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DOE OSTI2020

Materials Data on LiCu5(PO4)2 by Materials Project

LiCu5(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with five CuO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with seven CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with seven CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.36 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.31 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra, corners with seven CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.06–2.17 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four CuO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.11–2.14 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.06–2.17 Å. In the sixth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with seven CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.33 Å. In the seventh Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.33 Å. In the eighth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra, corners with five CuO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.05–2.16 Å. In the ninth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two CuO4 tetrahedra, corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.09–2.19 Å. In the tenth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, corners with six CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.07–2.19 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 LiO4 tetrahedra, corners with ten CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There is two shorter (1.55 Å) and two longer (1.58 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 three LiO4 tetrahedra, corners with six CuO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with eight CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with eight CuO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted OLiCu2P tetrahedra that share corners with two OLiCu2P tetrahedra and corners with two equivalent OCu3P trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted OLiCu2P tetrahedra that share corners with six OLiCu2P tetrahedra and a cornercorner with one OCu3P trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing OCu3P trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted OLiCu2P tetrahedra that share corners with six OLiCu2P tetrahedra and a cornercorner with one OCu3P trigonal pyramid. In the sixteenth O2- site, O2- is bonded to three Cu1+ and one P5+ atom to form distorted OCu3P tetrahedra that share corners with two OLiCu2P tetrahedra and a cornercorner with one OCu3P trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Si5O18 by Materials Project

Ca8Si5O18 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with eight CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Ca–O bond distances ranging from 2.33–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four CaO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are two shorter (2.34 Å) and four longer (2.41 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with two SiO4 tetrahedra, edges with three CaO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–75°. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with five SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–75°. There are a spread of Ca–O bond distances ranging from 2.24–2.52 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.65 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CaO6 octahedra and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Si–O bond distances ranging from 1.63–1.73 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There is two shorter (1.61 Å) and two longer (1.68 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mn2P2(CO7)2 by Materials Project

Na3Mn2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.60 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 2.27–3.02 Å. In the third 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 2.26–2.90 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.01 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 1.25–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.34 Å. 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. 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 corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiCu3(PO4)4 by Materials Project

Li4TiCu3(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, corners with two PO4 tetrahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 2.04–2.51 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one CuO6 pentagonal pyramid, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 2.00–2.43 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Cu–O bond distances ranging from 2.14–2.36 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–77°. There are a spread of Cu–O bond distances ranging from 2.07–2.48 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Cu–O bond distances ranging from 2.08–2.44 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CuO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of P–O bond distances ranging from 1.54–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, an edgeedge with one TiO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three CuO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, an edgeedge with one CuO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu+1.33+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cu+1.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Cu+1.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta22(CuS12)3 by Materials Project

Ta22(CuS12)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-two inequivalent Ta+3.14+ sites. In the first Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. In the second Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.50 Å. In the third Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. In the fourth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.44–2.53 Å. In the fifth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.45–2.50 Å. In the sixth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the seventh Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ta–S bond distances ranging from 2.47–2.55 Å. In the eighth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the ninth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.47–2.58 Å. In the tenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ta–S bond distances ranging from 2.46–2.56 Å. In the eleventh Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the twelfth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.46–2.65 Å. In the thirteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.46–2.58 Å. In the fourteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.44–2.53 Å. In the fifteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ta–S bond distances ranging from 2.47–2.57 Å. In the sixteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ta–S bond distances ranging from 2.47–2.57 Å. In the seventeenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.47–2.58 Å. In the eighteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.46–2.65 Å. In the nineteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the twentieth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.46–2.58 Å. In the twenty-first Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ta–S bond distances ranging from 2.45–2.56 Å. In the twenty-second Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.35 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.35 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.36 Å. There are thirty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Ta+3.14+ and three Cu1+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three Ta+3.14+ and three Cu1+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.14+ and two equivalent Cu1+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the sixteenth S2- site, S2- is bonded to four Ta+3.14+ atoms to form distorted STa4 trigonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, corners with two equivalent STa4 trigonal pyramids, and edges with two equivalent STa6 pentagonal pyramids. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twentieth S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, edges with six STa6 pentagonal pyramids, and edges with two equivalent STa4 trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a 5-coordinate geometry to five Ta+3.14+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twenty-fourth S2- site, S2- is bonded to six Ta+3.14+ atoms to form a mixture of distorted edge and corner-sharing STa6 pentagonal pyramids. In the twenty-fifth S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share corners with two equivalent STa6 pentagonal pyramids, a cornercorner with one STa4 trigonal pyramid, and edges with seven STa6 pentagonal pyramids. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twenty-eighth S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share corners with two equivalent STa6 pentagonal pyramids, a cornercorner with one STa4 trigonal pyramid, and edges with seven STa6 pentagonal pyramids. In the twenty-ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry to five Ta+3.14+ atoms. In the thirty-first S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, edges with six STa6 pentagonal pyramids, and edges with two equivalent STa4 trigonal pyramids. In the thirty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the thirty-third S2- site, S2- is bonded to four Ta+3.14+ atoms to form distorted STa4 trigonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, corners with two equivalent STa4 trigonal pyramids, and edges with two equivalent STa6 pentagonal pyramids. In the thirty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSnBr3 by Materials Project

InIn15(SnBr3)16 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one indium molecule and one In15(SnBr3)16 framework. In the In15(SnBr3)16 framework, there are fifteen inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.44–3.50 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.08 Å) and one longer (3.13 Å) In–Br bond lengths. In the third In1+ site, In1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.45–3.55 Å. In the fourth In1+ site, In1+ is bonded in a 4-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.17–3.48 Å. In the fifth In1+ site, In1+ is bonded in a 2-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.06–3.48 Å. In the sixth In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.17–3.39 Å. In the seventh In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.16–3.41 Å. In the eighth In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.19–3.45 Å. In the ninth In1+ site, In1+ is bonded in a 1-coordinate geometry to seven Br1- atoms. There are a spread of In–Br bond distances ranging from 3.38–3.59 Å. In the tenth In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.22–3.46 Å. In the eleventh In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.15 Å) and one longer (3.22 Å) In–Br bond lengths. In the twelfth In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.21 Å) and one longer (3.27 Å) In–Br bond lengths. In the thirteenth In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.08 Å) and one longer (3.15 Å) In–Br bond lengths. In the fourteenth In1+ site, In1+ is bonded in a 2-coordinate geometry to eight Br1- atoms. There are a spread of In–Br bond distances ranging from 3.18–3.54 Å. In the fifteenth In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.10 Å) and one longer (3.14 Å) In–Br bond lengths. There are sixteen inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three Br1- atoms. There are one shorter (2.72 Å) and two longer (2.85 Å) Sn–Br bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.76–3.19 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.77–3.14 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (2.73 Å) and one longer (2.98 Å) Sn–Br bond lengths. In the fifth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.75–3.16 Å. In the sixth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.82–3.18 Å. In the seventh Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.80–3.26 Å. In the eighth Sn2+ site, Sn2+ is bonded in a square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.76–3.16 Å. In the ninth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.70–3.21 Å. In the tenth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.71–3.21 Å. In the eleventh Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.76–3.27 Å. In the twelfth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.80–3.18 Å. In the thirteenth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.78–3.34 Å. In the fourteenth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to three Br1- atoms. There are two shorter (2.72 Å) and one longer (3.09 Å) Sn–Br bond lengths. In the fifteenth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.79–3.19 Å. In the sixteenth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.74–3.31 Å. There are forty-eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one In1+ and one Sn2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one In1+ and one Sn2+ atom. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sn2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two In1+ and one Sn2+ atom. In the ninth Br1- site, Br1- is bonded in a 1-coordinate geometry to two In1+ and one Sn2+ atom. In the tenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the eleventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sn2+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the fourteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the fifteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the sixteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the seventeenth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the eighteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the nineteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ and two Sn2+ atoms. In the twentieth Br1- site, Br1- is bonded in a tetrahedral geometry to two In1+ and two Sn2+ atoms. In the twenty-first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the twenty-second Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the twenty-third Br1- site, Br1- is bonded in a distorted water-like geometry to one In1+ and two Sn2+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a single-bond geometry to one In1+ and one Sn2+ atom. In the twenty-fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the twenty-sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the twenty-seventh Br1- site, Br1- is bonded in a distorted water-like geometry to two Sn2+ atoms. In the twenty-eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the twenty-ninth Br1- site, Br1- is bonded in a distorted tetrahedral geometry to two In1+ and two Sn2+ atoms. In the thirtieth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the thirty-first Br1- site, Br1- is bonded in a distorted single-bond geometry to two In1+ and one Sn2+ atom. In the thirty-second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the thirty-third Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the thirty-fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the thirty-fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the thirty-sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the thirty-seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the thirty-eighth Br1- site, Br1- is bonded in a bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the thirty-ninth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the fortieth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the forty-first Br1- site, Br1- is bonded in a 1-coordinate geometry to two In1+ and one Sn2+ atom. In the forty-second Br1- site, Br1- is bonded in an L-shaped geometry to two Sn2+ atoms. In the forty-third Br1- site, Br1- is bonded in a distorted single-bond geometry to two In1+ and one Sn2+ atom. In the forty-fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two In1+ and one Sn2+ atom. In the forty-fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ and one Sn2+ atom. In the forty-sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the forty-seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the forty-eighth Br1- site, Br1- is bonded in a single-bond geometry to one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(BO3)2 by Materials Project

LiFe2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.01–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.17 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.69 Å. There are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.13 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.25 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.26 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.23 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.12 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.28 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.50+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3Ni(PO4)4 by Materials Project

Li4Fe3Ni(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 FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 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 58–69°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent FeO6 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 53–68°. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 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 51–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.25 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent FeO6 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 53–68°. There are a spread of Fe–O bond distances ranging from 2.09–2.27 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent FeO6 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 Ni–O bond distances ranging from 2.07–2.20 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two FeO6 octahedra, corners with two equivalent NiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 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 1.54–1.57 Å. In the fourth 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 FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 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 Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe2+, one Ni2+, 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 Fe2+, 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 Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, 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 Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Cu(PO4)4 by Materials Project

Li4V3Cu(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 VO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two VO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. There are three inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 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 53–68°. There are a spread of V–O bond distances ranging from 2.16–2.22 Å. In the second V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of V–O bond distances ranging from 2.08–2.19 Å. In the third V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 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 53–66°. There are a spread of V–O bond distances ranging from 2.16–2.22 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 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 50–72°. There are a spread of Cu–O bond distances ranging from 2.09–2.42 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two VO6 octahedra, corners with two equivalent CuO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four VO6 octahedra, an edgeedge with one VO6 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 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. 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 a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one VO6 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. 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 V+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+2.33+, one Cu1+, 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 V+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V+2.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+2.33+, one Cu1+, 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 V+2.33+, 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 V+2.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+2.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3Cu(PO4)4 by Materials Project

Li4Cr3Cu(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CrO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one CuO6 pentagonal pyramid, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. There are a spread of Li–O bond distances ranging from 2.14–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two CrO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Li–O bond distances ranging from 2.15–2.26 Å. There are three inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 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 54–73°. There are a spread of Cr–O bond distances ranging from 2.06–2.34 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Cr–O bond distances ranging from 2.04–2.25 Å. In the third Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 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 54–71°. There are a spread of Cr–O bond distances ranging from 2.07–2.35 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 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 51–74°. There are a spread of Cu–O bond distances ranging from 2.04–2.39 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two CrO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three CrO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–56°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. 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 three CrO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. 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 Cr+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+2.33+, one Cu1+, 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 Cr+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+2.33+, one Cu1+, 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 Cr+2.33+, 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 Cr+2.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+2.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnVP2(HO5)2 by Materials Project

Li2VMnP2(HO5)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 five O2- atoms to form distorted LiO5 square pyramids that share corners with two VO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–O bond distances ranging from 2.01–2.18 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 VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two VO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 2.01–2.08 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 2.02–2.08 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO5 square pyramids, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–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 MnO6 octahedra, corners with three LiO5 square pyramids, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.97–2.16 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.98–2.16 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with two MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–56°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 39–53°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two V4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Mn2+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Mn2+, and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two V4+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y8Cu3(GeS7)3 by Materials Project

Y8Cu3(GeS7)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.08 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.78–3.33 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.24 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.29 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–3.38 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.72–3.25 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.78–3.35 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.37 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.18–2.26 Å. In the third Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Cu–S bond lengths. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.17–2.26 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. There are twenty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the tenth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3OF8 by Materials Project

Li4Mn3OF8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two MnOF5 octahedra, corners with two equivalent MnOF5 pentagonal pyramids, corners with three LiOF3 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, and an edgeedge with one MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–65°. There are a spread of Li–F bond distances ranging from 1.84–1.91 Å. In the second Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share a cornercorner with one MnO2F4 octahedra, corners with two equivalent MnOF5 pentagonal pyramids, corners with four LiF4 tetrahedra, and an edgeedge with one MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 72°. The Li–O bond length is 1.86 Å. There is two shorter (1.88 Å) and one longer (1.93 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four MnOF5 octahedra, corners with two LiOF3 tetrahedra, and a cornercorner with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 37–77°. There are a spread of Li–F bond distances ranging from 1.85–1.91 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent MnOF5 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Li–F bond distances ranging from 1.84–1.93 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.92 Å. In the sixth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 trigonal pyramids that share corners with two MnOF5 octahedra, corners with four LiF4 tetrahedra, and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 68–71°. The Li–O bond length is 1.86 Å. There is two shorter (1.88 Å) and one longer (1.94 Å) Li–F bond length. In the seventh Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 tetrahedra that share a cornercorner with one MnO2F4 octahedra, corners with four LiOF3 tetrahedra, and an edgeedge with one MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 73°. The Li–O bond length is 1.86 Å. There are a spread of Li–F bond distances ranging from 1.88–1.94 Å. In the eighth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Li–F bond length. In the ninth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with two equivalent MnOF5 octahedra, corners with two LiF4 tetrahedra, and a cornercorner with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 70–80°. There are a spread of Li–F bond distances ranging from 1.86–1.97 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnOF5 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–74°. There are a spread of Li–F bond distances ranging from 1.83–1.95 Å. In the eleventh Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one MnO2F4 octahedra, corners with two equivalent MnOF5 pentagonal pyramids, and corners with four LiOF3 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Li–F bond distances ranging from 1.85–1.88 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two MnOF5 octahedra, corners with two equivalent MnOF5 pentagonal pyramids, corners with three LiF4 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, and an edgeedge with one MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Li–F bond distances ranging from 1.86–1.89 Å. There are nine inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Mn–O bond length is 2.06 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.50 Å. In the second Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share a cornercorner with one MnO2F4 octahedra, a cornercorner with one MnOF5 pentagonal pyramid, corners with six LiF4 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, an edgeedge with one MnOF5 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedral tilt angles are 62°. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.50 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.55 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Mn–O bond length is 2.11 Å. There are a spread of Mn–F bond distances ranging from 2.22–2.75 Å. In the fifth Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 pentagonal pyramids that share corners with three MnOF5 octahedra and corners with eight LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.21–2.25 Å. In the sixth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.11 Å. There are a spread of Mn–F bond distances ranging from 2.19–2.46 Å. In the seventh Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share a cornercorner with one MnOF5 pentagonal pyramid, corners with six LiF4 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, an edgeedge with one MnOF5 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiOF3 trigonal pyramid. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.51 Å. In the eighth Mn2+ site, Mn2+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share a cornercorner with one MnOF5 octahedra, a cornercorner with one MnOF5 pentagonal pyramid, corners with seven LiOF3 tetrahedra, and edges with two LiOF3 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are one shorter (2.09 Å) and one longer (2.10 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.20–2.49 Å. In the ninth Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.09–2.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn2+ atoms to form OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three FLi2Mn2 tetrahedra, and an edgeedge with one FLi2Mn2 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Mn2+ atoms to form OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra and corners with three FLi2Mn2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Mn2+ atoms to form OLiMn3 tetrahedra that share corners with three FLi2Mn2 tetrahedra. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, a cornercorner with one FLi2Mn2 tetrahedra, and an edgeedge with one OLiMn3 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with three OLiMn3 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms. In the eleventh F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with two OLiMn3 tetrahedra. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and two Mn2+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Mn2+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and three Mn2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom. In the eighteenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom. In the nineteenth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with two OLiMn3 tetrahedra. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two Mn2+ atoms. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two Mn2+ atoms. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the twenty-fourth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form FLi2Mn2 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra and a cornercorner with one FLi2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8MnFe7(BO3)8 by Materials Project

Li8MnFe7(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are three shorter (1.96 Å) and one longer (2.04 Å) Li–O bond lengths. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.45 Å. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.44 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.41 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.42 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.38 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.44 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.43 Å. In the seventh Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 trigonal pyramids, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.37 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the 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 1.38–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the eighth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn6(BO3)6 by Materials Project

Li5Mn6(BO3)6 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 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. There are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.26 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.34 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.11 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.35 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.28 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.11–2.29 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.17+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.17+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.17+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.17+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.17+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.17+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.35 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. There are twelve inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.24 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.24 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.54 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.01–2.30 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. In the ninth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.15 Å. In the tenth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.00–2.18 Å. In the eleventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. In the twelfth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.25 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the twelfth 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 1.36–1.45 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VF6 by Materials Project

Li3VF6 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.41 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with three equivalent VF6 octahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.41 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share edges with three equivalent LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.96–1.98 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V23Se40 by Materials Project

V23Se40 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent V+3.48+ sites. In the first V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.40–2.72 Å. In the second V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–Se bond distances ranging from 2.51–2.60 Å. In the third V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–Se bond distances ranging from 2.46–2.66 Å. In the fourth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–Se bond distances ranging from 2.47–2.62 Å. In the fifth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are one shorter (2.56 Å) and five longer (2.58 Å) V–Se bond lengths. In the sixth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are five shorter (2.53 Å) and one longer (2.59 Å) V–Se bond lengths. In the seventh V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.41–2.71 Å. In the eighth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form edge-sharing VSe6 octahedra. All V–Se bond lengths are 2.54 Å. In the ninth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–Se bond distances ranging from 2.46–2.62 Å. In the tenth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–Se bond distances ranging from 2.50–2.57 Å. In the eleventh V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.39–2.71 Å. In the twelfth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.54 Å) and four longer (2.58 Å) V–Se bond lengths. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three V+3.48+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four V+3.48+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V+3.48+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.48+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V+3.48+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.48+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.48+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the eighteenth Se2- site, Se2- is bonded to four V+3.48+ atoms to form distorted corner-sharing SeV4 trigonal pyramids. In the nineteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.48+ atoms. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V+3.48+ atoms.

36 MATERIALS SCIENCE↗