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DOE OSTI2020

Materials Data on Li4TiCu3(PO4)4 by Materials Project

Li4TiCu3(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm 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 two equivalent CuO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, corners with two PO4 tetrahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 2.04–2.51 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one CuO6 pentagonal pyramid, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 2.00–2.43 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Cu–O bond distances ranging from 2.14–2.36 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–77°. There are a spread of Cu–O bond distances ranging from 2.07–2.48 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Cu–O bond distances ranging from 2.08–2.44 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 a cornercorner with one TiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CuO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of P–O bond distances ranging from 1.54–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, an edgeedge with one TiO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. 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 corners with two equivalent LiO6 octahedra, corners with three CuO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, an edgeedge with one CuO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu+1.33+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cu+1.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Cu+1.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4CoPt3 by Materials Project

Nb4CoPt3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Co and six Pt atoms. Both Nb–Co bond lengths are 2.78 Å. There are four shorter (2.78 Å) and two longer (2.97 Å) Nb–Pt bond lengths. In the second Nb site, Nb is bonded to four Nb, two equivalent Co, and six Pt atoms to form distorted NbNb4Co2Pt6 cuboctahedra that share corners with four equivalent CoNb8Co2Pt2 cuboctahedra, corners with four equivalent PtNb8Pt4 cuboctahedra, corners with six equivalent NbNb4Co2Pt6 cuboctahedra, edges with two equivalent CoNb8Co2Pt2 cuboctahedra, edges with ten PtNb8Pt4 cuboctahedra, faces with two equivalent CoNb8Co2Pt2 cuboctahedra, faces with six PtNb8Pt4 cuboctahedra, and faces with ten NbNb4Co2Pt6 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.92 Å) Nb–Nb bond lengths. Both Nb–Co bond lengths are 2.78 Å. There are four shorter (2.82 Å) and two longer (2.92 Å) Nb–Pt bond lengths. In the third Nb site, Nb is bonded to two equivalent Nb, four equivalent Co, and four Pt atoms to form distorted NbNb2Co4Pt4 cuboctahedra that share corners with four equivalent NbNb2Co4Pt4 cuboctahedra, corners with four equivalent CoNb8Co2Pt2 cuboctahedra, corners with twelve PtNb8Co2Pt2 cuboctahedra, edges with four equivalent PtNb8Pt4 cuboctahedra, faces with four equivalent CoNb8Co2Pt2 cuboctahedra, faces with four PtNb8Co2Pt2 cuboctahedra, and faces with ten NbNb4Co2Pt6 cuboctahedra. All Nb–Co bond lengths are 2.78 Å. There are two shorter (2.75 Å) and two longer (2.94 Å) Nb–Pt bond lengths. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to eight Pt atoms. There are a spread of Nb–Pt bond distances ranging from 2.81–2.89 Å. Co is bonded to eight Nb, two equivalent Co, and two equivalent Pt atoms to form distorted CoNb8Co2Pt2 cuboctahedra that share corners with four equivalent PtNb8Pt4 cuboctahedra, corners with six equivalent CoNb8Co2Pt2 cuboctahedra, corners with eight NbNb4Co2Pt6 cuboctahedra, edges with two equivalent NbNb4Co2Pt6 cuboctahedra, edges with six PtNb8Pt4 cuboctahedra, faces with four equivalent CoNb8Co2Pt2 cuboctahedra, faces with six NbNb4Co2Pt6 cuboctahedra, and faces with eight PtNb8Co2Pt2 cuboctahedra. Both Co–Co bond lengths are 2.82 Å. Both Co–Pt bond lengths are 2.90 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded to eight Nb and four Pt atoms to form distorted PtNb8Pt4 cuboctahedra that share corners with four equivalent NbNb4Co2Pt6 cuboctahedra, corners with four equivalent CoNb8Co2Pt2 cuboctahedra, corners with six equivalent PtNb8Pt4 cuboctahedra, edges with two equivalent CoNb8Co2Pt2 cuboctahedra, edges with four equivalent PtNb8Co2Pt2 cuboctahedra, edges with six NbNb4Co2Pt6 cuboctahedra, faces with two equivalent NbNb4Co2Pt6 cuboctahedra, and faces with twelve PtNb8Pt4 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.90 Å) Pt–Pt bond lengths. In the second Pt site, Pt is bonded to eight Nb, two equivalent Co, and two equivalent Pt atoms to form distorted PtNb8Co2Pt2 cuboctahedra that share corners with six equivalent NbNb2Co4Pt4 cuboctahedra, corners with ten PtNb8Co2Pt2 cuboctahedra, edges with four equivalent NbNb4Co2Pt6 cuboctahedra, edges with six PtNb8Pt4 cuboctahedra, faces with two equivalent NbNb2Co4Pt4 cuboctahedra, faces with six equivalent CoNb8Co2Pt2 cuboctahedra, and faces with six PtNb8Pt4 cuboctahedra. Both Pt–Pt bond lengths are 2.82 Å. In the third Pt site, Pt is bonded to eight Nb and four Pt atoms to form distorted PtNb8Pt4 cuboctahedra that share corners with six equivalent NbNb2Co4Pt4 cuboctahedra, corners with ten PtNb8Co2Pt2 cuboctahedra, edges with two equivalent PtNb8Co2Pt2 cuboctahedra, edges with four equivalent NbNb4Co2Pt6 cuboctahedra, edges with four equivalent CoNb8Co2Pt2 cuboctahedra, faces with two equivalent CoNb8Co2Pt2 cuboctahedra, faces with six NbNb4Co2Pt6 cuboctahedra, and faces with ten PtNb8Pt4 cuboctahedra. Both Pt–Pt bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Mn3(SbS3)4 by Materials Project

Nd2Mn3(SbS3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–2.99 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with four equivalent MnS6 octahedra, and edges with three equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Mn–S bond distances ranging from 2.46–2.75 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent MnS6 octahedra, edges with two equivalent MnS6 octahedra, and edges with four equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.44 Å) and four longer (2.67 Å) Mn–S bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent MnS6 octahedra, corners with two equivalent SbS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with two equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 7–48°. There are a spread of Sb–S bond distances ranging from 2.50–2.92 Å. In the second Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent MnS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with two equivalent MnS6 octahedra, and edges with two equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Sb–S bond distances ranging from 2.55–3.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Nd3+, two equivalent Mn2+, and one Sb3+ atom to form distorted SNd2Mn2Sb trigonal bipyramids that share corners with two equivalent SNd2Mn2Sb square pyramids, corners with four SNd2Mn2Sb trigonal bipyramids, corners with three equivalent SNdSb3 trigonal pyramids, an edgeedge with one SNd2Mn2Sb square pyramid, and edges with six SNd2Mn2Sb trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent Sb3+ atoms to form distorted SNd3Sb2 trigonal bipyramids that share corners with four equivalent SNd2Mn2Sb square pyramids, corners with two equivalent SNd2Mn2Sb trigonal bipyramids, a cornercorner with one SNdSb3 trigonal pyramid, an edgeedge with one SNd2Mn2Sb square pyramid, edges with seven SNd2Mn2Sb trigonal bipyramids, and edges with two equivalent SNdSb3 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Nd3+ and three Sb3+ atoms to form distorted SNdSb3 trigonal pyramids that share corners with two equivalent SMn3Sb2 square pyramids, corners with four SNd2Mn2Sb trigonal bipyramids, corners with two equivalent SNdSb3 trigonal pyramids, edges with three SNd2Mn2Sb square pyramids, and edges with two equivalent SNd3Sb2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to two equivalent Nd3+, two equivalent Mn2+, and one Sb3+ atom to form distorted SNd2Mn2Sb square pyramids that share corners with two equivalent SMn3Sb2 square pyramids, corners with six SNd2Mn2Sb trigonal bipyramids, edges with five SNd2Mn2Sb square pyramids, edges with two SNd2Mn2Sb trigonal bipyramids, and edges with two equivalent SNdSb3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three equivalent Mn2+ and two equivalent Sb3+ atoms to form distorted SMn3Sb2 square pyramids that share corners with two equivalent SNd2Mn2Sb square pyramids, corners with two equivalent SNdSb3 trigonal pyramids, edges with seven SNd2Mn2Sb square pyramids, and an edgeedge with one SNdSb3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Al9Fe3Si12(HO13)4 by Materials Project

Ca8Fe3Al9Si12(HO13)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.86 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.05 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.05 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.05 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.60 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.59 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.25 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.26 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.25 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.26 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are forty inequivalent O sites. In the first O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAl2Si tetrahedra. In the second O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAlFeSi tetrahedra. In the third O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form distorted OCaAlFeSi tetrahedra that share corners with two OCaAl2Si tetrahedra and an edgeedge with one OCaAlFeSi tetrahedra. In the fourth O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAlFeSi tetrahedra. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. The O–H bond length is 0.99 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the twenty-seventh O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the twenty-eighth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the thirty-eighth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the fortieth O site, O is bonded in a 4-coordinat

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ag3Ge2 by Materials Project

Li3Ag3Ge2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six Ag and four equivalent Ge atoms to form distorted LiAg6Ge4 cuboctahedra that share corners with four equivalent AgLi8Ge4 cuboctahedra, corners with four equivalent GeLi6Ag6 cuboctahedra, corners with ten equivalent LiAg6Ge4 cuboctahedra, edges with four equivalent GeLi6Ag6 cuboctahedra, edges with five LiAg6Ge4 cuboctahedra, edges with ten AgLi4Ag4Ge4 cuboctahedra, faces with four AgLi4Ag4Ge4 cuboctahedra, faces with four equivalent GeLi6Ag6 cuboctahedra, and faces with seven LiAg6Ge4 cuboctahedra. There are a spread of Li–Ag bond distances ranging from 2.83–2.85 Å. All Li–Ge bond lengths are 2.87 Å. In the second Li site, Li is bonded to four equivalent Ag and four equivalent Ge atoms to form distorted LiAg4Ge4 cuboctahedra that share corners with four equivalent LiAg4Ge4 cuboctahedra, corners with eight equivalent GeLi6Ag6 cuboctahedra, corners with twelve AgLi4Ag4Ge4 cuboctahedra, edges with four equivalent GeLi6Ag6 cuboctahedra, edges with six AgLi4Ag4Ge4 cuboctahedra, edges with ten LiAg6Ge4 cuboctahedra, and faces with six LiAg6Ge4 cuboctahedra. All Li–Ag bond lengths are 2.87 Å. All Li–Ge bond lengths are 2.83 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Li, four equivalent Ag, and four equivalent Ge atoms to form distorted AgLi4Ag4Ge4 cuboctahedra that share corners with four equivalent LiAg4Ge4 cuboctahedra, corners with four equivalent AgLi4Ag4Ge4 cuboctahedra, edges with eight equivalent AgLi8Ge4 cuboctahedra, edges with eight equivalent GeLi6Ag6 cuboctahedra, edges with ten LiAg6Ge4 cuboctahedra, faces with four equivalent LiAg6Ge4 cuboctahedra, faces with four equivalent GeLi6Ag6 cuboctahedra, and faces with eight AgLi4Ag4Ge4 cuboctahedra. All Ag–Ag bond lengths are 2.87 Å. All Ag–Ge bond lengths are 2.84 Å. In the second Ag site, Ag is bonded to eight Li and four equivalent Ge atoms to form AgLi8Ge4 cuboctahedra that share corners with eight equivalent LiAg6Ge4 cuboctahedra, corners with twelve AgLi8Ge4 cuboctahedra, edges with eight LiAg6Ge4 cuboctahedra, edges with eight equivalent AgLi4Ag4Ge4 cuboctahedra, edges with eight equivalent GeLi6Ag6 cuboctahedra, faces with four equivalent GeLi6Ag6 cuboctahedra, and faces with six AgLi8Ge4 cuboctahedra. All Ag–Ge bond lengths are 2.84 Å. In the third Ag site, Ag is bonded to four equivalent Li, four equivalent Ag, and four equivalent Ge atoms to form distorted AgLi4Ag4Ge4 cuboctahedra that share corners with eight equivalent LiAg4Ge4 cuboctahedra, corners with twelve AgLi8Ge4 cuboctahedra, edges with eight equivalent LiAg6Ge4 cuboctahedra, edges with eight equivalent GeLi6Ag6 cuboctahedra, faces with four equivalent LiAg6Ge4 cuboctahedra, faces with four equivalent GeLi6Ag6 cuboctahedra, and faces with ten AgLi4Ag4Ge4 cuboctahedra. All Ag–Ge bond lengths are 2.85 Å. Ge is bonded to six Li and six Ag atoms to form GeLi6Ag6 cuboctahedra that share corners with eight LiAg6Ge4 cuboctahedra, corners with twelve equivalent GeLi6Ag6 cuboctahedra, edges with six LiAg6Ge4 cuboctahedra, edges with twelve AgLi4Ag4Ge4 cuboctahedra, faces with four equivalent LiAg6Ge4 cuboctahedra, faces with six AgLi4Ag4Ge4 cuboctahedra, and faces with six equivalent GeLi6Ag6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2Ni9 by Materials Project

ZrTi2Ni9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr is bonded to twelve Ni atoms to form ZrNi12 cuboctahedra that share corners with three equivalent TiNi12 cuboctahedra, corners with six equivalent ZrNi12 cuboctahedra, corners with six NiZrTi3Ni8 cuboctahedra, edges with twenty-one NiZrTi3Ni8 cuboctahedra, faces with seven TiNi12 cuboctahedra, and faces with twelve NiZrTi3Ni8 cuboctahedra. There are a spread of Zr–Ni bond distances ranging from 2.60–2.68 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with three equivalent ZrNi12 cuboctahedra, corners with six equivalent TiNi12 cuboctahedra, corners with six NiZrTi3Ni8 cuboctahedra, edges with twenty-one NiZrTi3Ni8 cuboctahedra, faces with three equivalent ZrNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiZrTi3Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.55–2.61 Å. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiZrTi3Ni8 cuboctahedra, edges with eighteen NiZrTi3Ni8 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiZrTi3Ni8 cuboctahedra. There are three shorter (2.58 Å) and nine longer (2.60 Å) Ti–Ni bond lengths. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.63 Å. Both Ni–Ti bond lengths are 2.60 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the second Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with two equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.66 Å. In the third Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with two equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.68 Å. Both Ni–Ti bond lengths are 2.60 Å. There are two shorter (2.50 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Ti bond length is 2.58 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the fifth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Ti bond length is 2.58 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the sixth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.61 Å. In the seventh Ni site, Ni is bonded to two equivalent Zr, two Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the eighth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.63 Å. Both Ni–Ti bond lengths are 2.60 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the ninth Ni site, Ni is bonded to two equivalent Zr, two Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.60 Å. There are one shorter (2.55 Å) and one longer (2.60 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the tenth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with two equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. The Ni–Ti bond length is 2.61 Å. There are a spread of Ni–Ni bond distances ranging from 2.50–2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Cr3Fe3(NiO8)2 by Materials Project

Li10Cr3Fe3(NiO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.46 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. All Li–O bond lengths are 1.86 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. There is two shorter (1.86 Å) and two longer (1.87 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.44 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with four FeO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.49 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.50 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, edges with four CrO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.49 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 2.04–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–O bond distances ranging from 2.04–2.06 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 2.04–2.06 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two CrO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–52°. There are a spread of Ni–O bond distances ranging from 2.12–2.20 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Ni–O bond distances ranging from 2.12–2.20 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Ni2+ atom. In the second O2- site, O2- is bonded to three Li1+, two Cr3+, and one Ni2+ atom to form OLi3Cr2Ni octahedra that share edges with four OLi3CrFeNi octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the third O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form distorted edge-sharing OLi3Cr2Fe pentagonal pyramids. In the fourth O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Ni2+ atom to form OLi3CrFeNi octahedra that share edges with four OLi3Cr2Ni octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Cr3+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Ni2+ atom to form OLi3CrFeNi octahedra that share edges with four OLi3Cr2Ni octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Cr3+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Fe3+, and one Ni2+ atom. In the eleventh O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Ni2+ atom to form OLi3CrFeNi octahedra that share edges with four OLi3Fe2Ni octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the twelfth O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Ni2+ atom to form OLi3CrFeNi octahedra that share edges with four OLi3Fe2Ni octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form distorted edge-sharing OLi3CrFe2 pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Ni2+ atom to form OLi3Fe2Ni octahedra that share edges with four OLi3CrFeNi octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.15–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.04–2.39 Å. In the fifth Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.06 Å) and two longer (2.22 Å) Li–O bond lengths. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. There are three inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (1.93 Å) and two longer (2.20 Å) Co–O bond lengths. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.92–2.21 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.99–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2NiO8 by Materials Project

Li4MnCo2NiO8 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent NiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are three shorter (2.15 Å) and three longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent NiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are three shorter (2.04 Å) and three longer (2.24 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are three shorter (2.08 Å) and three longer (2.17 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are three shorter (2.13 Å) and three longer (2.18 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are three shorter (2.01 Å) and three longer (2.02 Å) Mn–O bond lengths. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (2.01 Å) and three longer (2.03 Å) Co–O bond lengths. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There is three shorter (1.96 Å) and three longer (1.97 Å) Co–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.01 Å) and three longer (2.03 Å) Ni–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni2+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni2+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag4Hg4S4BrCl3 by Materials Project

Ag4Hg4S4BrCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to two equivalent S2- and two Cl1- atoms to form distorted AgS2Cl2 trigonal pyramids that share corners with eight HgS2Cl4 octahedra, corners with two equivalent AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Br2Cl2 octahedra, and an edgeedge with one AgS2Cl2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–81°. There are one shorter (2.54 Å) and one longer (2.56 Å) Ag–S bond lengths. There are one shorter (2.55 Å) and one longer (3.14 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded to two equivalent S2- and two Cl1- atoms to form distorted AgS2Cl2 trigonal pyramids that share corners with eight HgS2Br2Cl2 octahedra, corners with two equivalent AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Cl4 octahedra, and an edgeedge with one AgS2Cl2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–80°. There are one shorter (2.54 Å) and one longer (2.56 Å) Ag–S bond lengths. There are one shorter (2.54 Å) and one longer (3.13 Å) Ag–Cl bond lengths. In the third Ag1+ site, Ag1+ is bonded to two equivalent S2-, one Br1-, and one Cl1- atom to form distorted AgS2BrCl trigonal pyramids that share corners with eight HgS2Br2Cl2 octahedra, corners with two equivalent AgS2BrCl trigonal pyramids, edges with two equivalent HgS2Br2Cl2 octahedra, and an edgeedge with one AgS2BrCl trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–79°. There are one shorter (2.57 Å) and one longer (2.59 Å) Ag–S bond lengths. The Ag–Br bond length is 3.12 Å. The Ag–Cl bond length is 2.56 Å. In the fourth Ag1+ site, Ag1+ is bonded to two equivalent S2-, one Br1-, and one Cl1- atom to form distorted AgS2BrCl trigonal pyramids that share corners with eight HgS2Br2Cl2 octahedra, corners with two equivalent AgS2BrCl trigonal pyramids, edges with two equivalent HgS2Cl4 octahedra, and an edgeedge with one AgS2BrCl trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–80°. There are one shorter (2.52 Å) and one longer (2.55 Å) Ag–S bond lengths. The Ag–Br bond length is 2.65 Å. The Ag–Cl bond length is 3.17 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two S2-, two equivalent Br1-, and two equivalent Cl1- atoms to form HgS2Br2Cl2 octahedra that share corners with four equivalent HgS2Br2Cl2 octahedra, corners with eight AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Br2Cl2 octahedra, edges with two equivalent AgS2Cl2 trigonal pyramids, and faces with two equivalent HgS2Br2Cl2 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.42 Å) and one longer (2.43 Å) Hg–S bond lengths. There are one shorter (3.22 Å) and one longer (3.25 Å) Hg–Br bond lengths. There are one shorter (3.34 Å) and one longer (3.35 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent HgS2Cl4 octahedra, corners with eight AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Cl4 octahedra, edges with two equivalent AgS2Cl2 trigonal pyramids, and faces with two equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. Both Hg–S bond lengths are 2.41 Å. There are a spread of Hg–Cl bond distances ranging from 3.16–3.36 Å. In the third Hg2+ site, Hg2+ is bonded to two S2-, two equivalent Br1-, and two equivalent Cl1- atoms to form distorted HgS2Br2Cl2 octahedra that share corners with four equivalent HgS2Br2Cl2 octahedra, corners with eight AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Br2Cl2 octahedra, edges with two equivalent AgS2BrCl trigonal pyramids, and faces with two equivalent HgS2Br2Cl2 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. Both Hg–S bond lengths are 2.42 Å. There are one shorter (3.37 Å) and one longer (3.42 Å) Hg–Br bond lengths. There are one shorter (3.17 Å) and one longer (3.21 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to two S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent HgS2Cl4 octahedra, corners with eight AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Cl4 octahedra, edges with two equivalent AgS2BrCl trigonal pyramids, and faces with two equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. Both Hg–S bond lengths are 2.41 Å. There are a spread of Hg–Cl bond distances ranging from 3.19–3.41 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. In the third S2- site, S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. In the fourth S2- site, S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. Br1- is bonded in a 1-coordinate geometry to two Ag1+ and four Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ag1+ and four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ag1+ and four Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ag1+ and four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ti7O16 by Materials Project

Li7Ti7O16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.10–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six TiO6 octahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There is one shorter (1.89 Å) and three longer (2.04 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 twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are three shorter (1.99 Å) and one longer (2.09 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are three shorter (1.92 Å) and three longer (2.45 Å) Li–O bond lengths. There are three inequivalent Ti+3.57+ sites. In the first Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, edges with three LiO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the second Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, edges with three LiO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–O bond distances ranging from 1.99–2.08 Å. In the third Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (1.97 Å) and three longer (2.06 Å) Ti–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Ti+3.57+ atoms to form OLi3Ti2 square pyramids that share corners with three equivalent OLi4Ti2 octahedra, corners with two equivalent OLi3Ti2 square pyramids, corners with four equivalent OLiTi3 tetrahedra, edges with five OLi3Ti3 octahedra, edges with two equivalent OLi3Ti2 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.57+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with three equivalent OLi3Ti3 octahedra, corners with six equivalent OLiTi3 tetrahedra, and edges with three equivalent OLi3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.57+ atoms to form distorted OLiTi3 tetrahedra that share corners with four equivalent OLi3Ti2 square pyramids, corners with two equivalent OLiTi3 tetrahedra, corners with three OLiTi3 trigonal pyramids, an edgeedge with one OLi3Ti3 octahedra, and edges with two equivalent OLiTi3 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti+3.57+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti+3.57+ atoms to form OLi3Ti3 octahedra that share corners with three equivalent OLi3Ti3 octahedra, corners with three equivalent OLiTi3 trigonal pyramids, edges with three equivalent OLi4Ti2 octahedra, edges with six equivalent OLi3Ti2 square pyramids, and edges with three equivalent OLiTi3 tetrahedra. The corner-sharing octahedral tilt angles are 9°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti+3.57+ atoms to form OLi3Ti3 octahedra that share corners with three equivalent OLi3Ti3 octahedra, corners with three equivalent OLiTi3 trigonal pyramids, edges with six equivalent OLi4Ti2 octahedra, and edges with three equivalent OLi3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Ti+3.57+ atoms to form OLi4Ti2 octahedra that share corners with three equivalent OLi3Ti2 square pyramids, edges with seven OLi3Ti3 octahedra, edges with two equivalent OLi3Ti2 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.57+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with three equivalent OLi3Ti3 octahedra, corners with three equivalent OLiTi3 tetrahedra, and edges with three equivalent OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSbSe2Br by Materials Project

MnSbSe2Br crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of two MnSbSe2Br sheets oriented in the (0, 0, 1) direction. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four SbSe5Br octahedra, edges with two equivalent MnSe6 octahedra, edges with two SbSe5Br octahedra, and edges with four SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–Se bond distances ranging from 2.68–2.74 Å. In the second Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 square pyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 square pyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.64 Å) and two longer (2.84 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.61 Å. In the third Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 square pyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 square pyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.64 Å) and two longer (2.87 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded in a square co-planar geometry to two Se2- and two Br1- atoms. There are one shorter (2.96 Å) and one longer (3.04 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.37 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 square pyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.66–3.08 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 square pyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.65–3.10 Å. The Sb–Br bond length is 3.39 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 square pyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.66–3.08 Å. In the fourth Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 square pyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.65–3.09 Å. The Sb–Br bond length is 3.40 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mn2+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Bi6PbSe13 by Materials Project

Ba3PbBi6Se13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.55 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.55 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.65 Å. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with four BiSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–59°. There are a spread of Pb–Se bond distances ranging from 3.07–3.14 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one PbSe6 octahedra, corners with four BiSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with eight BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Bi–Se bond distances ranging from 2.77–3.22 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.78–3.21 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent PbSe6 octahedra and edges with six BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Bi–Se bond distances ranging from 2.92–3.04 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.75–3.50 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent BiSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with seven BiSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Se bond distances ranging from 2.76–3.31 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.84–3.12 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to one Ba2+ and five Bi3+ atoms to form SeBaBi5 octahedra that share corners with two equivalent SeBi5Pb octahedra, corners with three SeBa2Bi3 trigonal bipyramids, edges with five SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the third Se2- site, Se2- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, corners with five SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBaBi5 octahedra, and edges with two equivalent SeBa4Bi square pyramids. The corner-sharing octahedra tilt angles range from 8–43°. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one Bi3+ atom to form distorted SeBa4Bi square pyramids that share corners with four SeBa2BiPb2 square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with three SeBa2Bi3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Pb2+, and one Bi3+ atom to form distorted SeBa2BiPb2 square pyramids that share a cornercorner with one SeBi5Pb octahedra, corners with two equivalent SeBa4Bi square pyramids, corners with four SeBa2Bi3 trigonal bipyramids, corners with two equivalent SeBi3Pb trigonal pyramids, edges with four SeBaBi5 octahedra, edges with three SeBa4Bi square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the sixth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with two equivalent SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, corners with four equivalent SeBi3Pb trigonal pyramids, edges with two equivalent SeBaBi5 octahedra, edges with three SeBa2Bi3 square pyramids, edges with two equivalent SeBa2Bi3 trigonal bipyramids, and an edgeedge with one SeBi3Pb trigonal pyramid. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Pb2+, and one Bi3+ atom. In the eighth Se2- site, Se2- is bonded to one Ba2+ and five Bi3+ atoms to form SeBaBi5 octahedra that share a cornercorner with one SeBa4Bi square pyramid, corners with five SeBa2Bi3 trigonal bipyramids, edges with four equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. In the ninth Se2- site, Se2- is bonded to one Pb2+ and five Bi3+ atoms to form SeBi5Pb octahedra that share corners with two equivalent SeBaBi5 octahedra, a cornercorner with one SeBa2BiPb2 square pyramid, corners with two equivalent SeBa2Bi3 trigonal bipyramids, a cornercorner with one SeBi3Pb trigonal pyramid, edges with seven SeBaBi5 octahedra, edges with two equivalent SeBa2BiPb2 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. In the tenth Se2- site, Se2- is bonded to four Ba2+ and one Bi3+ atom to form distorted SeBa4Bi square pyramids that share a cornercorner with one SeBaBi5 octahedra, corners with four SeBa4Bi square pyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the eleventh Se2- site, Se2- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, corners with three SeBa2BiPb2 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three equivalent SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–43°. In the twelfth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with four SeBaBi5 octahedra, corners with four SeBa4Bi square pyramids, corners with three equivalent SeBi3Pb trigonal pyramids, an edgeedge with one SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–44°. In the thirteenth Se2- site, Se2- is bonded to one Pb2+ and three equivalent Bi3+ atoms to form distorted SeBi3Pb trigonal pyramids that share a cornercorner with one SeBi5Pb octahedra, corners with six SeBa2BiPb2 square pyramids, corners with three equivalent SeBa2Bi3 trigonal bipyramids, corners with two equivalent SeBi3Pb trigonal pyramids, an edgeedge with one SeBa2Bi3 square pyramid, and edges with two equivalent SeBi3Pb trigonal pyramids. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Mn3Ni3O16 by Materials Project

Li4Ti2Mn3Ni3O16 is Hausmannite-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 TiO6 octahedra, corners with four MnO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Li–O bond distances ranging from 1.79–1.98 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There is one shorter (1.79 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 TiO6 octahedra, corners with four NiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. There are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ni–O bond distances ranging from 2.00–2.12 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ni–O bond distances ranging from 1.91–2.18 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+, one Ti4+, one Mn4+, and one Ni+2.67+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn4+ atoms to form distorted OLiTiMn2 tetrahedra that share corners with five OLiMnNi2 tetrahedra and edges with two equivalent OLiTiMnNi tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one Ni+2.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Ni+2.67+ atom to form distorted corner-sharing OLiMn2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Mn4+, and two equivalent Ni+2.67+ atoms to form corner-sharing OLiMnNi2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn4+, and one Ni+2.67+ atom to form distorted OLiTiMnNi tetrahedra that share corners with five OLiMnNi2 tetrahedra and edges with two OLiTiMn2 tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Mn4+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Ni+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn4+, and one Ni+2.67+ atom. In the tenth O2- site, O2- is bonded to one Li1+, one Mn4+, and two equivalent Ni+2.67+ atoms to form distorted OLiMnNi2 tetrahedra that share corners with six OLiTiMn2 tetrahedra and an edgeedge with one OLiTiNi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn4+, and one Ni+2.67+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing OLiTiNi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Cr2Fe3O16 by Materials Project

Li4Ti3Cr2Fe3O16 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 CrO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.97–2.04 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 1.79–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Li–O bond distances ranging from 1.78–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. There are two 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 CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. 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 CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. There are two 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 two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 2.04–2.07 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 2.02–2.13 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+3.50+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr+3.50+ atom to form distorted OLiTi2Cr tetrahedra that share corners with four OLiTi2Fe tetrahedra, a cornercorner with one OLiTiFe2 trigonal pyramid, and edges with two equivalent OLiTiCrFe tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted corner-sharing OLiTi2Fe tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiTiFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+3.50+, and one Fe3+ atom to form distorted OLiTiCrFe tetrahedra that share corners with four OLiTi2Cr tetrahedra, a cornercorner with one OLiTiFe2 trigonal pyramid, and edges with two OLiTi2Cr tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr+3.50+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+3.50+, and one Fe3+ atom to form distorted OLiTiCrFe trigonal pyramids that share corners with two equivalent OLiTiFe2 tetrahedra, a cornercorner with one OLiTiCrFe trigonal pyramid, and edges with two OLiTiCrFe trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Fe3+ atoms to form distorted OLiTiFe2 trigonal pyramids that share corners with six OLiTi2Cr tetrahedra and edges with two equivalent OLiTiCrFe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+3.50+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFe2(BO3)3 by Materials Project

Li3MnFe2(BO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There is one shorter (1.98 Å) and three longer (2.01 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are one shorter (2.10 Å) and four longer (2.18 Å) Mn–O bond lengths. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.17 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with nine OLiFe2B tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Cr3(SnO8)2 by Materials Project

Li4Ti3Cr3(SnO8)2 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 SnO6 octahedra, corners with four TiO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CrO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–O bond distances ranging from 1.82–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four CrO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are three shorter (1.99 Å) and one longer (2.06 Å) Li–O bond lengths. There are two 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 SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.05–2.18 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.09–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Sn4+ atom to form distorted OLiTi2Sn tetrahedra that share corners with four OLiTi2Cr tetrahedra, edges with two equivalent OLiTiCrSn tetrahedra, and an edgeedge with one OLiTi2Cr trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr+2.67+ atom to form distorted OLiTi2Cr trigonal pyramids that share corners with four OLiCr2Sn tetrahedra and edges with three OLiTi2Sn tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr+2.67+ atom to form distorted OLiTi2Cr tetrahedra that share corners with six OLiTi2Sn tetrahedra and corners with three equivalent OLiTi2Cr trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cr+2.67+ atoms to form distorted corner-sharing OLiTiCr2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom to form distorted OLiTiCrSn tetrahedra that share corners with four OLiTi2Sn tetrahedra, edges with two OLiTi2Sn tetrahedra, and an edgeedge with one OLiTi2Cr trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+2.67+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Cr+2.67+, and one Sn4+ atom to form distorted OLiCr2Sn tetrahedra that share corners with two equivalent OLiTiCr2 tetrahedra and a cornercorner with one OLiTi2Cr trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFe2(BO3)3 by Materials Project

Li3MnFe2(BO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six FeO5 trigonal bipyramids. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.19 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.17 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra.

36 MATERIALS SCIENCE↗