ZrSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with seven LiSb4 tetrahedra, corners with nine ZrSb4 tetrahedra, and edges with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.83 Å) and three longer (2.85 Å) Zr–Sb bond lengths. There are thirteen inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight Li1+ and three equivalent Zr4+ atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to four Li1+ and four Zr4+ atoms. In the third Sb3- site, Sb3- is bonded in a body-centered cubic geometry to ten Li1+ and one Zr4+ atom. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms. In the fifth Sb3- site, Sb3- is bonded in a distorted body-centered cubic geometry to fourteen Li1+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms. In the seventh Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the eighth Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the ninth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms. In the tenth Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the eleventh Sb3- s

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Lu3F17 by Materials Project

Sr4Lu3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.05 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–3.05 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.12 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.81 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.03 Å. There are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.29 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.19–2.31 Å. In the third Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.29 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Lu–F bond distances ranging from 2.19–2.47 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.59 Å. In the sixth Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.60 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Sr2+ atoms to form a mixture of distorted corner and face-sharing FSr6 octahedra. In the second F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. In the third F1- site, F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve FSr2Lu2 tetrahedra, edges with six FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the fourth F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr2Lu2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fifth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the sixth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the seventh F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. In the eighth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the ninth F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr2Lu2 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the thirteenth F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form distorted FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the fifteenth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr2Lu2 tetrahedra, and a faceface with one FSr6 octahedra. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Lu3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the twenty-first F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr2Lu2 tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Lu3+ atoms. In the twenty-third F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Lu3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the twenty-seventh F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form distorted FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-eighth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the twenty-ninth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr2Lu2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. In the thirtieth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the thirty-first F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr2Lu2 tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the thirty-second F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the thirty-third F1- site, F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve FSr3Lu tetrahedra, edges with six FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the thirty-fourth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr4 tetrahedra, and edges with five FSr2Lu2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Li3Fe3(PO4)4 by Materials Project

Li3Fe3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.88–2.21 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.90–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.88–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.88–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.87–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.89–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. There are nine inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.40 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.89–2.09 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.31 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.38 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.39 Å. In the sixth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.90–2.09 Å. In the seventh Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.90–2.09 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.21 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.22 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–50°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two FeO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–48°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are forty-eight in

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Sn7S16 by Materials Project

Cu4Sn7S16 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with six CuS4 trigonal pyramids and edges with six SnS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.52–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. All Cu–S bond lengths are 2.33 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are three shorter (2.26 Å) and one longer (2.71 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with six CuS4 trigonal pyramids and edges with six SnS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.53–2.58 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–S bond lengths. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Cu–S bond distances ranging from 2.26–2.71 Å. In the seventh Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with six CuS4 trigonal pyramids and edges with six SnS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.52–2.58 Å. In the eighth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. There are a spread of Cu–S bond distances ranging from 2.24–3.16 Å. In the ninth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–S bond lengths. In the tenth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 36–67°. There are three shorter (2.23 Å) and one longer (3.09 Å) Cu–S bond lengths. In the eleventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. There are a spread of Cu–S bond distances ranging from 2.24–3.16 Å. In the twelfth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. There are three shorter (2.25 Å) and one longer (3.16 Å) Cu–S bond lengths. There are fifteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are three shorter (2.56 Å) and three longer (2.65 Å) Sn–S bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.66 Å. In the fifth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.66 Å. In the sixth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the seventh Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the eighth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.65 Å. In the ninth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.66 Å. In the tenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.66 Å. In the eleventh Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.66 Å. In the twelfth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.65 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.66 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.65 Å. There are thirty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Sn4+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the twenty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirtieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirty-third S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Sn4+ atoms. In the thirty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the thirty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2O4 by Materials Project

MgAl2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.95–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four MgO6 octahedra and corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 1.94–1.97 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.07 Å. In the fifth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.93 Å) and one longer (1.96 Å) Mg–O bond length. In the sixth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.93 Å) and one longer (1.96 Å) Mg–O bond length. In the seventh Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mg–O bond distances ranging from 1.92–1.97 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.06 Å. In the ninth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mg–O bond distances ranging from 1.91–1.97 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.07 Å. In the eleventh Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mg–O bond distances ranging from 1.93–1.98 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.07 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.07 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.06 Å. There are twenty-eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with five MgO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra, edges with three MgO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, edges with two AlO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.05 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with three MgO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with five MgO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.80–1.87 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Al–O bond distances ranging from 1.83–1.90 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.05 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the seventeenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Al–O bond distances ranging from 1.83–1.91 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.05 Å. In the nineteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.05 Å. In the twentieth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the twenty-first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Al–O bond distances ranging from 1.83–1.90 Å. In the twenty-second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.05 Å. In the twenty-third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the twenty-fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Al–O bond distances ranging from 1.83–1.90 Å. In the twenty-fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the twenty-sixth Al3+ site, Al3+ is bonded to six O2- atoms to

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd10Ti12O39 by Materials Project

Nd10Ti12O39 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.74 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share an edgeedge with one NdO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.22–2.64 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.18–2.71 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.22–2.92 Å. In the fifth Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with three NdO8 hexagonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, and edges with six TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.30–2.66 Å. In the sixth Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two NdO8 hexagonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, and edges with six TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.30–2.62 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.17–2.85 Å. In the eighth Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with three NdO8 hexagonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, and edges with six TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.28–2.65 Å. In the ninth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share edges with two NdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.22–2.69 Å. In the tenth Nd3+ site, Nd3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.66 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, an edgeedge with one NdO8 hexagonal bipyramid, and edges with two NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, an edgeedge with one NdO8 hexagonal bipyramid, and an edgeedge with one NdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with two NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two NdO8 hexagonal bipyramids, and an edgeedge with one NdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and an edgeedge with one NdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with two NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, an edgeedge with one NdO8 hexagonal bipyramid, and edges with two NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and an edgeedge with one NdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Ti–O bond distances ranging from 1.87–2.20 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with two NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with four NdO8 hexagonal bipyramids, and an edgeedge with one NdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, an edgeedge with one NdO8 hexagonal bipyramid, and an edgeedge with one NdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two NdO8 hexagonal bipyramids, and edges with two equivalent NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nd3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nd3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to four Nd3+ atoms to form corner-sharing ONd4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Nd3+ atoms to form corner-sharing ONd4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded to four Nd3+ atoms to form corner-sharing ONd4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl6O10 by Materials Project

MgAl6O10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Mg–O bond distances ranging from 1.90–2.00 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There is one shorter (1.92 Å) and three longer (1.96 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is three shorter (1.93 Å) and one longer (1.99 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is one shorter (1.90 Å) and three longer (1.93 Å) Mg–O bond length. There are nineteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Al–O bond distances ranging from 1.75–1.87 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Al–O bond distances ranging from 1.75–1.92 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.13 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.03 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.89 Å) and three longer (1.96 Å) Al–O bond length. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Al–O bond distances ranging from 1.83–1.86 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.03 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the sixteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.82 Å) and three longer (1.86 Å) Al–O bond length. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.01 Å. In the nineteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.86 Å) and three longer (2.03 Å) Al–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the tenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7As6(HO6)4 by Materials Project

Mg7As6(HO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four AsO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.16–2.44 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three AsO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 2.00–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.58 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four MgO6 octahedra and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–55°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the third As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.95 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one O2- atom. The O–O bond length is 1.47 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mg2+, one As5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one H1+, and one O2- atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2O3 by Materials Project

Pu2O3 is Spinel-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Pu3+ sites. In the first Pu3+ site, Pu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Pu–O bond distances ranging from 2.29–2.41 Å. In the second Pu3+ site, Pu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Pu–O bond distances ranging from 2.30–2.40 Å. In the third Pu3+ site, Pu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (2.34 Å) and two longer (2.35 Å) Pu–O bond lengths. In the fourth Pu3+ site, Pu3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Pu–O bond lengths are 2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra. In the second O2- site, O2- is bonded to four Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra. In the third O2- site, O2- is bonded to four Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2WS4 by Materials Project

Li2WS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four equivalent LiS6 octahedra, corners with two equivalent WS4 tetrahedra, edges with four LiS6 octahedra, and edges with two equivalent WS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Li–S bond distances ranging from 2.65–2.75 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight LiS6 octahedra, corners with four equivalent WS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one WS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Li–S bond distances ranging from 2.61–2.81 Å. W6+ is bonded to four S2- atoms to form WS4 tetrahedra that share corners with six LiS6 octahedra and edges with three LiS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of W–S bond distances ranging from 2.20–2.22 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one W6+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one W6+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr9In7S24 by Materials Project

Cr9In7S24 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.49 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.51 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.51 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.49 Å. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.49 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.50 Å. In the ninth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.51 Å. There are seven inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four InS6 octahedra and corners with eight CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are two shorter (2.50 Å) and two longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four InS6 octahedra and corners with eight CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are two shorter (2.50 Å) and two longer (2.51 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.73 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra and corners with eleven CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.73 Å. In the sixth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra and corners with eleven CrS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of In–S bond distances ranging from 2.48–2.52 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.56–2.68 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr3+ and one In3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the fifth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, corners with two equivalent SCr3In trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the seventh S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted corner-sharing SCr3In trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Cr3+ and two In3+ atoms. In the tenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr3In tetrahedra. In the eleventh S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with two SCr3In tetrahedra, corners with three SCr2In2 trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the thirteenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, corners with two equivalent SCr3In trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the fifteenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr2In2 tetrahedra. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one In3+ atom. In the seventeenth S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with two SCr3In tetrahedra, corners with three SCr3In trigonal pyramids, edges with two SCr2In2 tetrahedra, and an edgeedge with one SCr2In2 trigonal pyramid. In the eighteenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, edges with two SCr3In tetrahedra, and an edgeedge with one SCr2In2 trigonal pyramid. In the nineteenth S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In trigonal pyramids that share corners with eight SCr3In tetrahedra and corners with two SCr2In2 trigonal pyramids. In the twentieth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, edges with two SCr3In tetrahedra, and an edgeedge with one SCr2In2 trigonal pyramid. In the twenty-first S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SCr2In2 trigonal pyramids. In the twenty-second S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr2In2 tetrahedra. In the twenty-third S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with two SCr3In tetrahedra, corners with three SCr3In trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the twenty-fourth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr2In2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li27As10 by Materials Project

Li27As10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with six LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Li–As bond distances ranging from 2.60–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As+2.70- atoms. There are a spread of Li–As bond distances ranging from 2.86–3.14 Å. In the third Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Li–As bond distances ranging from 2.59–2.69 Å. In the fourth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with five LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.85–3.12 Å. In the fifth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with nine LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and a faceface with one LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Li–As bond distances ranging from 2.69–2.71 Å. In the sixth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with six LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Li–As bond distances ranging from 2.58–2.72 Å. In the seventh Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Li–As bond distances ranging from 2.59–2.69 Å. In the eighth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Li–As bond distances ranging from 2.69–2.71 Å. In the ninth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Li–As bond distances ranging from 2.64–2.71 Å. In the tenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Li–As bond distances ranging from 2.60–2.70 Å. In the eleventh Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with seven LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.91–3.12 Å. In the twelfth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Li–As bond distances ranging from 2.59–2.69 Å. In the thirteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with nine LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and a faceface with one LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Li–As bond distances ranging from 2.68–2.72 Å. In the fourteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Li–As bond distances ranging from 2.57–2.73 Å. In the fifteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Li–As bond distances ranging from 2.58–2.67 Å. In the sixteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Li–As bond distances ranging from 2.61–2.74 Å. In the seventeenth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with seven LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.98–3.09 Å. In the eighteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are one shorter (2.66 Å) and three longer (2.71 Å) Li–As bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Li–As bond distances ranging from 2.62–2.70 Å. In the twentieth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with six LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.92–3.12 Å. In the twenty-first Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with five LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Li–As bond distances ranging from 2.58–2.73 Å. In the twenty-second Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Li–As bond distances ranging from 2.59–2.75 Å. In the twenty-third Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are two shorter (2.60 Å) and two longer (2.67 Å) Li–As bond lengths. In the twenty-fourth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with two equivalent LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with eight LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Li–As bond distances ranging from 2.84–3.10 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form LiAs6 octahedra that share corners with six LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with five LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.97–3.10 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Li–As bond distances ranging from 2.60–2.73 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with five LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Li–As bond distances ranging from 2.59–2.74 Å. There are ten inequivalent As+2.70- sites. In the first As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the second As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the third As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the fourth As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the fifth As+2.70- site, As+2.70- is bonded in a 9-coordinate geometry to thirteen Li1+ atoms. In the sixth As+2.70- site, As+2.70- is bonded in a distorted body-centered cubic geometry to twelve Li1+ atoms. In the seventh As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the eighth As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to thirteen Li1+ atoms. In the ninth As+2.70- site, As+2.70- is bonded in a distorted body-centered cubic geometry to twelve Li1+ atoms. In the tenth As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La6TiCu3O16 by Materials Project

Sr2La6TiCu3O16 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.91 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.83 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.80 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.79 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (1.92 Å) and two longer (2.08 Å) Ti–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.93 Å) and two longer (2.41 Å) Cu–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded to three equivalent Sr2+, two La3+, and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OSr3La2Ti octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with three OSr3La2Ti octahedra, an edgeedge with one OLa4Cu2 octahedra, and faces with three equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the seventh O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with three OSr3La2Ti octahedra, an edgeedge with one OLa4Cu2 octahedra, and faces with three equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗