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DOE OSTI2020

Materials Data on Fe8O17 by Materials Project

Fe8O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.86–2.09 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.88–2.21 Å. In the fifth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. In the sixth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the seventh Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. In the eighth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the ninth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.86–2.10 Å. In the tenth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Fe–O bond distances ranging from 1.92–2.25 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Fe–O bond distances ranging from 1.86–2.00 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.90–2.09 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the fifteenth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. In the sixteenth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.93–2.14 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a water-like geometry to two Fe atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the twenty-first O site, O is bonded in a distorted trigonal pyramidal geometry to four Fe atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twenty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the twenty-ninth O site, O is bonded in a water-like geometry to two Fe atoms. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the thirty-first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the thirty-second O site, O is bonded in a single-bond geometry to one Fe atom. In the thirty-third O site, O is bonded in a single-bond geometry to one Fe atom. In the thirty-fourth O site, O is bonded in a water-like geometry to two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnV(P2O7)2 by Materials Project

Li2VMn(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first 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 2.02–2.08 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 2.00–2.12 Å. In the third 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 2.01–2.09 Å. In the fourth 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 2.00–2.06 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 1.98–2.10 Å. In the sixth 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 2.00–2.06 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.08 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.10 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. There are three 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. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the second 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 1.93–2.19 Å. In the third 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 1.95–2.17 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 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, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. 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 three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. 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 three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. 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 bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to 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. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Al12FeSi4(BO9)4 by Materials Project

Mg3FeAl12Si4(BO9)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 1.97–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 1.97–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 1.97–2.20 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.99–2.22 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra, corners with two AlO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, an edgeedge with one MgO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra, corners with two AlO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and edges with two MgO5 trigonal bipyramids. There is two shorter (1.91 Å) and four longer (1.93 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. In the fourth Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Al–O bond distances ranging from 1.81–1.94 Å. In the fifth Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–O bond distances ranging from 1.82–1.95 Å. In the sixth Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra, corners with two MgO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and edges with two AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.90–2.00 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and edges with two AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.88–2.00 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 is one shorter (1.35 Å) and two longer (1.39 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 (1.35 Å) and two longer (1.39 Å) B–O bond length. 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 (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, a cornercorner with one AlO5 trigonal bipyramid, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one AlO5 trigonal bipyramid, and corners with three MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one AlO5 trigonal bipyramid, and corners with three MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, a cornercorner with one AlO5 trigonal bipyramid, and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form corner-sharing OMgAl3 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form corner-sharing OMgAl3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form corner-sharing OMgAl3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form corner-sharing OAl3Fe trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe2+ and three Al3+ atoms. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3NbO8 by Materials Project

Ti3NbO8 is Rutile-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Nb–O bond distances ranging from 2.00–2.06 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2HO4 by Materials Project

Mn2O4H crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.11 Å. In the second Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.12 Å. In the third Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.11 Å. In the fourth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.10 Å. In the fifth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the sixth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the seventh Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.11 Å. In the eighth Mn+3.50+ site, Mn+3.50+ 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 1.94–2.07 Å. In the ninth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the tenth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.13 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.13 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.11 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ 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 1.92–2.15 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the fifteenth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.11 Å. In the sixteenth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2C2O7 by Materials Project

LiCu2C2O7 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 six O2- atoms to form LiO6 octahedra that share corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.15–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. There are four inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Cu–O bond distances ranging from 1.76–2.00 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Cu–O bond distances ranging from 1.76–2.00 Å. In the third Cu+2.50+ site, Cu+2.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Cu–O bond distances ranging from 1.76–2.00 Å. In the fourth Cu+2.50+ site, Cu+2.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Cu–O bond distances ranging from 1.76–2.00 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Cu+2.50+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Cu+2.50+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4As5O13 by Materials Project

Fe4As5O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 2.05–2.12 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–O bond distances ranging from 2.03–2.14 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.24 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. There are ten inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.84 Å. In the second As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the third As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.90 Å. In the fourth As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.97 Å. In the fifth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.87 Å. In the sixth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the seventh As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.79 Å) and one longer (1.89 Å) As–O bond length. In the eighth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.84 Å. In the ninth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.82–1.84 Å. In the tenth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one As+2.80+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Fe3+ and one As+2.80+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one As+2.80+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one As+2.80+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one As+2.80+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one As+2.80+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe3+ and one As+2.80+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one As+2.80+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two As+2.80+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two As+2.80+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As+2.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na9Sr4(BO2)20 by Materials Project

K3Na9Sr4(BO2)20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.24 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.25 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.25 Å. There are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share an edgeedge with one NaO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.66 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one NaO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.65 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one NaO6 pentagonal pyramid and an edgeedge with one BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.65 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one NaO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.66 Å. In the fifth 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 2.39–2.82 Å. In the sixth 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 2.38–2.79 Å. In the seventh 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 2.38–2.80 Å. In the eighth 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 2.39–2.79 Å. In the ninth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.35 Å) and one longer (2.54 Å) Na–O bond lengths. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.78 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.79 Å. There are twenty 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 1.33–1.42 Å. 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 1.33–1.42 Å. 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 1.33–1.42 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 1.33–1.42 Å. In the fifth 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 1.34–1.44 Å. 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 1.34–1.44 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 1.34–1.44 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 1.34–1.44 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one NaO6 pentagonal pyramid. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the thirteenth 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 fourteenth 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 1.33–1.43 Å. In the fifteenth 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 1.33–1.43 Å. In the sixteenth 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 1.33–1.43 Å. In the seventeenth 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 1.34–1.42 Å. In the eighteenth 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 1.33–1.42 Å. In the nineteenth 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 1.34–1.42 Å. In the twentieth 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 1.34–1.42 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Sr2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Sr2+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Sr2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Sr2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Sr2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Sr2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Sr2+, and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Sr2+, and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Sr2+, and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Sr2+, and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Na1+, and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Na1+, one Sr2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Na1+, one Sr2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Na1+, one Sr2+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sr2+, and one B3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sr2+, and one B3+ atom. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(BO3)2 by Materials Project

Cu3B2O6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eighteen inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.00 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.56 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.56 Å. In the seventh Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.42 Å. In the eighth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two BO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.38 Å. In the ninth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the tenth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.95 Å. In the eleventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share an edgeedge with one CuO5 square pyramid and an edgeedge with one BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.63 Å. In the twelfth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share an edgeedge with one CuO5 square pyramid and an edgeedge with one BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the thirteenth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.03 Å. In the fourteenth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.03 Å. In the fifteenth Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.37 Å. In the sixteenth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.74 Å. In the seventeenth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.02 Å. In the eighteenth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.02 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 are a spread of B–O bond distances ranging from 1.35–1.40 Å. 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 1.35–1.40 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one CuO5 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the fifth 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 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 1.36–1.40 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one CuO5 square pyramid. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid and an edgeedge with one CuO5 square pyramid. There are a spread of B–O bond distances ranging from 1.42–1.54 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 1.35–1.40 Å. In the tenth 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 1.36–1.40 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded to three Cu2+ and one B3+ atom to form distorted corner-sharing OCu3B tetrahedra. In the eighteenth O2- site, O2- is bonded to three Cu2+ and one B3+ atom to form distorted corner-sharing OCu3B tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded to three Cu2+ and one B3+ atom to form distorted corner-sharing OCu3B tetrahedra. In the thirty-sixth O2- site, O2- is bonded to three Cu2+ and one B3+ atom to form distorted corner-sharing OCu3B tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2OF3 by Materials Project

Co2OF3 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There is one shorter (1.82 Å) and one longer (2.07 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.07–2.10 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are one shorter (2.08 Å) and one longer (2.14 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.05–2.08 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There is one shorter (1.77 Å) and one longer (1.97 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.06–2.14 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The Co–O bond length is 1.78 Å. There are a spread of Co–F bond distances ranging from 2.02–2.17 Å. In the fifth Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. The Co–O bond length is 2.00 Å. There are a spread of Co–F bond distances ranging from 2.03–2.09 Å. In the sixth Co+2.50+ site, Co+2.50+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is one shorter (1.84 Å) and one longer (2.05 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.03–2.07 Å. In the seventh Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. The Co–O bond length is 1.78 Å. There are a spread of Co–F bond distances ranging from 2.00–2.18 Å. In the eighth Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The Co–O bond length is 1.98 Å. There are a spread of Co–F bond distances ranging from 2.03–2.14 Å. In the ninth Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. The Co–O bond length is 2.01 Å. There are a spread of Co–F bond distances ranging from 2.06–2.11 Å. In the tenth Co+2.50+ site, Co+2.50+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are one shorter (2.06 Å) and one longer (2.14 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.06–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+2.50+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three Co+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted T-shaped geometry to three Co+2.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to three Co+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to three Co+2.50+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co8Cu7(MoO4)12 by Materials Project

Co8Cu7(MoO4)12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Mo–O bond distances ranging from 1.79–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–60°. There is two shorter (1.79 Å) and two longer (1.85 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Mo–O bond distances ranging from 1.73–1.86 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–63°. There are a spread of Mo–O bond distances ranging from 1.73–1.85 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 2.07–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Co–O bond distances ranging from 2.05–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.04–2.16 Å. There are seven inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.60 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.60 Å. In the third Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.62 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.62 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.24 Å. In the sixth Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.11–2.26 Å. In the seventh Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.10–2.28 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu+1.14+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn8O16 by Materials Project

KMn8O16 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.94 Å) and four longer (2.96 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.93–2.97 Å. There are sixteen inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn+3.88+ site, Mn+3.88+ 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fourth Mn+3.88+ site, Mn+3.88+ 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fifth Mn+3.88+ site, Mn+3.88+ 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the sixth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the seventh Mn+3.88+ site, Mn+3.88+ 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the eighth Mn+3.88+ site, Mn+3.88+ 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the ninth Mn+3.88+ site, Mn+3.88+ 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the tenth Mn+3.88+ site, Mn+3.88+ 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 50–51°. There is three shorter (1.93 Å) and three longer (1.97 Å) Mn–O bond length. In the eleventh Mn+3.88+ site, Mn+3.88+ 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the twelfth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the thirteenth Mn+3.88+ site, Mn+3.88+ 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the fourteenth Mn+3.88+ site, Mn+3.88+ 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fifteenth Mn+3.88+ site, Mn+3.88+ 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the sixteenth Mn+3.88+ site, Mn+3.88+ 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7V4(CO3)10 by Materials Project

Li7V4(CO3)10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent VO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–76°. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO4 trigonal pyramid and edges with two equivalent LiO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.06–2.39 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 1.99–2.50 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 2.00–2.63 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra and a faceface with one VO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 1.94–2.20 Å. In the sixth 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 2.06–2.28 Å. In the seventh 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 1.90–2.29 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.99–2.60 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO5 trigonal bipyramid and corners with two equivalent LiO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 2.04–2.11 Å. In the third V5+ site, V5+ is bonded to seven O2- atoms to form distorted VO7 pentagonal bipyramids that share a faceface with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 2.03–2.32 Å. In the fourth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.88–2.37 Å. There are ten inequivalent C+3.30+ sites. In the first C+3.30+ site, C+3.30+ 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. In the second C+3.30+ site, C+3.30+ 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 third C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.34 Å. In the fourth C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the fifth C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the sixth C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the seventh C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.38 Å. In the eighth C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the ninth C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.37 Å) C–O bond length. In the tenth C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V5+, and one C+3.30+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V5+, and one C+3.30+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C+3.30+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C+3.30+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one V5+, and one C+3.30+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one C+3.30+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one V5+, and one C+3.30+ atom. In the eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one V5+, and one C+3.30+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one C+3.30+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C+3.30+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C+3.30+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C+3.30+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one C+3.30+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C+3.30+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C+3.30+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C+3.30+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V5+, and one C+3.30+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C+3.30+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one C+3.30+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one C+3.30+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C+3.30+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one C+3.30+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C+3.30+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C+3.30+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one C+3.30+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one C+3.30+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+3.30+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one C+3.30+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C+3.30+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one C+3.30+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe4(BO3)4 by Materials Project

LiFe4(BO3)4 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 in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.69 Å. In the second 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 1.91–2.19 Å. There are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.24 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.15 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.10 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.08 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.24 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.08 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.16 Å. There are eight 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 1.35–1.43 Å. 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 1.33–1.45 Å. 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 1.37–1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fifth 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 1.35–1.42 Å. 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 1.37–1.41 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 1.34–1.41 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 1.35–1.42 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.75+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.75+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.75+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeHO2 by Materials Project

FeOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Fe–O bond distances ranging from 1.91–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.16 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 1.91–2.09 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.24 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.90–2.05 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Fe–O bond distances ranging from 1.91–2.17 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Fe–O bond distances ranging from 1.91–2.48 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Fe–O bond distances ranging from 1.92–2.22 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to one Fe3+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnHO2 by Materials Project

MnOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.40 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.38 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.37 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.38 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.38 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2V6Cu4O21 by Materials Project

Mg2V6Cu4O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.06 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.06 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.06 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two CuO5 trigonal bipyramids, and corners with three MgO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and corners with three CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.79 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and corners with three CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.79 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two CuO5 trigonal bipyramids, and corners with three MgO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two MgO5 trigonal bipyramids, and corners with three CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two MgO5 trigonal bipyramids, and corners with three CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. There are eight inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.36 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.36 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.30 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.31 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.30 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.28 Å. In the seventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.34 Å. In the eighth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.34 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Fe3P8O29 by Materials Project

Li6Fe3P8O29 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.18 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are one shorter (1.90 Å) and three longer (2.12 Å) Li–O bond lengths. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.23 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.28 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.21 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. All P–O bond lengths are 1.55 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the second O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the third O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a linear geometry to one Li and one P atom. In the twelfth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the seventeenth O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one P atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one P atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗