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DOE OSTI2020

Materials Data on Li3Sn2(PO4)3 by Materials Project

Li3Sn2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.60 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.91–2.49 Å. In the third Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both Li–O bond lengths are 1.88 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.91–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 1.94–2.50 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.21–2.61 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Li–O bond distances ranging from 1.94–2.53 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.91–2.50 Å. In the ninth Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.91–2.46 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 1.94–2.51 Å. In the twelfth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.76 Å. There are eight inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. In the second Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.63 Å. In the third Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.63 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.05–2.16 Å. In the fifth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.05–2.16 Å. In the sixth Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.64 Å. In the seventh Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.63 Å. In the eighth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.05–2.16 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with two LiO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with two LiO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Sn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuCO3 by Materials Project

CuCO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.36 Å. In the second 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 1.88–2.44 Å. In the third 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 1.90–2.49 Å. In the fourth 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 1.88–2.40 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.27 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.32 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 1.90–2.46 Å. In the eighth Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.22 Å. In the ninth 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 1.90–2.45 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the fourth 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 fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the seventh 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 eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Tm11O24 by Materials Project

Tm11Y5O24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two YO6 octahedra, corners with four TmO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two YO6 octahedra, corners with four TmO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the fourth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four TmO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.31 Å. In the fifth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four TmO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the sixth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the seventh Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four TmO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six TmO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five TmO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.29 Å) and three longer (2.30 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four TmO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.25–2.35 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five TmO6 octahedra, and edges with six TmO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.29 Å) and four longer (2.30 Å) Y–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids. In the second O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OY2Tm2 trigonal pyramids. In the third O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OYTm3 trigonal pyramids and edges with four OY2Tm2 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids. In the sixth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share corners with twelve OY2Tm2 trigonal pyramids and edges with four OYTm3 trigonal pyramids. In the seventh O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share corners with twelve OY2Tm2 trigonal pyramids and edges with four OYTm3 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OY2Tm2 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share corners with twelve OYTm3 trigonal pyramids and edges with four OY2Tm2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2OF2 by Materials Project

Cu2OF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to two O2- and three F1- atoms to form distorted CuO2F3 trigonal bipyramids that share corners with four CuO3F3 octahedra, an edgeedge with one CuO2F4 octahedra, and an edgeedge with one CuO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 41–62°. There is one shorter (1.94 Å) and one longer (1.96 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.35 Å. In the second Cu2+ site, Cu2+ is bonded to three O2- and three F1- atoms to form distorted CuO3F3 octahedra that share corners with two CuO2F4 octahedra, a cornercorner with one CuO2F3 trigonal bipyramid, and an edgeedge with one CuO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Cu–O bond distances ranging from 1.91–2.20 Å. There are a spread of Cu–F bond distances ranging from 2.03–2.49 Å. In the third Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form CuO2F4 octahedra that share a cornercorner with one CuO2F3 trigonal bipyramid, edges with two CuO2F4 octahedra, and an edgeedge with one CuO2F4 pentagonal pyramid. There is one shorter (1.99 Å) and one longer (2.00 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.11–2.18 Å. In the fourth Cu2+ site, Cu2+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share a cornercorner with one CuO2F4 octahedra, a cornercorner with one CuO2F4 pentagonal pyramid, a cornercorner with one CuO2F3 trigonal bipyramid, and an edgeedge with one CuO2F4 octahedra. The corner-sharing octahedral tilt angles are 43°. The Cu–O bond length is 1.91 Å. There are a spread of Cu–F bond distances ranging from 2.08–2.26 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.99 Å. There are a spread of Cu–F bond distances ranging from 2.10–2.51 Å. In the sixth Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form distorted CuO2F4 pentagonal pyramids that share corners with two CuOF5 octahedra, edges with four CuO3F3 octahedra, and an edgeedge with one CuO2F3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–54°. There is one shorter (1.97 Å) and one longer (2.00 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.09–2.24 Å. In the seventh Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with three CuO3F3 octahedra, a cornercorner with one CuO2F3 trigonal bipyramid, edges with two CuO2F4 octahedra, and an edgeedge with one CuO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 43–64°. There is one shorter (1.96 Å) and one longer (1.99 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.36 Å. In the eighth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.45 Å. There are a spread of Cu–F bond distances ranging from 1.91–2.18 Å. In the ninth Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.88 Å) and one longer (2.01 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.01–2.38 Å. In the tenth Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with three CuO3F3 octahedra, edges with two CuO2F4 octahedra, and an edgeedge with one CuO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–64°. There is one shorter (1.94 Å) and one longer (2.01 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.44 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.92 Å. There are a spread of Cu–F bond distances ranging from 1.95–2.45 Å. In the twelfth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.95 Å) and one longer (1.97 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.95–2.36 Å. In the thirteenth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.96–2.62 Å. In the fourteenth Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form CuO2F4 octahedra that share a cornercorner with one CuO2F4 octahedra, a cornercorner with one CuO2F4 pentagonal pyramid, an edgeedge with one CuO2F4 octahedra, and an edgeedge with one CuO2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There is one shorter (1.92 Å) and one longer (1.99 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.00–2.26 Å. In the fifteenth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.90 Å. There are a spread of Cu–F bond distances ranging from 1.95–2.51 Å. In the sixteenth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.90 Å) and one longer (2.56 Å) Cu–O bond lengths. There are a spread of Cu–F bond distances ranging from 2.01–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form OCu4 tetrahedra that share corners with four OCu4 tetrahedra, corners with two FCu4 trigonal pyramids, and an edgeedge with one FCu4 trigonal pyramid. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Cu2+ atoms. In the third O2- site, O2- is bonded to four Cu2+ atoms to form distorted OCu4 tetrahedra that share a cornercorner with one OCu4 tetrahedra, corners with three FCu4 trigonal pyramids, an edgeedge with one OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Cu2+ atoms to form OCu4 tetrahedra that share a cornercorner with one OCu4 tetrahedra, corners with two FCu4 trigonal pyramids, an edgeedge with one OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid. In the fifth O2- site, O2- is bonded to four Cu2+ atoms to form distorted OCu4 tetrahedra that share a cornercorner with one OCu4 tetrahedra, corners with two FCu4 trigonal pyramids, an edgeedge with one OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid. In the sixth O2- site, O2- is bonded to four Cu2+ atoms to form distorted OCu4 tetrahedra that share a cornercorner with one OCu4 tetrahedra, corners with two FCu4 trigonal pyramids, and an edgeedge with one FCu4 trigonal pyramid. In the seventh O2- site, O2- is bonded to four Cu2+ atoms to form distorted OCu4 tetrahedra that share corners with two OCu4 tetrahedra, corners with two FCu4 trigonal pyramids, an edgeedge with one OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Cu2+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the fourth F1- site, F1- is bonded to four Cu2+ atoms to form distorted FCu4 trigonal pyramids that share corners with two OCu4 tetrahedra, a cornercorner with one FCu4 trigonal pyramid, edges with three OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the eighth F1- site, F1- is bonded to four Cu2+ atoms to form distorted FCu4 trigonal pyramids that share corners with four OCu4 tetrahedra, corners with three FCu4 trigonal pyramids, and an edgeedge with one OCu4 tetrahedra. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the fourteenth F1- site, F1- is bonded to four Cu2+ atoms to form distorted FCu4 trigonal pyramids that share corners with five OCu4 tetrahedra, a cornercorner with one FCu4 trigonal pyramid, an edgeedge with one OCu4 tetrahedra, and edges with two FCu4 trigonal pyramids. In the fifteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the sixteenth F1- site, F1- is bonded to four Cu2+ atoms to form distorted FCu4 trigonal pyramids that share corners with two OCu4 tetrahedra, a cornercorner with one FCu4 trigonal pyramid, an edgeedge with one OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2NiP2O7 by Materials Project

Li2NiP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.29 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, an edgeedge with one NiO6 octahedra, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, an edgeedge with one NiO6 octahedra, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.37 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–1.96 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.24 Å. In the eighth 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 1.92–2.27 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.07–2.20 Å. In the second Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one NiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the third Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one NiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.07–2.19 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and corners with two NiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and corners with two NiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and corners with two NiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and corners with two NiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Ni2+, and one P5+ atom to form distorted corner-sharing OLi2NiP tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+, one Ni2+, and one P5+ atom to form distorted corner-sharing OLi2NiP tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Ni2+, and one P5+ atom to form distorted corner-sharing OLi2NiP tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni2+, 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 distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded to two Li1+, one Ni2+, and one P5+ atom to form distorted corner-sharing OLi2NiP tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn6O12 by Materials Project

MgMn6O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with eight MnO6 octahedra, edges with two MnO6 octahedra, and faces with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mg–O bond distances ranging from 1.99–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with eight MnO6 octahedra, edges with two MnO6 octahedra, and faces with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mg–O bond distances ranging from 1.99–2.20 Å. There are twelve inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight MnO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.92–2.53 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight MnO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.91–2.48 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight MnO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.91–2.50 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight MnO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.92–2.55 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of distorted corner and edge-sharing OMgMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of distorted corner and edge-sharing OMgMn3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mn+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mn+3.67+ atoms. In the seventeenth O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the nineteenth O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O7F5 by Materials Project

Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. There are two shorter (2.09 Å) and one longer (2.17 Å) Mn–F bond lengths. In the second Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There is two shorter (1.95 Å) and one longer (2.04 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.14–2.23 Å. In the third Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There is one shorter (1.95 Å) and two longer (1.98 Å) Mn–O bond length. There are two shorter (2.10 Å) and one longer (2.12 Å) Mn–F bond lengths. In the fourth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Mn–O bond distances ranging from 1.92–2.09 Å. There are one shorter (2.08 Å) and one longer (2.26 Å) Mn–F bond lengths. In the fifth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO5F octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.08 Å. In the sixth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mn–O bond distances ranging from 1.87–1.93 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.13 Å. In the seventh Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are one shorter (2.02 Å) and one longer (2.07 Å) Mn–F bond lengths. In the eighth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. There are one shorter (2.09 Å) and one longer (2.19 Å) Mn–F bond lengths. In the ninth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Mn–O bond distances ranging from 1.87–1.93 Å. There are a spread of Mn–F bond distances ranging from 2.00–2.09 Å. In the tenth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. There are one shorter (2.12 Å) and one longer (2.20 Å) Mn–F bond lengths. In the eleventh Mn+3.17+ site, Mn+3.17+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. The Mn–F bond length is 2.13 Å. In the twelfth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There is one shorter (1.91 Å) and two longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.11 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr24Fe16O53 by Materials Project

Sr24Fe16O53 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.83 Å. In the third Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.77 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.79 Å. In the fifth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the sixth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.80 Å. In the seventh Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.77 Å. In the eighth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. In the ninth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are eight shorter (2.69 Å) and two longer (2.79 Å) Sr–O bond lengths. In the tenth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.82 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with three FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the third Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.91–1.93 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with three FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the fifth Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There is four shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with seven OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the second O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of corner and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with seven OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the sixth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the seventh O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the eighth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the ninth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–54°. In the tenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the eleventh O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the twelfth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the thirteenth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the fourteenth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 13–53°. In the fifteenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Co4OF8 by Materials Project

Li2Co4OF8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with nine CoO2F4 octahedra and edges with three CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. The Li–O bond length is 2.44 Å. There are a spread of Li–F bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.96–2.48 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with five CoOF5 octahedra and edges with three CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 1.88–2.34 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.96 Å. There are a spread of Li–F bond distances ranging from 1.87–2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.95 Å. There are a spread of Li–F bond distances ranging from 1.92–2.56 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with nine CoO2F4 octahedra and edges with three CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.93–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with seven CoOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Li–F bond distances ranging from 1.93–2.26 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with nine CoF6 octahedra, edges with two equivalent CoF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Li–F bond distances ranging from 1.94–2.39 Å. There are sixteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with three LiOF5 octahedra, corners with three CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, and a faceface with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are one shorter (2.00 Å) and one longer (2.22 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.06–2.22 Å. In the second Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with four CoO2F4 octahedra, edges with two equivalent CoOF5 octahedra, edges with three LiOF5 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–59°. The Co–O bond length is 2.07 Å. There are a spread of Co–F bond distances ranging from 2.01–2.28 Å. In the third Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 1.88 Å. There are a spread of Co–F bond distances ranging from 2.00–2.60 Å. In the fourth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with three CoOF5 octahedra, corners with four LiOF5 octahedra, and edges with three CoF6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Co–F bond distances ranging from 1.99–2.22 Å. In the fifth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three LiOF5 octahedra, corners with three CoO2F4 octahedra, edges with three CoF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. The Co–O bond length is 2.03 Å. There are a spread of Co–F bond distances ranging from 1.98–2.27 Å. In the sixth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three CoOF5 octahedra, corners with five LiOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. The Co–O bond length is 2.06 Å. There are a spread of Co–F bond distances ranging from 1.98–2.25 Å. In the seventh Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, edges with three LiOF5 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Co–F bond distances ranging from 2.00–2.19 Å. In the eighth Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with three LiOF5 octahedra, corners with four CoF6 octahedra, edges with two equivalent LiF6 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Co–F bond distances ranging from 2.00–2.22 Å. In the ninth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with four CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, edges with three LiOF5 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. The Co–O bond length is 2.03 Å. There are a spread of Co–F bond distances ranging from 2.01–2.37 Å. In the tenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three LiOF5 octahedra, corners with four CoOF5 octahedra, edges with two equivalent CoO2F4 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. The Co–O bond length is 2.02 Å. There are a spread of Co–F bond distances ranging from 2.01–2.25 Å. In the eleventh Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share a cornercorner with one CoOF5 octahedra, corners with five LiOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Co–F bond distances ranging from 1.97–2.20 Å. In the twelfth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with three LiOF5 octahedra, corners with three CoOF5 octahedra, an edgeedge with one CoOF5 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Co–F bond distances ranging from 1.97–2.17 Å. In the thirteenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with two equivalent CoOF5 octahedra, corners with four LiOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. The Co–O bond length is 2.06 Å. There are a spread of Co–F bond distances ranging from 2.01–2.19 Å. In the fourteenth Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with three LiOF5 octahedra, corners with three CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, and a faceface with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are one shorter (1.97 Å) and one longer (2.15 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.03–2.32 Å. In the fifteenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share a cornercorner with one LiF6 octahedra, corners with three CoF6 octahedra, edges with two equivalent CoF6 octahedra, and edges with three LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. The Co–O bond length is 1.89 Å. There are a spread of Co–F bond distances ranging from 2.05–2.40 Å. In the sixteenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 1.86 Å. There are a spread of Co–F bond distances ranging from 2.02–2.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one FLiCo4 trigonal bipyramid, corners with two FLi2Co2 trigonal pyramids, an edgeedge with one OLiCo4 trigonal bipyramid, and an edgeedge with one FLi2Co2 trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+ and four Co2+ atoms to form distorted OLiCo4 trigonal bipyramids that share corners with two FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 trigonal pyramid, and edges with three FLi2Co2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and four Co2+ atoms to form distorted OLiCo4 trigonal bipyramids that share corners with two FLiCo3 trigonal pyramids and edges with two FLi2Co2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Co2+ atoms to form distorted OLi2Co2 tetrahedra that share a cornercorner with one FLi2Co2 tetrahedra, corners with five FLi2Co2 trigonal pyramids, an edgeedge with one FLi2Co2 tetrahedra, edges with two FLiCo4 trigonal bipyramids, and an edgeedge with one FLi2Co2 trigonal pyramid. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share a cornercorner with one OLi2Co2 tetrahedra, corners with two equivalent FLi2Co2 tetrahedra, corners with three FLiCo3 trigonal pyramids, an edgeedge with one FLiCo4 trigonal bipyramid, and edges with two FLi2Co2 trigonal pyramids. In the second F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share a cornercorner with one OLi2Co2 tetrahedra, corners with three FLi2Co2 trigonal pyramids, an edgeedge with one FLiCo4 trigonal bipyramid, and edges with three FLiCo3 trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Co2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co2+ atoms. In the sixth F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share corners with three FLi2Co2 trigonal pyramids, edges with two OLiCo4 trigonal bipyramids, and an edgeedge with one FLi2Co2 trigonal pyramid. In the seventh F1- site, F1- is bonded to one Li1+ and four Co2+ atoms to form distorted FLiCo4 trigonal bipyramids that share a cornercorner with one FLi2Co2 tetrahedra, corners with three FLi2Co2 trigonal pyramids, an edgeedge with one OLi2Co2 tetrahedra, an edgeedge with one FLi2Co2 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the eighth F1- site, F1- is bonded to one Li1+ and four Co2+ atoms to form distorted FLiCo4 trigonal bipyramids that share a cornercorner with one FLi2Co2 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, corners with two FLi2Co2 trigonal pyramids, an edgeedge with one OLi2Co2 tetrahedra, and edges with three FLiCo3 trigonal pyramids. In the ninth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one OLiCo4 trigonal bipyramid, corners with four FLi2Co2 trigonal pyramids, an

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Li3Ti8(AsO5)8 by Materials Project

K5Li3Ti8(AsO5)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.30 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.37 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.39 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.37 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.00 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.36 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.35 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.35 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.77–2.22 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.86–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Ti–O bond distances ranging from 1.83–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ti–O bond distances ranging from 1.77–2.25 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Ti–O bond distances ranging from 1.75–2.26 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Ti–O bond distances ranging from 1.81–2.07 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Ti–O bond distances ranging from 1.82–2.05 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Ti–O bond distances ranging from 1.76–2.23 Å. There are eight inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the seventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the eighth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ti4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Ti4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ti4+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ti4+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ti4+, and one As5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ti4+, and one As5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one As5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one As5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ti4+, and one As5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ti4+, and one As5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ti4+, and one As5+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5U5O19 by Materials Project

Sr5U5O19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.66 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sr–O bond distances ranging from 2.51–2.65 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.90 Å. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.65 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.64 Å. There are five inequivalent U+5.60+ sites. In the first U+5.60+ site, U+5.60+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.36 Å. In the second U+5.60+ site, U+5.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.98–2.41 Å. In the third U+5.60+ site, U+5.60+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.42 Å. In the fourth U+5.60+ site, U+5.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.58 Å. In the fifth U+5.60+ site, U+5.60+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of U–O bond distances ranging from 2.05–2.20 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSr3U tetrahedra, corners with three equivalent OSrU3 trigonal pyramids, and edges with five OSr3U tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U+5.60+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with fourteen OSr3U tetrahedra and edges with six OSrU3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two equivalent U+5.60+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the sixth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the seventh O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSrU3 tetrahedra, edges with three OSr3U tetrahedra, and edges with two equivalent OSrU3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.60+ atoms. In the ninth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the tenth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 tetrahedra that share corners with thirteen OSrU3 tetrahedra, corners with two equivalent OSrU3 trigonal pyramids, and edges with six OSr3U tetrahedra. In the eleventh O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 tetrahedra that share corners with ten OSr3U tetrahedra and edges with six OSrU3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 tetrahedra that share corners with sixteen OSrU3 tetrahedra and edges with six OSr3U tetrahedra. In the thirteenth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 trigonal pyramids that share corners with seven OSrU3 tetrahedra, corners with two equivalent OSrU3 trigonal pyramids, and edges with four OSr3U tetrahedra. In the fourteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fifteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixteenth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 tetrahedra that share corners with twelve OSrU3 tetrahedra, corners with two equivalent OSrU3 trigonal pyramids, edges with five OSr3U tetrahedra, and an edgeedge with one OSrU3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the eighteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with seven OSr3U tetrahedra, an edgeedge with one OSr3U tetrahedra, and an edgeedge with one OSrU3 trigonal pyramid. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U+5.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi11O20 by Materials Project

MgTi11O20 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of Mg–O bond distances ranging from 2.02–2.18 Å. There are seven inequivalent Ti+3.45+ sites. In the first Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.16 Å. In the second Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of Ti–O bond distances ranging from 1.94–2.16 Å. In the third Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.21 Å. In the fourth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.20 Å. In the fifth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of Ti–O bond distances ranging from 1.94–2.16 Å. In the sixth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the seventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of Ti–O bond distances ranging from 1.95–2.15 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the second O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Mg2+ and three Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti+3.45+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti+3.45+ atoms to form distorted OTi4 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Mg2+ and three Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdErO3 by Materials Project

ErGdO3 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with three ErO6 octahedra, corners with three GdO6 octahedra, an edgeedge with one ErO6 octahedra, and edges with five GdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Er–O bond distances ranging from 2.24–2.35 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five GdO6 octahedra, edges with three ErO6 octahedra, and edges with three GdO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Er–O bond distances ranging from 2.24–2.35 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent GdO6 octahedra, and edges with four ErO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are four shorter (2.25 Å) and two longer (2.35 Å) Er–O bond lengths. In the fourth Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four ErO6 octahedra, edges with two equivalent ErO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Er–O bond distances ranging from 2.25–2.33 Å. In the fifth Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with three ErO6 octahedra, corners with three GdO6 octahedra, edges with three ErO6 octahedra, and edges with three GdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Er–O bond distances ranging from 2.23–2.35 Å. There are five inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with two GdO6 octahedra, corners with four ErO6 octahedra, edges with two GdO6 octahedra, and edges with four ErO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Gd–O bond distances ranging from 2.32–2.34 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with three ErO6 octahedra, corners with three GdO6 octahedra, edges with three ErO6 octahedra, and edges with three GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Gd–O bond distances ranging from 2.27–2.39 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent GdO6 octahedra, and edges with four ErO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are four shorter (2.29 Å) and two longer (2.40 Å) Gd–O bond lengths. In the fourth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four ErO6 octahedra, edges with two equivalent ErO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. In the fifth Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with two GdO6 octahedra, corners with four ErO6 octahedra, edges with two GdO6 octahedra, and edges with four ErO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Gd–O bond distances ranging from 2.32–2.34 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Er3+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd3Er trigonal pyramids. In the second O2- site, O2- is bonded to three Er3+ and one Gd3+ atom to form distorted OGdEr3 trigonal pyramids that share a cornercorner with one OGd3Er tetrahedra, corners with eleven OGd3Er trigonal pyramids, and edges with four OGd2Er2 trigonal pyramids. In the third O2- site, O2- is bonded to two Er3+ and two Gd3+ atoms to form distorted OGd2Er2 trigonal pyramids that share corners with two equivalent OGd3Er tetrahedra, corners with ten OGd2Er2 trigonal pyramids, and edges with four OGd3Er trigonal pyramids. In the fourth O2- site, O2- is bonded to two Er3+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Er2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Er3+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd3Er tetrahedra. In the sixth O2- site, O2- is bonded to two Er3+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Er2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Er3+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd3Er trigonal pyramids. In the eighth O2- site, O2- is bonded to two Er3+ and two Gd3+ atoms to form distorted OGd2Er2 trigonal pyramids that share corners with twelve OGd3Er trigonal pyramids, edges with two equivalent OGd3Er tetrahedra, and edges with two OGd2Er2 trigonal pyramids. In the ninth O2- site, O2- is bonded to three Er3+ and one Gd3+ atom to form distorted OGdEr3 trigonal pyramids that share a cornercorner with one OGd3Er tetrahedra, corners with eleven OGd3Er trigonal pyramids, and edges with four OGd2Er2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Er3+ and two Gd3+ atoms to form distorted OGd2Er2 trigonal pyramids that share corners with two equivalent OGd3Er tetrahedra, corners with ten OGd2Er2 trigonal pyramids, and edges with four OGd3Er trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Er3+ and two Gd3+ atoms to form distorted OGd2Er2 trigonal pyramids that share corners with two equivalent OGd3Er tetrahedra, corners with ten OGd2Er2 trigonal pyramids, and edges with four OGd2Er2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Er3+ and one Gd3+ atom to form distorted OGdEr3 trigonal pyramids that share a cornercorner with one OGd3Er tetrahedra, corners with eleven OGd3Er trigonal pyramids, and edges with four OGd2Er2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi24Br10O31 by Materials Project

Bi24O31Br10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.15 Å. There are a spread of Bi–Br bond distances ranging from 3.47–3.51 Å. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.17 Å. There are a spread of Bi–Br bond distances ranging from 3.45–3.66 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.43 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.10 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.49–3.53 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.18–2.41 Å. The Bi–Br bond length is 3.59 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.80 Å. There are one shorter (3.33 Å) and one longer (3.58 Å) Bi–Br bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.89 Å. There are one shorter (3.33 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the ninth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. There are a spread of Bi–Br bond distances ranging from 3.48–3.68 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.41 Å. There are a spread of Bi–Br bond distances ranging from 3.52–3.65 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.30–3.41 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.37–3.48 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. There are one shorter (3.39 Å) and one longer (3.40 Å) Bi–Br bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. There are a spread of Bi–Br bond distances ranging from 3.39–3.64 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.37 Å. There are a spread of Bi–Br bond distances ranging from 3.51–3.62 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.39 Å. There are a spread of Bi–Br bond distances ranging from 3.43–3.59 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.73 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.20–2.81 Å. The Bi–Br bond length is 3.55 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.16–2.49 Å. The Bi–Br bond length is 3.68 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.34 Å. There are a spread of Bi–Br bond distances ranging from 3.42–3.55 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–3.08 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.64 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.07–3.38 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and four Br1- atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.17–3.56 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.65 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ and one Br1- atom. The O–Br bond length is 3.61 Å. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.41 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.52 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Bi3+ and one Br1- atom to form a mixture of distorted edge and corner-sharing OBi4Br tetrahedra. The O–Br bond length is 3.68 Å. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.58 Å. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to six Bi3+ and one O2- atom. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to six Bi3+ and one O2- atom. In the third Br1- site, Br1- is bonded in a 8-coordinate geometry to five Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Bi3+ and three O2- atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the sixth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the seventh Br1- site, Br1- is bonded in a 8-coordinate geometry to three Bi3+ atoms. In the eighth Br1- site, Br1- is bonded in a 9-coordinate geometry to eight Bi3+ and one O2- atom. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the tenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTmO3 by Materials Project

TmYO3 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.23–2.32 Å. In the fourth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four TmO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.23–2.31 Å. In the fifth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four TmO6 octahedra, edges with two YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are four shorter (2.29 Å) and two longer (2.30 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.25–2.35 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four TmO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.34 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four TmO6 octahedra, edges with two YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are four shorter (2.29 Å) and two longer (2.30 Å) Y–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the second O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the third O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with two equivalent OY3Tm tetrahedra, corners with ten OY2Tm2 trigonal pyramids, and edges with four OY3Tm trigonal pyramids. In the fourth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm tetrahedra that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids and edges with four OY2Tm2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2Tm2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids, edges with two equivalent OY3Tm tetrahedra, and edges with two OY2Tm2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the ninth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with two equivalent OY3Tm tetrahedra, corners with ten OY2Tm2 trigonal pyramids, and edges with four OY3Tm trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with two equivalent OY3Tm tetrahedra, corners with ten OY2Tm2 trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2OF3 by Materials Project

Mn2OF3 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnF6 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are one shorter (2.01 Å) and one longer (2.04 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.10–2.14 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are one shorter (2.03 Å) and one longer (2.04 Å) Mn–O bond lengths. There are two shorter (2.06 Å) and two longer (2.15 Å) Mn–F bond lengths. In the third Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are one shorter (2.07 Å) and one longer (2.09 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.09–2.16 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnF6 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Mn–O bond lengths are 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.16 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There is one shorter (1.95 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. Both Mn–O bond lengths are 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.13 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–F bond distances ranging from 2.02–2.14 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. The Mn–O bond length is 1.94 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.13 Å. In the ninth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There is one shorter (1.98 Å) and one longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.10–2.12 Å. In the tenth Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Mn–F bond distances ranging from 2.04–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+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 Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Mn8O29 by Materials Project

Sr16Mn8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one MnO5 square pyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with four MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.45–2.67 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 2.48–2.90 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 2.49–2.78 Å. In the fifth 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 2.50–2.71 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.88 Å. In the seventh 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 2.52–2.77 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. In the ninth 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 2.50–2.89 Å. In the tenth 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 2.50–2.79 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.85 Å. In the twelfth 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 2.50–2.78 Å. In the thirteenth 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 2.49–2.77 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the fifteenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one MnO5 square pyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with four MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.67 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.87 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra and corners with two MnO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra and corners with two MnO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three MnO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three MnO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with six OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the second O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. In the third O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with ten OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr5Mn octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–57°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra and edges with seven OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–64°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with twelve OSr5Mn octahedra, an edgeedge with one OSr4Mn2 octahedra, and faces with four OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 43–64°. In the tenth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.25+ atom. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with eleven OSr5Mn octahedra and faces with five OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with twelve OSr5Mn octahedra, an edgeedge with one OSr4Mn2 octahedra, and faces with four OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the twentieth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with nine OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–56°. In the twenty-first O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with eleven OSr5Mn octahedra, edges with two OSr4Mn2 octahedra, and faces with four OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 43–59°. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the twenty-fourth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with nine OSr4Mn2 octahedra and edges with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 5–63°. In the twenty-fifth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the twenty-sixth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the twenty-seventh O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the twenty-eighth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11(CoO4)2 by Materials Project

Li11(CoO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are three shorter (2.06 Å) and one longer (2.07 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.88–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.04–2.08 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.11 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.87–2.03 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.88–2.04 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.18 Å. In the twenty-first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There is two shorter (1.89 Å) and two longer (2.02 Å) Li–O bond length. In the twenty-second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.11 Å) Li–O bond lengths. There are four inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with fourteen LiO4 tetrahedra and edges with four LiO4 trigonal pyramids. There is two shorter (1.89 Å) and two longer (1.91 Å) Co–O bond length. In the second Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with fourteen LiO4 tetrahedra and edges with four LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are two shorter (1.97 Å) and two longer (2.04 Å) Co–O bond lengths. In the fourth Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are two shorter (1.96 Å) and two longer (2.04 Å) Co–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ and one Co+2.50+ atom to form distorted OLi6Co pentagonal bipyramids that share corners with two OLi5Co octahedra, a cornercorner with one OLi6Co pentagonal bipyramid, edges with two OLi5Co octahedra, edges with five OLi6Co pentagonal bipyramids, and edges with two OLi5Co pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–60°. In the second O2- site, O2- is bonded to five Li1+ and one Co+2.50+ atom to form distorted OLi5Co octahedra that share corners with two OLi5Co octahedra, corners with two OLi6Co pentagonal bipyramids, corners with two OLi5Co pentagonal pyramids, edges with four OLi6Co pentagonal bipyramids, and edges with two OLi5Co pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–69°. In the third O2- site, O2- is bonded to six Li1+ and one Co+2.50+ atom to form distorted OLi6Co pentagonal bipyramids that share a cornercorner with one OLi6Co pentagonal bipyramid, corners with two OLi5Co pentagonal pyramids, edges with two OLi5Co octahedra, edges with five OLi6Co pentagonal bipyramids, and edges with two OLi5Co pentagonal pyramids. In the fourth O2- site, O2- is bonded to six Li1+ and one Co+2.50+ atom to form distorted OLi6Co pentagonal bipyramids that share a cornercorner with one OLi6Co pentagonal bipyramid, corners with two OLi5Co pentagonal pyramids, edges with two OLi5Co octahedra, edges with five OLi6Co pentagonal bipyramids, and edges with two OLi5Co pentagonal pyramids. In the fifth O2- site, O2- is bonded to five Li1+ and one Co+2.50+ atom to form distorted OLi5Co pentagonal pyramids that share corners with two OLi5Co octahedra, corners with two OLi6Co pentagonal bipyramids, edges with two OLi5Co octahedra, edges with four OLi6Co pentagonal bipyramids, and an edgeedge with one OLi5Co pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. In the sixth O2- site, O2- is bonded to five Li1+ and one Co+2.50+ atom to form distorted OLi5Co pentagonal pyramids that share corners with two OLi5Co octahedra, corners with two OLi6Co pentagonal bipyramids, edges with two OLi5Co octahedra, edges with four OLi6Co pentagonal bipyramids, and an edgeedge with one OLi5Co pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. In the seventh O2- site, O2- is bonded to six Li1+ and one Co+2.50+ atom to form distorted OLi6Co pentagonal bipyramids that share corners with two OLi5Co octahedra, a cornercorner with one OLi6Co pentagonal bipyramid, edges with two OLi5Co octahedra, edges with five OLi6Co pentagonal bipyramids, and edges with two OLi5Co pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–59°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co+2.50+ atom to form distorted OLi5Co octahedra that share corners with two OLi5Co octahedra, corners with two OLi6Co pentagonal bipyramids, corners with two OLi5Co pentagonal pyramids, edges with four OLi6Co pentagonal bipyramids, a

36 MATERIALS SCIENCE↗