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DOE OSTI2020

Materials Data on LiFeP2O7 by Materials Project

LiFeP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.10–2.43 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.11–2.36 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.12–2.40 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.10–2.40 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with two equivalent LiO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with two equivalent LiO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH2(CO2)2 by Materials Project

Zn(HCOO)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Zn–O bond distances ranging from 2.07–2.17 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of distorted edge and face-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of face and corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Zn–O bond distances ranging from 2.06–2.28 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.17 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.20 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.20 Å. There are twelve inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fifth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the sixth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the seventh C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the eighth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the ninth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the tenth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the eleventh C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the twelfth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one C2+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Zn2+ and one C2+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe8(BO3)8 by Materials Project

LiFe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.76 Å. There are eight inequivalent Fe+2.88+ sites. In the first Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.13 Å. In the second Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.09 Å. In the third Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.07 Å. In the fourth Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.84–2.07 Å. In the fifth Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.04 Å. In the sixth Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. In the seventh Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.10 Å. In the eighth Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.16 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.88+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.88+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.88+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.88+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.88+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.88+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.88+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.88+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.88+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.88+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Bi2P(CO4)4 by Materials Project

Na5Bi2P(CO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 85–87°. There are a spread of Na–O bond distances ranging from 2.25–2.71 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.69 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–87°. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.70 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.76 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Na–O bond distances ranging from 2.31–2.68 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.71 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Na–O bond distances ranging from 2.31–2.67 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.72 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.73 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Na–O bond distances ranging from 2.31–2.71 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.71 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. In the eighteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Na–O bond distances ranging from 2.31–2.65 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.72 Å. In the twentieth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–85°. There are a spread of Na–O bond distances ranging from 2.31–2.65 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the fifth 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 sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. 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 1.29–1.31 Å. In the tenth 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 eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourteenth 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 fifteenth 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 sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.46 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.45 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.38–2.40 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.37–2.40 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with four NaO6 octahedra. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with four NaO6 octahedra. All P–O bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one NaO6 octahedra. All P–O bond lengths are 1.57 Å. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the ninth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twenty-first

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Fe7(PO4)12 by Materials Project

Li9Fe7(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li sites. In the first Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There is one shorter (1.95 Å) and three longer (2.00 Å) Li–O bond length. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the fifth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the eighth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the ninth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 10–42°. All P–O bond lengths are 1.55 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 10–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one Li and one P atom. In the thirty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the thirty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fortieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the forty-fourth O site, O is bonded in a distorted

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 four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. There are one shorter (2.01 Å) and one longer (2.18 Å) Mn–F bond lengths. In the second Mn+3.17+ site, Mn+3.17+ 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 43–58°. There is one shorter (1.95 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.01–2.13 Å. In the third Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form distorted MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.20 Å. In the fourth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Mn–O bond distances ranging from 1.99–2.07 Å. There are one shorter (2.17 Å) and one longer (2.19 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 a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There is one shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.01–2.13 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 44–61°. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.25 Å. In the seventh Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. There are one shorter (2.10 Å) and one longer (2.11 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 44–59°. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. There are one shorter (2.01 Å) and one longer (2.06 Å) Mn–F bond lengths. In the ninth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There is two shorter (1.96 Å) and two longer (2.00 Å) Mn–O bond length. There are one shorter (2.14 Å) and one longer (2.16 Å) Mn–F bond lengths. In the tenth 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 MnO2F4 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Mn–O bond distances ranging from 1.88–1.95 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) Mn–F bond lengths. In the eleventh Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mn–O bond distances ranging from 1.86–2.01 Å. There are one shorter (2.00 Å) and one longer (2.03 Å) Mn–F bond lengths. In the twelfth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There is one shorter (1.92 Å) and two longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.01–2.16 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 3-coordinate 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 distorted trigonal planar 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 3-coordinate 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 Fe10O11F9 by Materials Project

Fe10O11F9 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Fe–O bond distances ranging from 1.96–2.04 Å. Both Fe–F bond lengths are 2.10 Å. In the second Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.17 Å. In the third Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. All Fe–O bond lengths are 1.94 Å. There are a spread of Fe–F bond distances ranging from 2.13–2.17 Å. In the fourth Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. There are a spread of Fe–F bond distances ranging from 2.14–2.17 Å. In the fifth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Fe–O bond distances ranging from 1.92–1.94 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.16 Å. In the sixth Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. There are one shorter (2.16 Å) and one longer (2.21 Å) Fe–F bond lengths. In the seventh Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.17 Å. In the eighth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There is one shorter (1.94 Å) and two longer (1.96 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.21 Å. In the ninth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.18 Å. In the tenth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. There are one shorter (2.18 Å) and one longer (2.19 Å) Fe–F bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the sixth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the seventh F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eighth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2OF3 by Materials Project

Mn2OF3 is Hydrophilite-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 one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. The Mn–O bond length is 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.16 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 edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are one shorter (2.02 Å) and one longer (2.04 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.08–2.11 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is one shorter (1.98 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.06–2.10 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. Both Mn–O bond lengths are 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.15 Å. In the fifth 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 MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There is one shorter (1.93 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.14–2.21 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. Both Mn–O bond lengths are 2.10 Å. There are two shorter (2.12 Å) and two longer (2.14 Å) Mn–F bond lengths. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–F bond distances ranging from 2.04–2.15 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. The Mn–O bond length is 2.01 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.20 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 47–59°. There are one shorter (2.11 Å) and one longer (2.16 Å) Mn–O bond lengths. There are two shorter (2.11 Å) and two longer (2.17 Å) Mn–F bond lengths. In the tenth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.17 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 3-coordinate 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 3-coordinate 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 T-shaped 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 LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.26 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.22 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 trigonal pyramids and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.20 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.98–2.07 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.07 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.26 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.03–2.23 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.33 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiO2 by Materials Project

BiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.31 Å. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.53 Å. In the third Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.31 Å. In the fourth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Bi–O bond distances ranging from 2.29–2.42 Å. In the fifth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Bi–O bond distances ranging from 2.16–2.34 Å. In the sixth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.53 Å. In the seventh Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Bi–O bond distances ranging from 2.14–2.28 Å. In the eighth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Bi–O bond distances ranging from 2.14–2.25 Å. In the ninth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Bi–O bond distances ranging from 2.16–2.24 Å. In the tenth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Bi–O bond distances ranging from 2.17–2.29 Å. In the eleventh Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Bi–O bond distances ranging from 2.29–2.35 Å. In the twelfth Bi site, Bi is bonded to six O atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Bi–O bond distances ranging from 2.29–2.54 Å. In the thirteenth Bi site, Bi is bonded to six O atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Bi–O bond distances ranging from 2.27–2.61 Å. In the fourteenth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Bi–O bond distances ranging from 2.12–2.33 Å. In the fifteenth Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.15–2.27 Å. In the sixteenth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.72 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the second O site, O is bonded in a water-like geometry to two Bi atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the sixteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the seventeenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to three Bi atoms. In the nineteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the twenty-eighth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-ninth O site, O is bonded in a distorted tetrahedral geometry to four Bi atoms. In the thirtieth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the thirty-second O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2OF3 by Materials Project

Fe2OF3 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There is one shorter (1.96 Å) and one longer (1.98 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.09 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There is one shorter (1.96 Å) and one longer (2.01 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.02–2.04 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. The Fe–O bond length is 2.08 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.25 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to two O2- and four F1- atoms to form distorted FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–59°. There is one shorter (1.83 Å) and one longer (1.99 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.99–2.23 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. The Fe–O bond length is 2.05 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.26 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There is one shorter (1.95 Å) and one longer (2.03 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.01–2.05 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–61°. The Fe–O bond length is 2.10 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.26 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of distorted corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. The Fe–O bond length is 2.05 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.33 Å. In the ninth Fe+2.50+ site, Fe+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. The Fe–O bond length is 1.96 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.21 Å. In the tenth Fe+2.50+ site, Fe+2.50+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.01–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.50+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the fifteenth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9C6N11 by Materials Project

C6N11H9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve C6N11H9 clusters. In four of the C6N11H9 clusters, there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. All C–N bond lengths are 1.35 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.36 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent C4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In eight of the C6N11H9 clusters, there are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.34 Å) and two longer (1.36 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.34 Å) and two longer (1.35 Å) C–N bond length. There are eleven inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the ninth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the tenth N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the eleventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sn2C4SO16 by Materials Project

Na4Sn2C4SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.75 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 85–89°. There are a spread of Na–O bond distances ranging from 2.29–2.65 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.86 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.79 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–89°. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.70 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.66 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–81°. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 81–88°. There are a spread of Na–O bond distances ranging from 2.29–2.77 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–84°. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. In the fourteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–88°. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–85°. There are a spread of Na–O bond distances ranging from 2.43–2.61 Å. In the sixteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 79–83°. There are a spread of Na–O bond distances ranging from 2.28–2.61 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 edges with three NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.42–2.54 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.35–2.56 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.36–2.63 Å. In the fifth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.15 Å. In the sixth Sn3+ site, Sn3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. In the seventh Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.38–2.60 Å. In the eighth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.35 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the eighth 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 1.26–1.33 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 1.27–1.32 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.35 Å) C–O bond length. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.36 Å. In the thirteenth 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 1.26–1.33 Å. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.34 Å) C–O bond length. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.34 Å) C–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with three NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. All S–O bond lengths are 1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with three NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Sn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn3+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the seventeenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, an

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5(OF4)2 by Materials Project

Fe5(OF4)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeF6 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There is one shorter (1.90 Å) and one longer (2.01 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.09 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Fe–O bond length is 2.10 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.20 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeF6 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There is one shorter (1.90 Å) and one longer (1.91 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.00–2.17 Å. In the fourth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.26 Å. In the fifth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. The Fe–O bond length is 2.09 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.19 Å. In the sixth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. The Fe–O bond length is 1.89 Å. There are a spread of Fe–F bond distances ranging from 1.99–2.09 Å. In the seventh Fe+2.40+ site, Fe+2.40+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There is one shorter (1.85 Å) and one longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.23 Å. In the eighth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.18 Å. In the ninth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.29 Å. In the tenth Fe+2.40+ site, Fe+2.40+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Fe–F bond distances ranging from 2.02–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the eleventh F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe10O11F9 by Materials Project

Fe10O11F9 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.08 Å. In the second Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–O bond distances ranging from 1.89–2.00 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.09 Å. In the third Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.13 Å. In the fourth Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.22 Å. In the fifth Fe site, Fe is bonded to two O and four F atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is one shorter (1.90 Å) and one longer (1.93 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.08 Å. In the sixth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There is two shorter (1.92 Å) and two longer (1.93 Å) Fe–O bond length. There are one shorter (2.14 Å) and one longer (2.18 Å) Fe–F bond lengths. In the seventh Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Fe–O bond distances ranging from 1.97–2.01 Å. There are one shorter (2.15 Å) and one longer (2.31 Å) Fe–F bond lengths. In the eighth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. There are one shorter (2.10 Å) and one longer (2.31 Å) Fe–F bond lengths. In the ninth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.20 Å. In the tenth Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–O bond distances ranging from 1.97–2.01 Å. There are one shorter (2.17 Å) and one longer (2.32 Å) Fe–F bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are nine inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the seventh F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the eighth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the ninth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuAl3(BO3)4 by Materials Project

EuAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.42 Å. In the second Eu3+ site, Eu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.39 Å) and four longer (2.42 Å) Eu–O bond lengths. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFeO4 by Materials Project

FeNbO4 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Cu9(B3O11)2 by Materials Project

Ti2Cu9(B3O11)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 equivalent TiO6 octahedra, edges with two TiO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Ti–O bond distances ranging from 1.86–2.23 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two TiO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. There are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.12 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.05 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share edges with three TiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.34 Å. In the fourth 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 1.95–1.99 Å. In the fifth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.94 Å) and one longer (1.98 Å) Cu–O bond length. In the sixth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.96 Å. In the seventh Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.94 Å. In the eighth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 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 1.88–2.77 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and three Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the ninth O2- site, O2- is bonded to one Ti4+ and three Cu2+ atoms to form a mixture of distorted corner and edge-sharing OTiCu3 tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Cu2+ atoms. In the fourteenth O2- site, O2- is bonded to three Ti4+ and one Cu2+ atom to form distorted OTi3Cu trigonal pyramids that share a cornercorner with one OTiCu3 tetrahedra, an edgeedge with one OTiCu3 tetrahedra, and an edgeedge with one OTi3Cu trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Cu2+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Cu2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom.

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