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DOE OSTI2020

Materials Data on Li2FeP2O7 by Materials Project

Li2FeP2O7 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.43 Å. In the second 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 1.96–2.71 Å. In the third 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 2.01–2.46 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. In the fifth 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 1.93–2.13 Å. In the sixth 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 FeO6 octahedra, and a faceface with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.34 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.77 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six PO4 tetrahedra, and a faceface with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Fe–O bond distances ranging from 2.08–2.21 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.53 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.08–2.25 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 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 66°. There are a spread of Fe–O bond distances ranging from 2.07–2.49 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 FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–54°. 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 two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 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 44–47°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. 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 PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 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 octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnP2O7 by Materials Project

Li2MnP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.66 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 1.92–2.15 Å. In the third 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 2.09–2.30 Å. In the fourth 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 1.95–2.38 Å. In the fifth 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 2.04–2.26 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 2.01–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.23 Å. In the eighth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.18–2.26 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.60 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.30 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 a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 42°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–60°. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. 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 a cornercorner with one MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of P–O bond distances ranging from 1.52–1.61 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 Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, 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 Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP tetrahedra that share corners with two equivalent OLiMn2P tetrahedra and a cornercorner with one OLi3P trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form distorted corner-sharing OLiMn2P tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ 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 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate 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 Mn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4(BO3)4 by Materials Project

Li3Mn4(BO3)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 four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the eighth 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 1.93–2.21 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. There are twelve inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.12–2.31 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.06 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.30 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.34 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.26 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.29 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.39 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.42 Å. In the ninth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.18 Å. In the tenth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.21 Å. In the eleventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.12 Å. In the twelfth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with two OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirty-second O2- site, O2- is bonded in a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Co9O13 by Materials Project

Ca2Co9O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.12–2.70 Å. There are five inequivalent Co+2.44+ sites. In the first Co+2.44+ site, Co+2.44+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 1.88–2.32 Å. In the second Co+2.44+ site, Co+2.44+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.99–2.33 Å. In the third Co+2.44+ site, Co+2.44+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.74–2.33 Å. In the fourth Co+2.44+ site, Co+2.44+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.94–2.07 Å. In the fifth Co+2.44+ site, Co+2.44+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.89–2.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Co+2.44+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Co+2.44+ atoms. In the third O2- site, O2- is bonded to five Co+2.44+ atoms to form distorted edge-sharing OCo5 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Co+2.44+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Co+2.44+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Ca2+ and five Co+2.44+ atoms. In the seventh O2- site, O2- is bonded to six Co+2.44+ atoms to form a mixture of distorted edge and corner-sharing OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8S3 by Materials Project

Ti8S3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent S atoms. Both Ti–S bond lengths are 2.49 Å. In the second Ti site, Ti is bonded in a linear geometry to two S atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Ti–S bond lengths. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ti–S bond distances ranging from 2.45–2.53 Å. In the fourth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are two shorter (2.52 Å) and two longer (2.53 Å) Ti–S bond lengths. In the fifth Ti site, Ti is bonded in a 4-coordinate geometry to five S atoms. There are a spread of Ti–S bond distances ranging from 2.52–2.99 Å. In the sixth Ti site, Ti is bonded in an L-shaped geometry to two S atoms. There are one shorter (2.54 Å) and one longer (2.60 Å) Ti–S bond lengths. In the seventh Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.49–2.60 Å. In the eighth Ti site, Ti is bonded in an L-shaped geometry to two S atoms. There are one shorter (2.53 Å) and one longer (2.60 Å) Ti–S bond lengths. In the ninth Ti site, Ti is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) Ti–S bond lengths. In the tenth Ti site, Ti is bonded in a linear geometry to two S atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Ti–S bond lengths. In the eleventh Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.50 Å) and two longer (2.52 Å) Ti–S bond lengths. In the twelfth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.48 Å) and two longer (2.51 Å) Ti–S bond lengths. In the thirteenth Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ti–S bond distances ranging from 2.43–2.54 Å. In the fourteenth Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.45 Å) and one longer (2.53 Å) Ti–S bond lengths. In the fifteenth Ti site, Ti is bonded in a distorted single-bond geometry to one S atom. The Ti–S bond length is 2.57 Å. In the sixteenth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are two shorter (2.52 Å) and two longer (2.53 Å) Ti–S bond lengths. In the seventeenth Ti site, Ti is bonded in a 4-coordinate geometry to five S atoms. There are a spread of Ti–S bond distances ranging from 2.53–2.99 Å. In the eighteenth Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ti–S bond distances ranging from 2.43–2.54 Å. In the nineteenth Ti site, Ti is bonded in a distorted single-bond geometry to one S atom. The Ti–S bond length is 2.56 Å. In the twentieth Ti site, Ti is bonded in a distorted single-bond geometry to one S atom. The Ti–S bond length is 2.56 Å. In the twenty-first Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.45 Å) and two longer (2.52 Å) Ti–S bond lengths. In the twenty-second Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.44 Å) and one longer (2.55 Å) Ti–S bond lengths. In the twenty-third Ti site, Ti is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Ti–S bond lengths. In the twenty-fourth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.48–2.59 Å. In the twenty-fifth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.47–2.49 Å. In the twenty-sixth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent S atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Ti–S bond lengths. In the twenty-seventh Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.50 Å) and two longer (2.52 Å) Ti–S bond lengths. In the twenty-eighth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.49 Å) and two longer (2.53 Å) Ti–S bond lengths. In the twenty-ninth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.48–2.52 Å. In the thirtieth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.49–2.53 Å. In the thirty-first Ti site, Ti is bonded in a distorted single-bond geometry to one S atom. The Ti–S bond length is 2.58 Å. In the thirty-second Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.47–2.50 Å. There are twelve inequivalent S sites. In the first S site, S is bonded to seven Ti atoms to form distorted edge-sharing STi7 pentagonal bipyramids. In the second S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the third S site, S is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth S site, S is bonded to seven Ti atoms to form distorted edge-sharing STi7 pentagonal bipyramids. In the fifth S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the sixth S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the seventh S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the eighth S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the ninth S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the tenth S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the eleventh S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the twelfth S site, S is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnNi5(BO5)2 by Materials Project

MnNi5(BO5)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four NiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. There are five inequivalent Ni+2.40+ sites. In the first Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ni–O bond distances ranging from 1.99–2.13 Å. In the second Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Ni–O bond distances ranging from 1.95–2.14 Å. In the third Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the fourth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent NiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the fifth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Ni–O bond distances ranging from 1.97–2.12 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.40+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+, two equivalent Ni+2.40+, and one B3+ atom. In the third O2- site, O2- is bonded to five Ni+2.40+ atoms to form ONi5 square pyramids that share corners with two equivalent OMn2Ni3 square pyramids, corners with three ONi4 tetrahedra, edges with three ONi5 square pyramids, and an edgeedge with one ONi4 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mn2+ and three Ni+2.40+ atoms to form OMn2Ni3 square pyramids that share corners with two equivalent ONi5 square pyramids, corners with three ONi4 tetrahedra, edges with three ONi5 square pyramids, and an edgeedge with one OMn2Ni2 tetrahedra. In the fifth O2- site, O2- is bonded to four Ni+2.40+ atoms to form distorted ONi4 tetrahedra that share corners with three ONi5 square pyramids, corners with three ONi4 tetrahedra, and an edgeedge with one ONi5 square pyramid. In the sixth O2- site, O2- is bonded to two equivalent Mn2+ and two Ni+2.40+ atoms to form distorted OMn2Ni2 tetrahedra that share corners with three ONi5 square pyramids, corners with three ONi4 tetrahedra, and an edgeedge with one OMn2Ni3 square pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.40+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+, two equivalent Ni+2.40+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.40+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.40+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Bi(PO3)5 by Materials Project

Li2Bi(PO3)5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Li–O bond lengths are 2.22 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.23 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.60 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu6Sb6S17 by Materials Project

Eu6Sb6S14(S3) crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share a cornercorner with one SbS5 square pyramid and edges with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 3.00–3.12 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share a cornercorner with one SbS5 square pyramid and edges with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.96–3.25 Å. In the third Eu+2.67+ site, Eu+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.98–3.26 Å. In the fourth Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 3.03–3.41 Å. In the fifth Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 3.00–3.23 Å. In the sixth Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 3.01–3.22 Å. There are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.98 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.13 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.13 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two EuS7 pentagonal bipyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.12 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.28 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.55 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Eu+2.67+ and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Eu+2.67+ and two S2- atoms. The S–S bond length is 2.12 Å. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Eu+2.67+ and one S2- atom. In the fourth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with four SEu4Sb trigonal bipyramids, edges with three SEu4Sb trigonal bipyramids, and edges with two SEu2Sb2 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Eu+2.67+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Eu+2.67+ and three Sb3+ atoms. In the seventh S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with two equivalent SEu4Sb trigonal bipyramids, corners with two SEu2Sb2 trigonal pyramids, and edges with four SEu4Sb trigonal bipyramids. In the eighth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with four SEu4Sb trigonal bipyramids, corners with two SEu2Sb2 trigonal pyramids, and edges with three SEu4Sb trigonal bipyramids. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Eu+2.67+ and four Sb3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to one Eu+2.67+ and two Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Eu+2.67+ and one Sb3+ atom. In the twelfth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with four SEu4Sb trigonal bipyramids, edges with two SEu4Sb trigonal bipyramids, and edges with two SEu2Sb2 trigonal pyramids. In the thirteenth S2- site, S2- is bonded to two Eu+2.67+ and two Sb3+ atoms to form SEu2Sb2 trigonal pyramids that share corners with two SEu4Sb trigonal bipyramids, corners with two equivalent SEu2Sb2 trigonal pyramids, and edges with three SEu4Sb trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to two Eu+2.67+ and two Sb3+ atoms to form distorted SEu2Sb2 trigonal pyramids that share corners with two SEu4Sb trigonal bipyramids, corners with two equivalent SEu2Sb2 trigonal pyramids, and edges with three SEu4Sb trigonal bipyramids. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Eu+2.67+ and two Sb3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Eu+2.67+ and one Sb3+ atom. In the seventeenth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with two equivalent SEu4Sb trigonal bipyramids, edges with four SEu4Sb trigonal bipyramids, and edges with two SEu2Sb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cu4(BO3)4 by Materials Project

Li5Cu4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.87–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the third 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 1.90–2.09 Å. In the fourth 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 1.84–2.10 Å. In the fifth 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 1.81–2.18 Å. There are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.10–2.19 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share edges with two LiO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.14 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.39 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.32 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Cu+1.75+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.75+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Cu+1.75+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share a cornercorner with one OLiCu2B tetrahedra and a cornercorner with one OLi3CuB trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Cu+1.75+, and one B3+ atom. In the fifth O2- site, O2- is bonded to three Li1+, one Cu+1.75+, and one B3+ atom to form distorted corner-sharing OLi3CuB trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu+1.75+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu+1.75+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu+1.75+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.75+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.75+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Cu+1.75+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share a cornercorner with one OLiCu2B tetrahedra and corners with three equivalent OLi3CuB trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu+1.75+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn9(PbO5)4 by Materials Project

Pb4Mn9O20 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Mn+3.56+ sites. In the first Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the second Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the third Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. In the fourth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fifth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the sixth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mn–O bond distances ranging from 1.93–2.16 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.32 Å) and two longer (2.34 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.45 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mn+3.56+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.56+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.56+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.56+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.56+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.56+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.56+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Mn+3.56+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.56+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.56+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3SeBrN2 by Materials Project

Nd3N2SeBr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to one N3-, three equivalent Se2-, and two equivalent Br1- atoms to form distorted edge-sharing NdSe3Br2N octahedra. The Nd–N bond length is 2.19 Å. There are two shorter (2.93 Å) and one longer (3.29 Å) Nd–Se bond lengths. Both Nd–Br bond lengths are 3.11 Å. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Nd–N bond distances ranging from 2.34–2.59 Å. In the third Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to three N3- and one Se2- atom. There are one shorter (2.23 Å) and two longer (2.37 Å) Nd–N bond lengths. The Nd–Se bond length is 3.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing NNd4 tetrahedra. In the second N3- site, N3- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing NNd4 trigonal pyramids. Se2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ni2P2(CO7)2 by Materials Project

Na5Ni2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.76 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with two equivalent PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.33–2.78 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.68 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.98 Å. In the fifth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.34–2.80 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NaO7 pentagonal bipyramids, corners with four PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.19 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.04–2.18 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and edges with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with three NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–52°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2GeTe5 by Materials Project

Tl2GeTe5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight Te+0.80- atoms. There are four shorter (3.46 Å) and four longer (3.65 Å) Tl–Te bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are four shorter (3.61 Å) and four longer (3.93 Å) Tl–Te bond lengths. Ge2+ is bonded to four Te+0.80- atoms to form edge-sharing GeTe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.69 Å) Ge–Te bond lengths. There are four inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to four equivalent Tl1+ and two equivalent Te+0.80- atoms. Both Te–Te bond lengths are 2.96 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted rectangular see-saw-like geometry to four Te+0.80- atoms. Both Te–Te bond lengths are 3.14 Å. In the fourth Te+0.80- site, Te+0.80- is bonded in a 1-coordinate geometry to four Tl1+, one Ge2+, and one Te+0.80- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr7C3Br10 by Materials Project

Pr7C3Br10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C+3.67- and five Br1- atoms to form PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with three PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.61 Å) and one longer (2.62 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.97–3.21 Å. In the second Pr3+ site, Pr3+ is bonded to four C+3.67- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with four PrCBr5 octahedra, edges with two equivalent PrC2Br5 pentagonal bipyramids, faces with two equivalent PrC4Br4 hexagonal bipyramids, and a faceface with one PrC2Br5 pentagonal bipyramid. There are a spread of Pr–C bond distances ranging from 2.70–2.74 Å. There are a spread of Pr–Br bond distances ranging from 3.10–3.20 Å. In the third Pr3+ site, Pr3+ is bonded to four C+3.67- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrCBr5 octahedra, a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with four PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, faces with two equivalent PrC4Br4 hexagonal bipyramids, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 6°. There are a spread of Pr–C bond distances ranging from 2.67–2.72 Å. There are a spread of Pr–Br bond distances ranging from 3.12–3.19 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.67- and five Br1- atoms to form distorted PrCBr5 octahedra that share a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with four PrC4Br4 hexagonal bipyramids, and edges with three PrCBr5 octahedra. The Pr–C bond length is 2.30 Å. There are a spread of Pr–Br bond distances ranging from 2.99–3.31 Å. In the fifth Pr3+ site, Pr3+ is bonded to one C+3.67- and five Br1- atoms to form PrCBr5 octahedra that share edges with two PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with four PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 3.00–3.19 Å. In the sixth Pr3+ site, Pr3+ is bonded to two C+3.67- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are one shorter (2.61 Å) and one longer (2.62 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.97–3.20 Å. In the seventh Pr3+ site, Pr3+ is bonded to one C+3.67- and five Br1- atoms to form PrCBr5 octahedra that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.31 Å. There are a spread of Pr–Br bond distances ranging from 2.93–3.25 Å. There are three inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. The C–C bond length is 1.40 Å. In the second C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. The C–C bond length is 1.40 Å. In the third C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(FeO2)3 by Materials Project

Ti(FeO2)3 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.80–2.29 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.79–2.21 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. There are twelve inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five TiO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Fe–O bond distances ranging from 1.86–2.01 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four TiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Fe–O bond distances ranging from 1.86–1.99 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four TiO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Fe–O bond distances ranging from 1.93–2.13 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four TiO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.24 Å. In the eighth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two TiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the ninth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the tenth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.18 Å. In the eleventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. In the twelfth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Fe+2.67+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti4+ and two Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ti4+ and two Fe+2.67+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Fe+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Fe+2.67+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Fe+2.67+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Fe+2.67+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Fe+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ti4+ and one Fe+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Ti4+ and three Fe+2.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe+2.67+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti4+ and two Fe+2.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe+2.67+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Fe+2.67+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe+2.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Fe+2.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2PO4 by Materials Project

LiCu2PO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.19 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.34 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.20 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.09–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form corner-sharing OLi2CuP tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb9(Fe3S10)2 by Materials Project

Yb9(Fe3S10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Yb+2.44+ sites. In the first Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, a cornercorner with one FeS5 square pyramid, edges with two equivalent FeS6 octahedra, and edges with three YbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Yb–S bond distances ranging from 2.72–2.85 Å. In the second Yb+2.44+ site, Yb+2.44+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.63–3.02 Å. In the third Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with three YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.77–3.10 Å. In the fourth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with six YbS6 octahedra, edges with two equivalent FeS6 octahedra, edges with four YbS6 octahedra, and a faceface with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.63–3.00 Å. In the fifth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.95 Å. In the sixth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with five YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.87 Å. In the seventh Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.65–2.91 Å. In the eighth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with six YbS6 octahedra, edges with two equivalent FeS6 octahedra, edges with four YbS6 octahedra, and a faceface with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.64–2.99 Å. In the ninth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–2.91 Å. In the tenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.89 Å. In the eleventh Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.65–2.90 Å. In the twelfth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with six YbS6 octahedra, edges with two equivalent FeS6 octahedra, edges with three YbS6 octahedra, an edgeedge with one FeS5 square pyramid, and a faceface with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–30°. There are a spread of Yb–S bond distances ranging from 2.70–2.99 Å. In the thirteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.91 Å. In the fourteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–2.91 Å. In the fifteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Yb–S bond distances ranging from 2.65–2.95 Å. In the sixteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, edges with five YbS6 octahedra, and an edgeedge with one FeS5 square pyramid. There are a spread of Yb–S bond distances ranging from 2.75–2.88 Å. In the seventeenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, a cornercorner with one FeS5 square pyramid, a cornercorner with one FeS4 tetrahedra, edges with two YbS6 octahedra, edges with two FeS6 octahedra, and an edgeedge with one FeS5 square pyramid. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Yb–S bond distances ranging from 2.73–2.85 Å. In the eighteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share edges with two equivalent FeS6 octahedra, edges with four YbS6 octahedra, and an edgeedge with one FeS5 square pyramid. There are a spread of Yb–S bond distances ranging from 2.77–3.04 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.19–2.34 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one FeS5 square pyramid and edges with six YbS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.36–2.47 Å. In the third Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with five YbS6 octahedra and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.75 Å. In the fourth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with seven YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Fe–S bond distances ranging from 2.18–2.27 Å. In the fifth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with eight YbS6 octahedra and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.79 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with eight YbS6 octahedra and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.78 Å. In the seventh Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with nine YbS6 octahedra, a faceface with one YbS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Fe–S bond distances ranging from 2.17–2.31 Å. In the eighth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with nine YbS6 octahedra, a faceface with one YbS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Fe–S bond distances ranging from 2.17–2.32 Å. In the ninth Fe3+ site, Fe3+ is bonded to five S2- atoms to form distorted FeS5 square pyramids that share a cornercorner with one FeS6 octahedra, corners with two YbS6 octahedra, a cornercorner with one FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 66–81°. There are a spread of Fe–S bond distances ranging from 2.25–2.56 Å. In the tenth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with seven YbS6 octahedra, an edgeedge with one FeS5 square pyramid, and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.73 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with eight YbS6 octahedra, a cornercorner with one FeS5 square pyramid, a faceface with one YbS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Fe–S bond distances ranging from 2.18–2.40 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.26–2.42 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Yb+2.44+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Yb+2.44+ and one Fe3+ atom. In the ninth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.44+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two Yb+2.44+ and two Fe3+ atoms. In the thirteenth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the fourteenth S2- site, S2- is bonded to four Yb+2.44+ and one Fe3+ atom to form distorted edge-sharing SYb4Fe square pyramids. In the fifteenth S2- site, S2- is bonded to three Yb+2.44+ and two Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share a cornercorner with one SYb3Fe2 square pyramid and an edgeedge with one SYb4Fe square pyramid. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Yb+2.44+ and one Fe3+ atom. In the seventeenth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.44+ atoms. In the twentieth S2- site, S2- is bonded to three Yb+2.44+ and two Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share a cornercorner with one SYb3Fe2 square pyramid, edges with two equivalent SYb4Fe square pyramids, and a faceface with one SYb3F

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn12O5F19 by Materials Project

Mn12O5F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.42+ sites. In the first Mn+2.42+ site, Mn+2.42+ is bonded to one O2- and six F1- atoms to form a mixture of distorted edge and corner-sharing MnOF6 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–52°. The Mn–O bond length is 2.22 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.34 Å. In the second Mn+2.42+ site, Mn+2.42+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with four MnO2F4 octahedra, corners with two equivalent MnOF6 pentagonal bipyramids, and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There is one shorter (1.94 Å) and one longer (2.05 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.21 Å. In the third Mn+2.42+ site, Mn+2.42+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.26 Å. In the fourth Mn+2.42+ site, Mn+2.42+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.43 Å. In the fifth Mn+2.42+ site, Mn+2.42+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.09 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.26 Å. In the sixth Mn+2.42+ site, Mn+2.42+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing MnO2F4 octahedra. There is one shorter (1.90 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.96–2.36 Å. In the seventh Mn+2.42+ site, Mn+2.42+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with four MnO2F4 octahedra, corners with two equivalent MnOF6 pentagonal bipyramids, and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Mn–O bond length is 1.93 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.11 Å. In the eighth Mn+2.42+ site, Mn+2.42+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Mn–O bond length is 2.14 Å. There are a spread of Mn–F bond distances ranging from 2.16–2.51 Å. In the ninth Mn+2.42+ site, Mn+2.42+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.86 Å) and one longer (1.92 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.99–2.51 Å. In the tenth Mn+2.42+ site, Mn+2.42+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.09 Å. There are a spread of Mn–F bond distances ranging from 2.18–2.27 Å. In the eleventh Mn+2.42+ site, Mn+2.42+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with four MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is one shorter (1.91 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.25 Å. In the twelfth Mn+2.42+ site, Mn+2.42+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.14 Å) and one longer (2.16 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.13–2.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to four Mn+2.42+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.42+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Mn+2.42+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.42+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to two Mn+2.42+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.42+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.42+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Mn+2.42+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to four Mn+2.42+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms.

36 MATERIALS SCIENCE↗