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DOE OSTI2020

Materials Data on Li5Mn17(SiO16)2 by Materials Project

Li5Mn17(SiO16)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.03–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–74°. There are a spread of Li–O bond distances ranging from 2.04–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are seventeen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Mn–O bond distances ranging from 2.02–2.07 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Mn–O bond distances ranging from 2.02–2.07 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.22 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.20 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mn–O bond distances ranging from 2.05–2.09 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the seventeenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Si–O bond distances ranging from 1.80–1.86 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Si–O bond distances ranging from 1.76–1.90 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn3+ and one Si4+ atom to form distorted OMn3Si tetrahedra that share corners with five OLiMn2Si trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and edges with two OMn3Si trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded to three Mn3+ and one Si4+ atom to form distorted OMn3Si trigonal pyramids that share corners with two OMn4 tetrahedra, corners with two OLiMn2Si trigonal pyramids, edges with two OMn3Si tetrahedra, and an edgeedge with one OMn4 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+, one Mn3+, and two Si4+ atoms to form distorted OLiMnSi2 trigonal pyramids that share corners with three OLiMn2Si tetrahedra, corners with three OMn4 trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and an edgeedge with one OLiMn2Si trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn3+, and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si trigonal pyramids that share corners with three OMn4 tetrahedra, corners with four OMn4 trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and an edgeedge with one OLiMnSi2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 trigonal pyramids that share corners with two OLiMn2Si tetrahedra, corners with three OLiMn2Si trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si tetrahedra that share corners with two OMn4 tetrahedra, corners with two OMn4 trigonal pyramids, and edges with two OLiMn2Si trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share corners with two OLiMn2Si tetrahedra, corners with two OLiMn2Si trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mn3+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OLiMn2Si tetrahedra, corners with three OLiMn2Si trigonal pyramids, and an edgeedge with one OMn4 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-first O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OMn4 tetrahedra, corners with four OLiMn2Si trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with five OMn4 tetrahedra, a cornercorner with one OMn4 trigonal pyramid, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2TiO5 by Materials Project

Tm2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six TmO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Tm–O bond distances ranging from 2.26–2.29 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four TmO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Tm–O bond distances ranging from 2.18–2.31 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight TmO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Ti–O bond distances ranging from 1.85–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with ten OTm4 tetrahedra and edges with three OTm3Ti tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OTm3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Tm3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OTm3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Cu2O5 by Materials Project

Sm2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 28–66°. There are a spread of Sm–O bond distances ranging from 2.30–2.41 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 28–66°. There are a spread of Sm–O bond distances ranging from 2.29–2.40 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two Cu2+ atoms to form distorted OSm2Cu2 trigonal pyramids that share corners with six OSm3Cu tetrahedra, corners with two equivalent OSm2Cu2 trigonal pyramids, an edgeedge with one OSm3Cu tetrahedra, and an edgeedge with one OSm2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Sm3+ and one Cu2+ atom to form OSm3Cu tetrahedra that share corners with six OSm3Cu tetrahedra, corners with six OSm2Cu2 trigonal pyramids, and an edgeedge with one OSm2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sm3+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded to three Sm3+ and one Cu2+ atom to form OSm3Cu tetrahedra that share corners with six OSm3Cu tetrahedra, corners with six OSm2Cu2 trigonal pyramids, and an edgeedge with one OSm2Cu2 trigonal pyramid. In the fifth O2- site, O2- is bonded to two equivalent Sm3+ and two Cu2+ atoms to form distorted OSm2Cu2 trigonal pyramids that share corners with six OSm3Cu tetrahedra, corners with two equivalent OSm2Cu2 trigonal pyramids, an edgeedge with one OSm3Cu tetrahedra, and an edgeedge with one OSm2Cu2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiP4 by Materials Project

NiP4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with fourteen PNi2P2 tetrahedra and edges with two equivalent NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.34 Å. In the second Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with two equivalent NiP6 octahedra, corners with fourteen PNi2P2 tetrahedra, and an edgeedge with one NiP6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–P bond distances ranging from 2.25–2.41 Å. There are six inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to two equivalent Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with two NiP6 octahedra and corners with fourteen PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are one shorter (2.24 Å) and one longer (2.27 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with eleven PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are one shorter (2.20 Å) and one longer (2.21 Å) P–P bond lengths. In the third P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four equivalent NiP6 octahedra and corners with ten PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 42–79°. There are one shorter (2.27 Å) and one longer (2.28 Å) P–P bond lengths. In the fourth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with eleven PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 65–73°. The P–P bond length is 2.21 Å. In the fifth P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with ten PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–66°. The P–P bond length is 2.30 Å. In the sixth P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with five NiP6 octahedra and corners with nine PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 61–78°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Fe8O21 by Materials Project

Ti6Fe8O21 is Ilmenite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.34 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Ti–O bond distances ranging from 1.86–2.23 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ti–O bond distances ranging from 1.89–2.20 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Ti–O bond distances ranging from 1.80–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. There are eight inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Fe–O bond distances ranging from 2.02–2.28 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Fe–O bond distances ranging from 2.08–2.24 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Fe–O bond distances ranging from 2.03–2.26 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Fe–O bond distances ranging from 2.07–2.31 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Fe–O bond distances ranging from 2.08–2.28 Å. In the sixth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six TiO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Fe–O bond distances ranging from 1.98–2.23 Å. In the seventh Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Fe–O bond distances ranging from 1.99–2.22 Å. In the eighth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Fe–O bond distances ranging from 2.05–2.25 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two Fe+2.25+ atoms. In the second O2- site, O2- is bonded to two Ti4+ and two equivalent Fe+2.25+ atoms to form a mixture of distorted edge and corner-sharing OTi2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Fe+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe+2.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.25+ atoms. In the ninth O2- site, O2- is bonded to two Ti4+ and two Fe+2.25+ atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with two OTiFe3 trigonal pyramids and edges with two OTi2Fe2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.25+ atoms. In the eleventh O2- site, O2- is bonded to one Ti4+ and three Fe+2.25+ atoms to form distorted corner-sharing OTiFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe+2.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe+2.25+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.25+ atoms. In the sixteenth O2- site, O2- is bonded to two Ti4+ and two Fe+2.25+ atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with two OTiFe3 trigonal pyramids and an edgeedge with one OTi2Fe2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.25+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.25+ atoms. In the nineteenth O2- site, O2- is bonded to two Ti4+ and two Fe+2.25+ atoms to form a mixture of distorted edge and corner-sharing OTi2Fe2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.25+ atoms. In the twenty-first O2- site, O2- is bonded to two equivalent Ti4+ and two Fe+2.25+ atoms to form a mixture of distorted edge and corner-sharing OTi2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Fe2P2(CO7)2 by Materials Project

Na5Fe2P2(CO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.77 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.76 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Na–O bond distances ranging from 2.31–2.86 Å. In the fourth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Na–O bond distances ranging from 2.30–2.78 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.79 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two NaO7 pentagonal bipyramids and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, edges with two NaO7 pentagonal bipyramids, and faces with two NaO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.07–2.27 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, corners with two NaO7 pentagonal bipyramids, and edges with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–46°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Fe+2.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Ti8Fe5O32 by Materials Project

Li11Ti8Fe5O32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.21 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with three FeO6 octahedra, and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with three FeO6 octahedra, and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.16 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.06 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.02 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.05 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.01 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with five OLi2Ti2 trigonal pyramids and edges with two OLi2TiFe trigonal pyramids. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the third O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with six OLi2Ti2 trigonal pyramids and edges with two OLi2TiFe trigonal pyramids. In the fourth O site, O is bonded to two Li and two Ti atoms to form distorted corner-sharing OLi2Ti2 trigonal pyramids. In the fifth O site, O is bonded to two Li and two Ti atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Ti atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Ti atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Ti atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Ti atoms. In the eleventh O site, O is bonded to two Li and two Ti atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the twelfth O site, O is bonded to two Li and two Ti atoms to form distorted corner-sharing OLi2Ti2 trigonal pyramids. In the thirteenth O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with seven OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2TiFe trigonal pyramid. In the fourteenth O site, O is bonded to two Li and two Ti atoms to form a mixture of edge and corner-sharing OLi2Ti2 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the sixteenth O site, O is bonded to two Li and two Ti atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the seventeenth O site, O is bonded to two Li, one Ti, and one Fe atom to form a mixture of distorted edge and corner-sharing OLi2TiFe trigonal pyramids. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to three Ti and one Fe atom. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twentieth O site, O is bonded to two Li and two Ti atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the twenty-first O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with six OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twenty-second O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with seven OLi2Ti2 trigonal pyramids and edges with two OLi2Fe2 trigonal pyramids. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-fourth O site, O is bonded to two Li, one Ti, and one Fe atom to form OLi2TiFe trigonal pyramids that share corners with six OLi2Ti2 trigonal pyramids and edges with two OLi2Fe2 trigonal pyramids. In the twenty-fifth O site, O is bonded to two Li and two Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Ti, and one Fe atom. In the twenty-eighth O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with five OLi2Ti2 trigonal pyramids and edges with two OLi2TiFe trigonal pyramids. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn5(FeO6)2 by Materials Project

Li2Mn5(FeO6)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.02–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.02–2.12 Å. There are ten inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.22 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the sixth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. In the seventh Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.23 Å. In the eighth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. In the ninth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the tenth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.20+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.20+ and two Fe3+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn2Fe tetrahedra and an edgeedge with one OLiMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form OLiMn3 tetrahedra that share corners with five OLiMn2Fe tetrahedra and an edgeedge with one OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.20+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.20+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.20+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.20+ and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form OLiMn3 tetrahedra that share corners with five OLiMn2Fe tetrahedra and an edgeedge with one OLiMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn2Fe tetrahedra and an edgeedge with one OLiMn3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.20+ and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.20+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.20+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CoGe3O8 by Materials Project

Li2CoGe3O8 is Spinel-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. All Li–O bond lengths are 1.97 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six equivalent GeO6 octahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Li–O bond lengths. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There is three shorter (1.98 Å) and one longer (2.01 Å) Co–O bond length. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.86–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Co2+, and two equivalent Ge4+ atoms to form distorted OLiCoGe2 trigonal pyramids that share a cornercorner with one OCoGe3 tetrahedra, corners with nine OLiCoGe2 trigonal pyramids, an edgeedge with one OCoGe3 tetrahedra, and edges with two equivalent OLiCoGe2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ge4+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two equivalent Ge4+ atoms to form distorted OLi2Ge2 trigonal pyramids that share corners with two equivalent OCoGe3 tetrahedra, corners with nine OLiCoGe2 trigonal pyramids, and edges with two equivalent OLi2Ge2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Co2+ and three equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing OCoGe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiP4 by Materials Project

NiP4 is Sylvanite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNiP3 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.43 Å. In the second Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNiP3 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.37 Å. In the third Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNi2P2 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.43 Å. In the fourth Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNi2P2 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.37 Å. There are sixteen inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with nine PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. Both P–P bond lengths are 2.24 Å. In the second P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with eight PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are a spread of P–P bond distances ranging from 2.23–2.26 Å. In the third P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with nine PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are one shorter (2.22 Å) and one longer (2.30 Å) P–P bond lengths. In the fourth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with ten PNiP3 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are one shorter (2.22 Å) and one longer (2.25 Å) P–P bond lengths. In the fifth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with eight PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are one shorter (2.22 Å) and one longer (2.25 Å) P–P bond lengths. In the sixth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one Ni2+ and three P+0.50- atoms. There are a spread of P–P bond distances ranging from 2.23–2.30 Å. In the seventh P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with ten PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. The P–P bond length is 2.24 Å. In the eighth P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with ten PNiP3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. The P–P bond length is 2.24 Å. In the ninth P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with eight PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 55–74°. There are one shorter (2.23 Å) and one longer (2.26 Å) P–P bond lengths. In the tenth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with nine PNiP3 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. The P–P bond length is 2.24 Å. In the eleventh P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with nine PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 60–65°. In the twelfth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with ten PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. In the thirteenth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with eight PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. In the fourteenth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one Ni2+ and three P+0.50- atoms. The P–P bond length is 2.26 Å. In the fifteenth P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with ten PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. In the sixteenth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with ten PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3(BO5)2 by Materials Project

Li3V3(BO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Li–O bond distances ranging from 2.11–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Li–O bond distances ranging from 2.03–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Li–O bond distances ranging from 2.01–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are a spread of Li–O bond distances ranging from 2.03–2.32 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of V–O bond distances ranging from 1.81–2.09 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of V–O bond distances ranging from 1.79–2.17 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of V–O bond distances ranging from 1.91–2.13 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of V–O bond distances ranging from 1.67–2.13 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of V–O bond distances ranging from 1.80–2.13 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.48 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.48 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.48 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent V+3.67+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with three OLi3V2 square pyramids, a cornercorner with one OLi2V2 tetrahedra, corners with two equivalent OLi2V2 trigonal pyramids, and an edgeedge with one OLi2V3 square pyramid. In the second O2- site, O2- is bonded to one Li1+ and four V+3.67+ atoms to form OLiV4 square pyramids that share corners with two equivalent OLi3V2 square pyramids, a cornercorner with one OLi2V2 tetrahedra, corners with two equivalent OLiV3 trigonal pyramids, edges with three OLi3V2 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.67+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the ninth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.67+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi2V3 square pyramids, corners with two equivalent OLi2V2 trigonal pyramids, edges with three OLi2V3 square pyramids, and edges with three OLi2V2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted OLiV3 trigonal pyramids that share corners with three OLiV4 square pyramids, corners with two equivalent OLiV3 trigonal pyramids, and an edgeedge with one OLiV4 square pyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V+3.67+ atom. In the twelfth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.67+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi2V3 square pyramids, corners with two equivalent OLi2V2 tetrahedra, corners with three OLiV3 trigonal pyramids, edges with three OLi2V3 square pyramids, and an edgeedge with one OLi2V2 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent V+3.67+, and one B3+ atom to form distorted OLiV2B trigonal pyramids that share corners with two equivalent OLi2V3 square pyramids, corners with two equivalent OLiV2B trigonal pyramids, and edges with two equivalent OLi2V3 square pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.67+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded to three Li1+ and two equivalent V+3.67+ atoms to form distorted OLi3V2 square pyramids that share corners with two equivalent OLiV4 square pyramids, a cornercorner with one OLi2V2 trigonal pyramid, and edges with three OLi3V2 square pyramids. In the twentieth O2- site, O2- is bonded to two Li1+ and two equivalent V+3.67+ atoms to form distorted OLi2V2 tetrahedra that share corners with three OLiV4 square pyramids, corners with two equivalent OLi2V2 tetrahedra, a cornercorner with one OLi2V2 trigonal pyramid, and an edgeedge with one OLi2V3 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn3O5 by Materials Project

LiMn3O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.86 Å) and two longer (1.87 Å) Li–O bond length. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are four shorter (1.95 Å) and two longer (2.51 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.03 Å) and four longer (2.18 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Mn–O bond distances ranging from 1.96–2.34 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the second O2- site, O2- is bonded to five Mn3+ atoms to form OMn5 square pyramids that share corners with two equivalent OMn5 square pyramids, corners with four OLiMn3 tetrahedra, edges with three equivalent OMn5 square pyramids, and edges with four OLiMn3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form OLiMn3 tetrahedra that share corners with two equivalent OMn5 square pyramids, corners with seven OLiMn3 tetrahedra, edges with two equivalent OMn5 square pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra that share corners with seven OLiMn3 tetrahedra, edges with two equivalent OMn5 square pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OMn5 square pyramids, corners with seven OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn2O7 by Materials Project

Li8Mn2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.61 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, a cornercorner with one MnO4 tetrahedra, corners with three LiO4 trigonal pyramids, corners with three equivalent MnO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one MnO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, an edgeedge with one MnO4 trigonal pyramid, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.67 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one MnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent LiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, a cornercorner with one MnO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, corners with three LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.85–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, corners with two LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.84–1.99 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with five LiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.88–1.94 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn octahedra that share a cornercorner with one OLi5Mn octahedra, edges with four OLi5Mn octahedra, and an edgeedge with one OLi3Mn2 square pyramid. The corner-sharing octahedral tilt angles are 66°. In the second O2- site, O2- is bonded to three Li1+ and two Mn3+ atoms to form a mixture of corner and edge-sharing OLi3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 51°. In the third O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn octahedra that share corners with two OLi5Mn octahedra, a cornercorner with one OLi3Mn2 square pyramid, edges with two OLi5Mn octahedra, and edges with two equivalent OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 10–66°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Li1+ and one Mn3+ atom. In the fifth O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn octahedra that share a cornercorner with one OLi5Mn octahedra, edges with two equivalent OLi5Mn octahedra, and an edgeedge with one OLi3Mn2 square pyramid. The corner-sharing octahedral tilt angles are 10°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn3+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3V3Cr2O16 by Materials Project

Li4V3Cr2Mn3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four VO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.95–2.02 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 1.79–1.97 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.99 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 MnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 1.91–2.02 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.92–2.05 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 VO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Cr–O bond distances ranging from 2.02–2.13 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 MnO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Cr–O bond distances ranging from 2.01–2.11 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 1.91–2.15 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, two V5+, and one Cr+3.50+ atom to form distorted OLiV2Cr trigonal pyramids that share corners with four OLiMnV2 tetrahedra, edges with two OLiMnVCr tetrahedra, and an edgeedge with one OLiMnV2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two V5+, and one Mn2+ atom to form distorted OLiMnV2 trigonal pyramids that share corners with four OLiMnV2 tetrahedra, a cornercorner with one OLiMnVCr trigonal pyramid, edges with two OLiMnVCr tetrahedra, and an edgeedge with one OLiV2Cr trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, two V5+, and one Mn2+ atom to form distorted OLiMnV2 tetrahedra that share corners with four OLiMnVCr tetrahedra and corners with five OLiV2Cr trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn2+ atoms to form distorted corner-sharing OLiMn2V tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom to form distorted OLiMnVCr tetrahedra that share corners with three OLiMnV2 tetrahedra, a cornercorner with one OLiV2Cr trigonal pyramid, an edgeedge with one OLiMnVCr tetrahedra, and edges with two OLiV2Cr trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom to form distorted OLiMnVCr tetrahedra that share corners with three OLiMnV2 tetrahedra, a cornercorner with one OLiV2Cr trigonal pyramid, an edgeedge with one OLiMnVCr tetrahedra, and edges with two OLiV2Cr trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Cr+3.50+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom to form distorted OLiMnVCr trigonal pyramids that share corners with three OLiMn2V tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and an edgeedge with one OLiMnVCr tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom to form distorted OLiMnVCr tetrahedra that share corners with two equivalent OLiMn2V tetrahedra, corners with two OLiMnV2 trigonal pyramids, and an edgeedge with one OLiMnVCr trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two Mn2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9V12Fe7O48 by Materials Project

Li9V12Fe7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.14 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.03–2.29 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the fifth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the eighth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with two FeO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.14 Å. There are twelve inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–65°. There are a spread of V–O bond distances ranging from 1.73–1.80 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 31–62°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the fourth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. In the fifth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and a cornercorner with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of V–O bond distances ranging from 1.70–1.77 Å. In the sixth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–64°. There are a spread of V–O bond distances ranging from 1.73–1.87 Å. In the seventh V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with three FeO6 octahedra and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of V–O bond distances ranging from 1.71–1.78 Å. In the eighth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of V–O bond distances ranging from 1.72–1.80 Å. In the ninth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the tenth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–61°. There is three shorter (1.74 Å) and one longer (1.77 Å) V–O bond length. In the eleventh V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 31–60°. There is three shorter (1.74 Å) and one longer (1.77 Å) V–O bond length. In the twelfth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–65°. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 pentagonal pyramids that share corners with two LiO6 octahedra and corners with six VO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 1.96–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.03 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 1.95–2.05 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one V, and one Fe atom. In the second O site, O is bonded in a trigonal planar geometry to one Li, one V, and one Fe atom. In the third O site, O is bonded in a trigonal planar geometry to one Li, one V, and one Fe atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to two Li and one V atom. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Li and one V atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Li, one V, and one Fe atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to two Li and one V atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to two Li and one V atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one V and two Fe atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to one Li, one V, and one Fe atom. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to two Li and one V atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the twenty-ninth O site, O is bonded in a 3-coordinate g

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn7(PO4)6 by Materials Project

Mn7(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.57+ sites. In the first Mn+2.57+ site, Mn+2.57+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.39 Å. In the second Mn+2.57+ site, Mn+2.57+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with five PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Mn–O bond distances ranging from 2.03–2.21 Å. In the third Mn+2.57+ site, Mn+2.57+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the fourth Mn+2.57+ site, Mn+2.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six PO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mn–O bond distances ranging from 2.13–2.37 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–57°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MnO6 octahedra and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.57+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.57+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.57+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.57+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.57+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.57+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.57+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.57+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Co3Ni(PO4)4 by Materials Project

Li4Co3Ni(PO4)4 is Ilmenite-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 LiO6 octahedra that share corners with four CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two CoO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CoO6 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 51–67°. There are a spread of Co–O bond distances ranging from 2.08–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent NiO6 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 51–67°. There are a spread of Co–O bond distances ranging from 2.08–2.20 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CoO6 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 51–66°. There are a spread of Co–O bond distances ranging from 2.08–2.21 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CoO6 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 51–66°. There are a spread of Ni–O bond distances ranging from 2.07–2.17 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 NiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 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 four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two CoO6 octahedra, corners with two equivalent NiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co2+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ni2+, 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 Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co2+, one Ni2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2TiO5 by Materials Project

Lu2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Lu–O bond distances ranging from 2.23–2.28 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Lu–O bond distances ranging from 2.17–2.28 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight LuO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Ti–O bond distances ranging from 1.84–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with ten OLu4 tetrahedra and edges with three OLu3Ti tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLu3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Lu3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLu3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗