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DOE OSTI2020

Materials Data on Li4Co5Sb3O16 by Materials Project

Li4Co5Sb3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 SbO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.77–2.12 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–1.95 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five SbO6 octahedra and corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. There are four inequivalent Co+2.60+ sites. In the first Co+2.60+ site, Co+2.60+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Co–O bond distances ranging from 2.04–2.33 Å. In the second Co+2.60+ site, Co+2.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 2.05–2.13 Å. In the third Co+2.60+ site, Co+2.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–O bond distances ranging from 2.09–2.30 Å. In the fourth Co+2.60+ site, Co+2.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Co–O bond distances ranging from 1.92–1.99 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, and edges with five CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Sb–O bond distances ranging from 2.02–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+2.60+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Co+2.60+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co+2.60+, and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Co+2.60+, and two equivalent Sb5+ atoms to form distorted OLiCoSb2 trigonal pyramids that share corners with four equivalent OLiCo2Sb tetrahedra and a cornercorner with one OLiCo3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Co+2.60+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLiCo2Sb tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Co+2.60+, and one Sb5+ atom to form distorted OLiCo2Sb tetrahedra that share a cornercorner with one OLiCo2Sb tetrahedra, corners with three OLiCo3 trigonal pyramids, and an edgeedge with one OLiCo2Sb tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co+2.60+, and two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Co+2.60+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with four OLiCo3 tetrahedra, a cornercorner with one OLiCoSb2 trigonal pyramid, and an edgeedge with one OLiCo2Sb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+2.60+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Co+2.60+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+2.60+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded to one Li1+ and three Co+2.60+ atoms to form distorted OLiCo3 tetrahedra that share corners with two equivalent OLiCo2Sb tetrahedra and corners with two equivalent OLiCo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Na5Ni2As(CO4)4 by Materials Project

Na5Ni2As(CO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–89°. There are a spread of Na–O bond distances ranging from 2.38–2.56 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–89°. There are a spread of Na–O bond distances ranging from 2.38–2.54 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–85°. There are a spread of Na–O bond distances ranging from 2.44–2.51 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six NaO6 octahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share edges with five NaO6 octahedra. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one As5+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted edge-sharing ONa3As trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr2C4SO16 by Materials Project

Li4Cr2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–81°. There are a spread of Li–O bond distances ranging from 2.15–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–81°. There are a spread of Li–O bond distances ranging from 2.12–2.46 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with four LiO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with four LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on BaLaI5 by Materials Project

BaLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.58–3.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–4.13 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of La–I bond distances ranging from 3.11–3.28 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of La–I bond distances ranging from 3.11–3.29 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one La3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9V12Cr7O48 by Materials Project

Li9V12Cr7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.99–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 60–70°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.36 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two CrO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–67°. There are a spread of V–O bond distances ranging from 1.73–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–64°. There are a spread of V–O bond distances ranging from 1.65–1.85 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of V–O bond distances ranging from 1.65–1.87 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and a cornercorner with one CrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and a cornercorner with one CrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of V–O bond distances ranging from 1.67–1.80 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–64°. There is three shorter (1.74 Å) and one longer (1.85 Å) V–O bond length. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CrO6 octahedra and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and corners with two equivalent CrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.71–1.79 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and corners with two equivalent CrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–66°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. There are seven inequivalent Cr+3.86+ sites. In the first Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form distorted CrO6 pentagonal pyramids that share corners with two LiO6 octahedra and corners with six VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Cr–O bond distances ranging from 2.00–2.08 Å. In the second Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Cr–O bond distances ranging from 1.86–1.98 Å. In the third Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.86–1.98 Å. In the fourth Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.01 Å. In the fifth Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cr–O bond distances ranging from 1.86–2.10 Å. In the sixth Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cr–O bond distances ranging from 1.83–2.11 Å. In the seventh Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cr–O bond distances ranging from 1.87–1.98 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one V5+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one V5+ atom. I

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr6O11 by Materials Project

LiCr6O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Li–O bond distances ranging from 2.58–2.92 Å. In the second Li1+ site, Li1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Li–O bond distances ranging from 2.58–2.92 Å. There are twelve inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There is four shorter (1.96 Å) and two longer (2.03 Å) Cr–O bond length. In the second Cr+3.50+ site, Cr+3.50+ is bonded to five O2- atoms to form corner-sharing CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–57°. There is three shorter (1.82 Å) and two longer (2.10 Å) Cr–O bond length. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent CrO5 trigonal bipyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.06 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent CrO5 trigonal bipyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the fifth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent CrO5 trigonal bipyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.06 Å. In the sixth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent CrO5 trigonal bipyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the seventh Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Cr–O bond distances ranging from 1.89–2.02 Å. In the eighth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.88–2.02 Å. In the ninth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–O bond distances ranging from 1.88–2.02 Å. In the tenth Cr+3.50+ site, Cr+3.50+ is bonded to five O2- atoms to form corner-sharing CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Cr–O bond distances ranging from 1.82–2.11 Å. In the eleventh Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is four shorter (1.96 Å) and two longer (2.03 Å) Cr–O bond length. In the twelfth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–O bond distances ranging from 1.88–2.02 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(OF2)2 by Materials Project

Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are one shorter (2.03 Å) and one longer (2.06 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.13–2.21 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. Both Fe–O bond lengths are 1.88 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.12 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. Both Fe–O bond lengths are 1.92 Å. There are two shorter (1.99 Å) and two longer (2.18 Å) Fe–F bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There is one shorter (1.89 Å) and one longer (1.90 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.07–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sn–N bond distances ranging from 2.11–2.23 Å. There are one shorter (2.15 Å) and one longer (2.34 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.15–2.19 Å. There are one shorter (2.23 Å) and one longer (2.25 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sn–N bond distances ranging from 2.09–2.19 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Sn–N bond distances ranging from 2.18–2.24 Å. There are one shorter (2.13 Å) and one longer (2.30 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.11–2.19 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.27 Å. In the sixth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–N bond distances ranging from 2.11–2.22 Å. There are one shorter (2.32 Å) and one longer (2.36 Å) Sn–O bond lengths. In the seventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Sn–N bond distances ranging from 2.14–2.21 Å. There are one shorter (2.23 Å) and one longer (2.36 Å) Sn–O bond lengths. In the eighth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Sn–N bond distances ranging from 2.16–2.20 Å. There are one shorter (2.21 Å) and one longer (2.28 Å) Sn–O bond lengths. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.25 Å) and one longer (2.29 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sn–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.16 Å) and one longer (2.32 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Sn–N bond distances ranging from 2.09–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.26 Å. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.24 Å. The Sn–O bond length is 2.37 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Sn–N bond distances ranging from 2.16–2.21 Å. There are one shorter (2.14 Å) and one longer (2.32 Å) Sn–O bond lengths. In the fourteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Sn–N bond distances ranging from 2.12–2.24 Å. The Sn–O bond length is 2.37 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are two shorter (2.17 Å) and one longer (2.19 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.11–2.27 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Sn–N bond distances ranging from 2.11–2.24 Å. The Sn–O bond length is 2.42 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with five NSn4 trigonal pyramids, and edges with four OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with four OSn4 trigonal pyramids, corners with five NSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with six OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with two OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with two OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with six OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with five NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with four OSn4 trigonal pyramids, corners with five NSn4 trigonal pyramids, and edges with three NSn4 tetrahedra. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with two OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the third O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with four OSn4 trigonal pyramids, corners with five NSn4 trigonal pyramids, and edges with four NSn4 tetrahedra. In the fourth O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahed

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.28 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.85–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are one shorter (1.87 Å) and three longer (2.18 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of Li–O bond distances ranging from 1.89–2.19 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Li–O bond distances ranging from 1.85–2.22 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.21 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.36–2.44 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.05 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.02 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.01 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.03 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.05 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–31°. There is one shorter (1.49 Å) and three longer (1.58 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bon

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn12O7F17 by Materials Project

Mn12O7F17 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.58+ sites. In the first Mn+2.58+ site, Mn+2.58+ 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 43–58°. There is one shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.06–2.21 Å. In the second Mn+2.58+ site, Mn+2.58+ 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 46–61°. There is one shorter (1.97 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.06–2.15 Å. In the third Mn+2.58+ site, Mn+2.58+ 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 45–56°. Both Mn–O bond lengths are 1.93 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.21 Å. In the fourth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. The Mn–O bond length is 1.99 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.20 Å. In the fifth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is one shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.20 Å. In the sixth Mn+2.58+ site, Mn+2.58+ 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 42–58°. There is one shorter (1.96 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.22 Å. In the seventh Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. The Mn–O bond length is 2.06 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.18 Å. In the eighth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. Both Mn–O bond lengths are 1.99 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.31 Å. In the ninth Mn+2.58+ site, Mn+2.58+ 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 46–61°. There are one shorter (2.12 Å) and one longer (2.26 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.09–2.16 Å. In the tenth Mn+2.58+ site, Mn+2.58+ 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 42–57°. There is one shorter (1.91 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.06–2.20 Å. In the eleventh Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. The Mn–O bond length is 1.99 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.26 Å. In the twelfth Mn+2.58+ site, Mn+2.58+ 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 43–60°. There is one shorter (1.95 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.12–2.22 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

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 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 35–57°. The Fe–O bond length is 1.83 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.17 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 FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. The Fe–O bond length is 1.88 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.08 Å. In the third 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 49–56°. The Fe–O bond length is 2.05 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.24 Å. In the fourth 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 FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. The Fe–O bond length is 2.01 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.19 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 FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. The Fe–O bond length is 1.98 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.18 Å. In the sixth 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 2.09 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.21 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 FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. 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 2.04–2.27 Å. In the eighth 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 48–55°. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.21 Å. In the ninth Fe+2.40+ site, Fe+2.40+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There is one shorter (1.90 Å) and one longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.00–2.15 Å. In the tenth 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 43–58°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.21 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 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 distorted 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 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 3-coordinate 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 3-coordinate 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 distorted 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 monoclinic Pm space group. The structure is three-dimensional. there are six 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 FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.12 Å. In the second Fe site, Fe is bonded to two O and four F atoms to form FeO2F4 octahedra that share corners with eight equivalent FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe–O bond length. All Fe–F bond lengths are 2.02 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 43–57°. 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 2.07–2.14 Å. In the fourth 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 42–52°. There is two shorter (1.94 Å) and two longer (2.00 Å) Fe–O bond length. There are one shorter (2.13 Å) and one longer (2.16 Å) Fe–F bond lengths. In the fifth 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 43–56°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. There are one shorter (2.17 Å) and one longer (2.33 Å) Fe–F bond lengths. In the sixth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There is two shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. There are two shorter (2.10 Å) and one longer (2.33 Å) Fe–F bond lengths. There are seven 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 distorted 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 trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are five 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 3-coordinate geometry to three Fe atoms. In the fifth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe10O11F9 by Materials Project

Fe10O11F9 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six 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 FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.14 Å. In the second Fe site, Fe is bonded to two equivalent O and four F atoms to form FeO2F4 octahedra that share corners with eight equivalent FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. Both Fe–O bond lengths are 1.98 Å. There are two shorter (2.00 Å) and two longer (2.01 Å) Fe–F bond lengths. 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 42–55°. 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 2.09–2.15 Å. In the fourth 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 42–53°. There is two shorter (1.94 Å) and two longer (1.97 Å) Fe–O bond length. There are one shorter (2.13 Å) and one longer (2.16 Å) Fe–F bond lengths. In the fifth 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 42–57°. 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 (2.33 Å) Fe–F bond lengths. In the sixth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. All Fe–O bond lengths are 1.95 Å. There are two shorter (2.07 Å) and one longer (2.34 Å) Fe–F bond lengths. There are six 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 distorted 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. There are five 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 3-coordinate geometry to three Fe atoms. In the fifth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Li2Bi4O21 by Materials Project

Li2Ba10Bi4O21 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There is three shorter (1.97 Å) and one longer (2.02 Å) Li–O bond length. There are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.23 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.19 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.35 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.49–3.06 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.49–3.05 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.09 Å. There are four inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Bi–O bond distances ranging from 2.09–2.16 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–O bond distances ranging from 2.09–2.23 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–O bond distances ranging from 2.10–2.23 Å. In the fourth Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.28 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Bi5+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Bi5+ atoms to form distorted OBa4Bi2 octahedra that share corners with two OBa5Bi octahedra and faces with four OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Ba2+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Ba2+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi5+ atom. In the seventh O2- site, O2- is bonded to five Ba2+ and one Bi5+ atom to form a mixture of distorted face and corner-sharing OBa5Bi octahedra. The corner-sharing octahedra tilt angles range from 10–57°. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Ba2+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and four Ba2+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi5+ atom. In the eleventh O2- site, O2- is bonded to five Ba2+ and one Bi5+ atom to form a mixture of distorted face and corner-sharing OBa5Bi octahedra. The corner-sharing octahedra tilt angles range from 10–54°. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four Ba2+, and one Bi5+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Bi5+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Ba2+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.15–2.43 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.43 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.60 Å. In the fourth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.99 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.58 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.16 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.03 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.18 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.46 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.17 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. 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 a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and one P5+ atom.

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 FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is one shorter (1.89 Å) and one longer (2.03 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.99–2.15 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 46–58°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.23 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 44–56°. There is one shorter (1.88 Å) and one longer (1.98 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.02–2.17 Å. In the fourth 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 FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There is one shorter (1.86 Å) and one longer (1.97 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.02–2.17 Å. In the fifth 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 42–62°. The Fe–O bond length is 2.00 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.22 Å. In the sixth 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 44–62°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.25 Å. In the seventh 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 FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.18 Å. In the eighth 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 46–59°. The Fe–O bond length is 1.96 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.26 Å. In the ninth 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 42–57°. The Fe–O bond length is 1.92 Å. There are a spread of Fe–F bond distances ranging from 1.96–2.12 Å. In the tenth Fe+2.40+ site, Fe+2.40+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Fe–F bond distances ranging from 1.99–2.19 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 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 3-coordinate geometry to three Fe+2.40+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate 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 3-coordinate geometry to three Fe+2.40+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate 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 3-coordinate geometry to three Fe+2.40+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate 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 distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate 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 Li2Ti3CoO8 by Materials Project

Li2CoTi3O8 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 three equivalent CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.79 Å) and three longer (1.94 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.80 Å) and three longer (1.94 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (1.99 Å) and one longer (2.10 Å) Li–O bond lengths. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 2.11–2.22 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 2.10–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Co2+ atom to form distorted OLiTi2Co tetrahedra that share corners with four OLiTi3 tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two equivalent OLiTi2Co tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with six OLiTi2Co tetrahedra and corners with three equivalent OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with six OLiTi2Co tetrahedra and corners with three equivalent OLiTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co tetrahedra that share corners with four OLiTi2Co tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two OLiTi2Co tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Co2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co tetrahedra that share corners with four OLiTi2Co tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two OLiTi2Co tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Co2+ atom to form distorted OLiTi2Co tetrahedra that share corners with four OLiTi2Co tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two equivalent OLiTi2Co tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCr3(PO4)4 by Materials Project

Cr3Mn(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–O bond distances ranging from 1.96–2.10 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–O bond distances ranging from 1.98–2.08 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–O bond distances ranging from 1.96–2.09 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.90–2.26 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 corners with two CrO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CrO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CrO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr+3.33+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+3.33+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗