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DOE OSTI2020

Materials Data on Li3Fe(PO4)2 by Materials Project

Li3Fe(PO4)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 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.05–2.43 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.05–2.39 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.05–2.41 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. There are a spread of Li–O bond distances ranging from 2.03–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. There are a spread of Li–O bond distances ranging from 2.03–2.05 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, corners with two LiO4 trigonal pyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, corners with two LiO4 trigonal pyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.16 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 three equivalent FeO6 octahedra, corners with five LiO5 trigonal bipyramids, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with five LiO5 trigonal bipyramids, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 35–62°. 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 corners with three equivalent FeO6 octahedra, corners with five LiO5 trigonal bipyramids, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 35–62°. 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 corners with three equivalent FeO6 octahedra, corners with five LiO5 trigonal bipyramids, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and one P5+ atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one P5+ atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Fe3+, and one P5+ atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+, one Fe3+, and one P5+ atom to form distorted corner-sharing OLi2FeP trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ca8Nb12O40 by Materials Project

Li7Ca8Nb12O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four NbO6 octahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 71–73°. There are a spread of Li–O bond distances ranging from 2.09–2.12 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two NbO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two NbO6 octahedra, and edges with four LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two NbO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two NbO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four NbO6 octahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 71–73°. There are one shorter (2.09 Å) and three longer (2.11 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two NbO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two NbO6 octahedra, and edges with four LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two NbO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two NbO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–O bond distances ranging from 1.97–2.32 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four NbO6 octahedra and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.74 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.58 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.59 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.65 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.65 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.51 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.74 Å. There are twelve inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–35°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the third Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. In the fourth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the fifth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–35°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the sixth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. In the seventh Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the eighth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–35°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the ninth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the tenth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. In the eleventh Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–35°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the twelfth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Nb+4.75+ atom to form distorted OLi4Nb trigonal bipyramids that share a cornercorner with one OCa2Nb2 tetrahedra, corners with four equivalent OLi4Nb trigonal bipyramids, and edges with four OLi4Nb trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Nb+4.75+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Nb+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Nb+4.75+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb+4.75+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb+4.75+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb+4.75+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Nb+4.75+ atoms to form distorted corner-sharing OCa2Nb2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ca2+, and two Nb+4.75+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb+4.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Nb+4.75+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Nb+4.75+ atoms. In the nineteenth O2- site, O2- is bonded to four Li1+ and one Nb+4.75+ atom to form distorted OLi4Nb trigonal bipyramids that share a cornercorner with one OCa2Nb2 tetrahedra, corners with four equivalent OLi4Nb trigonal bipyramids, and edges with four OLi4Nb trigonal bipyramids. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Nb+4.75+ atom. In the twenty-first O2- site, O2- is bonded to four Li1+ and one Nb+4.75+ atom to form distorted OLi4Nb trigonal bipyramids that share a cornercorner with one OCa2Nb2 tetrahedra, corners with four equivalent OLi4Nb trigonal bipyramids, and edges with four OLi4Nb trigonal bipyramids. In the twenty-second O2- site, O2- is bonded to three Li1+ and one Nb+4.75+ atom to form distorted OLi3Nb trigonal pyramids that share a cornercorner with one OCa2Nb2 tetrahedra and corners with three equivalent OLi3Nb trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Nb+4.75+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Nb+4.75+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.75+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Ca2+ and two Nb+4.75+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu3(PO4)2 by Materials Project

Li3Cu3(PO4)2 is beta beryllia-derived structured and 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 LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five CuO4 tetrahedra. 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 tetrahedra that share corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.11 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.13 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 2.02–2.19 Å. In the third 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 2.02–2.17 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.06–2.13 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.12 Å. In the sixth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.09–2.14 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 five LiO4 tetrahedra and corners with seven CuO4 tetrahedra. 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 five CuO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CuO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five LiO4 tetrahedra and corners with seven CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the fifth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the seventh O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form corner-sharing OLi2CuP tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. 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 one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. 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 corner-sharing OLiCu2P tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2(PO4)3 by Materials Project

Li3Fe2(PO4)3 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 in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.68 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.43 Å. In the third Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.92 Å) and one longer (1.93 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.38 Å) Li–O bond lengths. In the fifth 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 1.99–2.73 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.70 Å. In the seventh 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 2.00–2.70 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. Both Li–O bond lengths are 1.91 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. In the eleventh 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 1.97–2.75 Å. In the twelfth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.71 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. In the seventh Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. 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 FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi19O30 by Materials Project

Bi19O30 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are fourteen inequivalent Bi+3.16+ sites. In the first Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the second Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. In the third Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.66 Å. In the fourth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.69 Å. In the fifth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. In the sixth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the seventh Bi+3.16+ site, Bi+3.16+ is bonded to four O2- atoms to form corner-sharing BiO4 tetrahedra. All Bi–O bond lengths are 2.05 Å. In the eighth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.60 Å. In the ninth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.71 Å. In the tenth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.67 Å. In the eleventh Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.73 Å. In the twelfth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.71 Å. In the thirteenth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.64 Å. In the fourteenth Bi+3.16+ site, Bi+3.16+ is bonded to four O2- atoms to form corner-sharing BiO4 tetrahedra. There are one shorter (2.04 Å) and three longer (2.05 Å) Bi–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.16+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.16+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.16+ atoms. In the sixth O2- site, O2- is bonded to four Bi+3.16+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.16+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.16+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.16+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.16+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.16+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.16+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.16+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.16+ atoms. In the twenty-first O2- site, O2- is bonded to four Bi+3.16+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Bi+3.16+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.16+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.16+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(Bi19O30)2 by Materials Project

Bi38ZnO60 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve BiO5 square pyramids. There are three shorter (2.03 Å) and one longer (2.05 Å) Zn–O bond lengths. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.67 Å. In the second Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. In the third Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.69 Å. In the fourth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.72 Å. In the fifth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the sixth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the seventh Bi site, Bi is bonded to four O atoms to form corner-sharing BiO4 tetrahedra. There are one shorter (2.04 Å) and three longer (2.05 Å) Bi–O bond lengths. In the eighth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.69 Å. In the ninth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. In the tenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.66 Å. In the eleventh Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.71 Å. In the twelfth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.64 Å. In the thirteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the fourteenth Bi site, Bi is bonded to four O atoms to form corner-sharing BiO4 tetrahedra. There are three shorter (2.04 Å) and one longer (2.05 Å) Bi–O bond lengths. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the second O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded to four Bi atoms to form distorted corner-sharing OBi4 tetrahedra. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twelfth O site, O is bonded to one Zn and three Bi atoms to form corner-sharing OZnBi3 tetrahedra. In the thirteenth O site, O is bonded to four Bi atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the nineteenth O site, O is bonded in a trigonal planar geometry to three equivalent Bi atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three equivalent Bi atoms. In the twenty-first O site, O is bonded to four Bi atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-second O site, O is bonded to four Bi atoms to form corner-sharing OBi4 tetrahedra. In the twenty-third O site, O is bonded to one Zn and three equivalent Bi atoms to form corner-sharing OZnBi3 tetrahedra. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to three equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3FeOF3 by Materials Project

Li3FeOF3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF6 octahedra, edges with two equivalent FeO3F3 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Li–F bond distances ranging from 2.01–2.12 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two FeO3F3 octahedra, corners with four LiF6 octahedra, and edges with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–F bond distances ranging from 2.00–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiF6 octahedra, corners with four FeO3F3 octahedra, edges with six LiO4F2 octahedra, and edges with six FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are two shorter (2.10 Å) and two longer (2.12 Å) Li–O bond lengths. There are one shorter (2.26 Å) and one longer (2.27 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with three LiF6 octahedra, corners with three FeO3F3 octahedra, edges with three equivalent FeO3F3 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 2.11–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF6 octahedra, edges with two equivalent FeO3F3 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Li–F bond distances ranging from 2.02–2.11 Å. In the sixth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with three LiF6 octahedra, corners with three FeO3F3 octahedra, edges with three equivalent FeO3F3 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 2.12–2.17 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with six LiF6 octahedra, edges with four FeO3F3 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Fe–O bond distances ranging from 2.05–2.14 Å. There are one shorter (2.23 Å) and two longer (2.25 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with six LiF6 octahedra, edges with four FeO3F3 octahedra, and edges with eight LiF6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Fe–O bond distances ranging from 2.05–2.14 Å. There are two shorter (2.24 Å) and one longer (2.25 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe2+ atoms to form OLi3Fe3 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi5Fe octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+ and three Fe2+ atoms to form OLi3Fe3 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi6 octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi5Fe octahedra, and edges with twelve FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi6 octahedra, edges with two equivalent OLi3Fe3 octahedra, and edges with ten FLi6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third F1- site, F1- is bonded to four Li1+ and two equivalent Fe2+ atoms to form FLi4Fe2 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi6 octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi6 octahedra, and edges with twelve FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi5Fe octahedra, edges with two equivalent OLi3Fe3 octahedra, and edges with ten FLi6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the sixth F1- site, F1- is bonded to four Li1+ and two equivalent Fe2+ atoms to form FLi4Fe2 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi5Fe octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form ZrN3O3 octahedra that share corners with six ZrN2O4 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are one shorter (2.12 Å) and two longer (2.15 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.24–2.27 Å. In the second Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are one shorter (2.09 Å) and one longer (2.17 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.13–2.23 Å. In the third Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Zr–N bond distances ranging from 2.14–2.19 Å. There are a spread of Zr–O bond distances ranging from 2.18–2.24 Å. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN5O octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.31 Å) and one longer (2.38 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Zr–N bond distances ranging from 2.13–2.31 Å. There are one shorter (2.22 Å) and one longer (2.24 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.15–2.23 Å. The Zr–O bond length is 2.33 Å. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN2O4 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Zr–N bond distances ranging from 2.13–2.28 Å. There are one shorter (2.24 Å) and one longer (2.27 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Zr–N bond distances ranging from 2.14–2.24 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (2.16 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.22 Å. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with six ZrN2O4 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.25 Å) and one longer (2.31 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Zr–N bond distances ranging from 2.12–2.20 Å. There are one shorter (2.25 Å) and one longer (2.33 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.16–2.24 Å. The Zr–O bond length is 2.38 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Zr–N bond distances ranging from 2.15–2.21 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Zr–O bond lengths. In the fourteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Zr–N bond distances ranging from 2.14–2.23 Å. There are one shorter (2.24 Å) and one longer (2.33 Å) Zr–O bond lengths. In the fifteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN2O4 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Zr–N bond distances ranging from 2.15–2.27 Å. The Zr–O bond length is 2.26 Å. In the sixteenth Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Zr–N bond distances ranging from 2.19–2.30 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with three NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with eight NZr4 trigonal pyramids, and edges with four OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with three NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with three NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with five OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with eight NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, edges with two NZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuBO3 by Materials Project

LiCuBO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.17 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.05–2.41 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. There are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.51 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.59 Å. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.05 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.11 Å. In the fifth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two equivalent CuO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.04 Å. In the sixth Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.05 Å. In the seventh Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two equivalent CuO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.03 Å. In the eighth Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two equivalent CuO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.09 Å. In the ninth Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.03 Å. There are nine inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 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 (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the 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 1.37–1.40 Å. In the sixth 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 seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. 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 1.37–1.40 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, two Cu2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, two Cu2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share corners with five OLiCu2B tetrahedra and corners with two equivalent OLi2CuB trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share corners with three OLiCu2B tetrahedra and corners with two equivalent OLi2CuB trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13V24O52 by Materials Project

Li13V24O52 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two LiO5 square pyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the second Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the third Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. In the fourth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the fifth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.06 Å. In the sixth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share a cornercorner with one VO6 octahedra, corners with two LiO5 square pyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the seventh Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share a cornercorner with one VO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the eighth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with three LiO5 square pyramids, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.14 Å. In the ninth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two LiO5 square pyramids and edges with five VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the tenth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two LiO5 square pyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the eleventh Li site, Li is bonded to five O atoms to form a mixture of edge and corner-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the twelfth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with three LiO5 square pyramids, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the thirteenth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two LiO5 square pyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. There are twenty-four inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the second V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two VO6 octahedra, a cornercorner with one LiO5 square pyramid, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of V–O bond distances ranging from 1.72–2.14 Å. In the third V site, V is bonded to six O atoms to form VO6 octahedra that share corners with four VO6 octahedra, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of V–O bond distances ranging from 1.85–2.10 Å. In the fourth V site, V is bonded to six O atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of V–O bond distances ranging from 1.87–2.15 Å. In the fifth V site, V is bonded to six O atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of V–O bond distances ranging from 1.91–2.08 Å. In the sixth V site, V is bonded to six O atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of V–O bond distances ranging from 1.93–2.14 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.23 Å. In the eighth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the ninth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.36 Å. In the tenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.37 Å. In the eleventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.36 Å. In the twelfth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.27 Å. In the thirteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.35 Å. In the fourteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.34 Å. In the fifteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.35 Å. In the sixteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.36 Å. In the seventeenth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two VO6 octahedra, a cornercorner with one LiO5 square pyramid, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of V–O bond distances ranging from 1.73–2.14 Å. In the eighteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.21 Å. In the nineteenth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with four VO6 octahedra, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of V–O bond distances ranging from 1.92–2.08 Å. In the twentieth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with three VO6 octahedra, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of V–O bond distances ranging from 1.90–2.10 Å. In the twenty-first V site, V is bonded to six O atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of V–O bond distances ranging from 1.97–2.05 Å. In the twenty-second V site, V is bonded to six O atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of V–O bond distances ranging from 1.89–2.10 Å. In the twenty-third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.21 Å. In the twenty-fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.22 Å. There are fifty-two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two V atoms. In the second O site, O is bonded to two Li and three V atoms to form corner-sharing OLi2V3 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li and three V atoms. In the fourth O site, O is bonded in a square co-planar geometry to one Li and three V atoms. In the fifth O site, O is bonded to two Li and three V atoms to form OLi2V3 square pyramids that share a cornercorner with one OLi3V3 octahedra, corners with three OLiV4 trigonal bipyramids, an edgeedge with one OLi2V3 square pyramid, and edges with seven OLiV4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. In the sixth O site, O is bonded to two Li and three V atoms to form OLi2V3 trigonal bipyramids that share a cornercorner with one OLi2V3 square pyramid, corners with three OLi2V3 trigonal bipyramids, edges with two OLi2V3 square pyramids, and edges with six OLiV4 trigonal bipyramids. In the seventh O site, O is bonded in a linear geometry to two V atoms. In the eighth O site, O is bonded in a T-shaped geometry to one Li and two V atoms. In the ninth O site, O is bonded in a linear geometry to two V atoms. In the tenth O site, O is bonded in a linear geometry to two V atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to two Li and two V atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two V atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two V atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two V atoms. In the fifteenth O site, O is bonded to two Li and three V atoms to form OLi2V3 trigonal bipyramids that share corners with four OLiV4 trigonal bipyramids, an edgeedge with one OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and edges with four OLiV4 trigonal bipyramids. In the sixteenth O site, O is bonded to two Li and three V atoms to form OLi2V3 trigonal bipyramids that share a cornercorner with one OLi2V3 square pyramid, corners with three OLiV4 trigonal bipyramids, an edgeedge with one OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and edges with four OLiV4 trigonal bipyramids. In the seventeenth O site, O is bonded to two Li and three V atoms to form OLi2V3 trigonal bipyramids that share a cornercorner with one OLi3V3 octahedra, corners with three OLiV4 trigonal bipyramids, edges with two OLi2V3 square pyramids, and edges with six OLiV4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. In the eighteenth O site, O is bonded to two Li and three V atoms to form OLi2V3 square pyramids that share a cornercorner with one OLi2V3 square pyramid, corners with three OLi2V3 trigonal bipyramids, an edgeedge with one OLi2V3 square pyramid, and edges with seven OLiV4 trigonal bipyramids. In the nineteenth O site, O is bonded to two Li and three V atoms to form OLi2V3 trigonal bipyramids that share corners with two OLi2V3 square pyramids, corners with two OLi2V3 trigonal bipyramids, and edges with eight OLiV4 trigonal bipyramids. In the twentieth O site, O is bonded to two Li and three V atoms to form OLi2V3 square pyramids that share corners with two OLi2V3 square pyramids, corners with two OLi2V3 trigonal bipyramids, an edgeedge with one OLi3V3 octahedra, and edges with seven OLiV4 trigonal bipyramids. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to one Li and three V atoms. In the twenty-second O site, O is bonded in a T-shaped geometry to one Li and two V atoms. In the twent

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. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.14 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 1.87–2.10 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted 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 1.89–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, 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 1.90–2.04 Å. In the sixth 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 1.90–2.29 Å. There are twelve inequivalent Mn+2.50+ sites. In the first 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 2.03–2.33 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.27 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.21 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. In the fifth 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 2.06–2.22 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three 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 2.03–2.23 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.99–2.03 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.01–2.58 Å. In the ninth 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 and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.10 Å. In the tenth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. In the eleventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 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 2.09–2.38 Å. In the twelfth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.98–2.10 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 is one shorter (1.35 Å) and two longer (1.42 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 1.34–1.41 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 1.34–1.41 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 1.34–1.43 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the 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 1.34–1.41 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 1.35–1.41 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 1.36–1.40 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 1.33–1.44 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. 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 1.36–1.43 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twentieth 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-first 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-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, 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 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu3(PO4)2 by Materials Project

Li3Cu3(PO4)2 is beta beryllia-derived structured and 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 LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.12 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 2.04–2.22 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.06–2.14 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 PO4 tetrahedra, and corners with five CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.16 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.13 Å. In the sixth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.10–2.14 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 five LiO4 tetrahedra and corners with seven CuO4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CuO4 tetrahedra and corners with seven LiO4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.57 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 five LiO4 tetrahedra and corners with seven CuO4 tetrahedra. There is three shorter (1.56 Å) and one 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 five CuO4 tetrahedra and corners with seven LiO4 tetrahedra. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids. 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 to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted OLi2CuP tetrahedra that share corners with nine OLiCu2P tetrahedra and a cornercorner with one OLi2CuP trigonal pyramid. In the eighth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fourteenth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted OLiCu2P tetrahedra that share corners with eight OLiCu2P tetrahedra and a cornercorner with one OLi2CuP trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–54°. The Ti–N bond length is 2.01 Å. There are a spread of Ti–O bond distances ranging from 1.80–2.18 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. The Ti–N bond length is 1.97 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.03 Å) and one longer (2.06 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.92–2.18 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.18 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.94 Å) and one longer (2.02 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. The Ti–N bond length is 1.92 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.02 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.94–2.19 Å. In the tenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–54°. The Ti–N bond length is 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.78–2.18 Å. In the eleventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. The Ti–N bond length is 2.17 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the twelfth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. The Ti–N bond length is 1.91 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the thirteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. Both Ti–N bond lengths are 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.94–2.18 Å. In the fourteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the fifteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 2.13 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the sixteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.17 Å. In the seventeenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.95 Å) and one longer (2.03 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. In the second N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the fourth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. In the sixth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the third O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the fourteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the nineteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-second O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.19 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. The Ti–N bond length is 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.17 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. The Ti–N bond length is 2.15 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.01 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.92–2.18 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–55°. The Ti–N bond length is 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.19 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. The Ti–N bond length is 1.91 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. The Ti–N bond length is 2.15 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the tenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the eleventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.18 Å. In the twelfth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.96 Å) and one longer (2.01 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.94–2.18 Å. In the thirteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. Both Ti–N bond lengths are 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.93–2.18 Å. In the fourteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.03 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.94–2.18 Å. In the fifteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.96 Å) and one longer (2.00 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.96–2.17 Å. In the sixteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–53°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the seventeenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. The Ti–N bond length is 2.00 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. In the third N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the sixth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the fourteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventeenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-first O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-third O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–55°. The Ti–N bond length is 2.02 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.19 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.01 Å) and one longer (2.06 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.91–2.18 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–50°. The Ti–N bond length is 1.96 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.95 Å) and one longer (2.02 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–50°. The Ti–N bond length is 2.16 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. The Ti–N bond length is 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.17 Å. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.92 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. In the tenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–53°. The Ti–N bond length is 2.01 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the eleventh Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.03 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.18 Å. In the twelfth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.91 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the thirteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 2.14 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the fourteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the fifteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.95 Å) and one longer (2.03 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the sixteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the seventeenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.01 Å) and one longer (2.06 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.19 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. In the third N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the third O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the eighteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–54°. The Ti–N bond length is 2.02 Å. There are a spread of Ti–O bond distances ranging from 1.80–2.18 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. Both Ti–N bond lengths are 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.93–2.19 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. The Ti–N bond length is 1.91 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.17 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.18 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.02 Å) and one longer (2.06 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 2.13 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.95 Å) and one longer (2.02 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the tenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the eleventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–54°. The Ti–N bond length is 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.78–2.18 Å. In the twelfth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. The Ti–N bond length is 1.92 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.16 Å. In the thirteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. The Ti–N bond length is 2.17 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the fourteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.94–2.18 Å. In the fifteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.19 Å. In the sixteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.95 Å) and one longer (2.01 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the seventeenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two NTi4 trigonal pyramids, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the third N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two NTi4 trigonal pyramids, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with two NTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the eighteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twentieth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are 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 Li3Mn4(BO3)4 by Materials Project

Li3Mn4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, 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 1.89–2.11 Å. In the second 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 1.90–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, 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 1.93–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, 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 1.93–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, 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 1.93–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, 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 1.87–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.30 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, 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 1.94–2.10 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. There are twelve inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ 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 1.95–2.07 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three 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 1.94–2.20 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two 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 2.07–2.31 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.40 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three 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 2.09–2.32 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three 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 2.03–2.26 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three 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 2.07–2.38 Å. In the ninth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two 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 2.03–2.29 Å. In the tenth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.11–2.23 Å. In the eleventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.22 Å. In the twelfth Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.64 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 1.35–1.44 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 1.36–1.42 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 1.37–1.43 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 1.36–1.43 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 1.36–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. 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 1.36–1.41 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. 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 1.36–1.41 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 1.38–1.40 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 1.35–1.41 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the thirty-second O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the thirty-third O2- site, O2- is bonded in a distorted

36 MATERIALS SCIENCE↗