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DOE OSTI2020

Materials Data on CaTi2O4 by Materials Project

CaTi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–75°. There are a spread of Ca–O bond distances ranging from 2.19–2.24 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three TiO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.31 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Ca–O bond distances ranging from 2.18–2.24 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four TiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.33 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.34 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.40 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five TiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.33 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.41 Å. There are twelve inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three CaO4 tetrahedra, corners with three TiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.27 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.17 Å. In the third Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Ti–O bond distances ranging from 1.86–1.94 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four TiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.20 Å. In the fifth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ti–O bond distances ranging from 1.89–1.95 Å. In the sixth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ti–O bond distances ranging from 1.84–1.93 Å. In the seventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.10–2.26 Å. In the eighth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Ti–O bond distances ranging from 1.87–1.98 Å. In the ninth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five TiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.43 Å. In the tenth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There is two shorter (1.86 Å) and two longer (1.96 Å) Ti–O bond length. In the eleventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.17 Å. In the twelfth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Ti–O bond distances ranging from 1.88–1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Ti3+ atoms to form distorted OCa2Ti2 trigonal pyramids that share a cornercorner with one OCaTi3 tetrahedra, corners with two equivalent OCa2Ti2 trigonal pyramids, and edges with three OCa2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCaTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Ti3+ atoms to form distorted OCa2Ti2 trigonal pyramids that share a cornercorner with one OCaTi3 tetrahedra, corners with two OCa2Ti2 trigonal pyramids, an edgeedge with one OCaTi3 tetrahedra, and an edgeedge with one OCa2Ti2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the ninth O2- site, O2- is bonded to one Ca2+ and three Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Ti3+ atoms to form corner-sharing OCa2Ti2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Ti3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3(V3S4)8 by Materials Project

Tl3(V3S4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent V+2.54+ sites. In the first V+2.54+ site, V+2.54+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.29–2.37 Å. In the second V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.20–2.38 Å. In the third V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, corners with three VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of V–S bond distances ranging from 2.36–2.61 Å. In the fourth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of V–S bond distances ranging from 2.27–2.48 Å. In the fifth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three VS6 octahedra, corners with three VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of V–S bond distances ranging from 2.37–2.64 Å. In the sixth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.26–2.96 Å. In the seventh V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, corners with four VS5 trigonal bipyramids, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of V–S bond distances ranging from 2.37–2.58 Å. In the eighth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with five VS6 octahedra, corners with three VS5 trigonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of V–S bond distances ranging from 2.26–2.43 Å. In the ninth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, edges with two VS5 trigonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–S bond distances ranging from 2.29–2.49 Å. In the tenth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with three VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of V–S bond distances ranging from 2.31–2.41 Å. In the eleventh V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with three VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, edges with two VS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of V–S bond distances ranging from 2.31–2.57 Å. In the twelfth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with four VS5 trigonal bipyramids, edges with two VS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of V–S bond distances ranging from 2.25–2.49 Å. In the thirteenth V+2.54+ site, V+2.54+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.24–2.47 Å. In the fourteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, edges with two VS5 trigonal bipyramids, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of V–S bond distances ranging from 2.44–2.67 Å. In the fifteenth V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.33–2.43 Å. In the sixteenth V+2.54+ site, V+2.54+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of V–S bond distances ranging from 2.31–2.49 Å. In the seventeenth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form a mixture of face and corner-sharing VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of V–S bond distances ranging from 2.30–2.45 Å. In the eighteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of V–S bond distances ranging from 2.27–2.81 Å. In the nineteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of V–S bond distances ranging from 2.36–3.05 Å. In the twentieth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with five VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, edges with two VS5 trigonal bipyramids, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–57°. There are a spread of V–S bond distances ranging from 2.34–2.57 Å. In the twenty-first V+2.54+ site, V+2.54+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.36–2.66 Å. In the twenty-second V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of V–S bond distances ranging from 2.37–2.90 Å. In the twenty-third V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.27–2.50 Å. In the twenty-fourth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with two VS6 octahedra, corners with three VS5 trigonal bipyramids, and faces with three VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of V–S bond distances ranging from 2.35–2.59 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.79–3.23 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.37 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.88–3.26 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted pentagonal planar geometry to five V+2.54+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four V+2.54+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.54+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to three V+2.54+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-second S2- site, S2- is bonded in a 2-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four V+2.54+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the thirty-first S2- site, S2- is bonded in a 2-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the thirty-second S2- site, S2- is bonded in a distorted pentagonal planar geometry to five V+2.54+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn2VNi3(PO4)6 by Materials Project

Li4VMn2Ni3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and faces with two NiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.79 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.40 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.82 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.06 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO6 pentagonal pyramid, and faces with two NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.29 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one LiO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.97–2.13 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.98–2.14 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with three NiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with three NiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with three NiO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with three NiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 22–47°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with three NiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V4+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiMn2Ni3(PO4)6 by Materials Project

Li4TiMn2Ni3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.36 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.39 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.41 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.36 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.29 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.13 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–48°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiCo2Ni3(PO4)6 by Materials Project

Li4TiCo2Ni3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.33 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.37 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one NiO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.28 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.23 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.10 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.15 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.12 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CoO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CoO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CoO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CoO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CoO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CoO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Co2+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co2+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co2+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Co2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co2+, one Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Co2+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Co2+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Co2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Co2+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Co2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8Cu7O19 by Materials Project

La8Cu7O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.78 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.83 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.79 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.81 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.78 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.85 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.79 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.82 Å. In the ninth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.82 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.01 Å. In the eleventh La3+ site, La3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.11 Å. In the twelfth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.80 Å. In the thirteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.84 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.10 Å. In the fifteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.00 Å. In the sixteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.82 Å. There are fourteen 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 1.94–2.47 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.88–2.46 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.70 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.74 Å. In the seventh Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.10 Å. In the eighth Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 1.88–2.46 Å. In the ninth Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.88–2.46 Å. In the tenth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.03 Å. In the twelfth Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. In the thirteenth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.89–2.47 Å. In the fourteenth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.07 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with two equivalent OLa2Cu3 trigonal bipyramids, an edgeedge with one OLa4Cu2 octahedra, and faces with two equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and four Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and four Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and four Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and four Cu2+ atoms. In the sixteenth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cu2+ atoms. In the eighteenth O2- site, O2- is bonded to two equivalent La3+ and three Cu2+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with two equivalent OLa4Cu2 octahedra, corners with two equivalent OLa2Cu3 trigonal bipyramids, and an edgeedge with one OLa2Cu3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–55°. In the nineteenth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with two equivalent OLa2Cu3 trigonal bipyramids, an edgeedge with one OLa4Cu2 octahedra, and faces with two equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three Cu2+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu2+ atoms. In the twenty-second O2- site, O2- is bonded to two equivalent La3+ and three Cu2+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with two equivalent OLa4Cu2 octahedra, corners with two equivalent OLa2Cu3 trigonal bipyramids, and an edgeedge with one OLa2Cu3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–55°. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu2+ atoms. In the twenty-fourth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three Cu2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cu2+ atoms. In the thirtieth O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the thirty-first O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the thirty-second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the thirty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the thirty-seventh O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the thirty-eighth O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3Co3(SnO8)2 by Materials Project

Li4Cr3Co3(SnO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four CrO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CrO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Li–O bond distances ranging from 1.80–1.96 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–1.93 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four CoO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. There are three inequivalent Cr+4.67+ sites. In the first Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the second Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the third Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.92–1.98 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.88–1.96 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Sn–O bond distances ranging from 2.04–2.18 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Sn–O bond distances ranging from 2.06–2.18 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr+4.67+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+4.67+, and one Co2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr+4.67+, and one Co2+ atom to form distorted corner-sharing OLiCr2Co tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, and two Co2+ atoms to form distorted corner-sharing OLiCrCo2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom to form distorted OLiCrCoSn tetrahedra that share corners with three OLiCr2Co tetrahedra and an edgeedge with one OLiCrCoSn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom to form distorted OLiCrCoSn tetrahedra that share corners with three OLiCr2Co tetrahedra and an edgeedge with one OLiCrCoSn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+4.67+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co2+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom to form distorted OLiCrCoSn tetrahedra that share corners with three OLiCrCo2 tetrahedra and an edgeedge with one OLiCo2Sn tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, and two Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Co2+, and one Sn4+ atom to form distorted OLiCo2Sn tetrahedra that share corners with three OLiCrCo2 tetrahedra and an edgeedge with one OLiCrCoSn tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4UC3O11 by Materials Project

Na4UC3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.47–2.59 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.56 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.45–2.52 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.96 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.44–2.55 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.44 Å. In the second U6+ site, U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.44 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded to three Na1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing ONa3C tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the tenth O2- site, O2- is bonded to three Na1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing ONa3C tetrahedra. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the twentieth O2- site, O2- is bonded to three Na1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing ONa3C tetrahedra. In the twenty-first O2- site, O2- is bonded to three Na1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing ONa3C tetrahedra. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoPO4F by Materials Project

LiCoPO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two CoO4F2 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Li–O bond distances ranging from 1.98–2.31 Å. The Li–F bond length is 2.00 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.88–2.52 Å. The Li–F bond length is 2.37 Å. In the third Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form distorted LiO3F2 trigonal bipyramids that share corners with two CoO4F2 octahedra, corners with three PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. There are one shorter (2.04 Å) and one longer (2.34 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CoO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. The Li–F bond length is 2.07 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.89–2.37 Å. The Li–F bond length is 2.49 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.96–2.33 Å. The Li–F bond length is 2.51 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CoO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Li–O bond distances ranging from 1.95–2.19 Å. The Li–F bond length is 2.00 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. There are one shorter (1.91 Å) and one longer (2.49 Å) Li–F bond lengths. There are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent CoO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.90–2.09 Å. There are one shorter (1.98 Å) and one longer (2.02 Å) Co–F bond lengths. In the second Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent CoO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.89–2.16 Å. There are one shorter (1.99 Å) and one longer (2.06 Å) Co–F bond lengths. In the third Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent CoO4F2 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.12 Å. There are one shorter (2.01 Å) and one longer (2.16 Å) Co–F bond lengths. In the fourth Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent CoO4F2 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.10 Å. There are one shorter (1.95 Å) and one longer (2.05 Å) Co–F bond lengths. In the fifth Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent CoO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.83–2.23 Å. There are one shorter (1.99 Å) and one longer (2.12 Å) Co–F bond lengths. In the sixth Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent CoO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.88–2.14 Å. There is one shorter (1.95 Å) and one longer (2.03 Å) Co–F bond length. In the seventh Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent CoO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.89–2.17 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) Co–F bond lengths. In the eighth Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent CoO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.84–2.07 Å. There are one shorter (2.06 Å) and one longer (2.09 Å) Co–F bond lengths. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra and a cornercorner with one LiO3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. 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 four CoO4F2 octahedra and corners with three LiO3F2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Co3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Co3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co3+, and one P5+ atom. There are ei

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCrPO4F by Materials Project

LiCrPO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Li–O bond distances ranging from 1.93–2.29 Å. The Li–F bond length is 2.10 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.87–2.39 Å. The Li–F bond length is 2.58 Å. In the third Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form distorted LiO3F2 trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with three PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. There are one shorter (2.10 Å) and one longer (2.40 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. The Li–F bond length is 2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.89–2.41 Å. The Li–F bond length is 2.66 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Li–O bond distances ranging from 1.93–2.18 Å. The Li–F bond length is 2.08 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. The Li–F bond length is 1.93 Å. There are eight inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent CrO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. There is one shorter (1.95 Å) and one longer (2.00 Å) Cr–F bond length. In the second Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent CrO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.97–2.08 Å. There is one shorter (1.96 Å) and one longer (2.01 Å) Cr–F bond length. In the third Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent CrO4F2 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.04 Å. There are one shorter (1.96 Å) and one longer (2.05 Å) Cr–F bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent CrO4F2 octahedra. There are one shorter (1.98 Å) and three longer (2.04 Å) Cr–O bond lengths. There is one shorter (1.94 Å) and one longer (2.00 Å) Cr–F bond length. In the fifth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.94–2.10 Å. There is one shorter (1.96 Å) and one longer (2.02 Å) Cr–F bond length. In the sixth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. There is one shorter (1.94 Å) and one longer (2.00 Å) Cr–F bond length. In the seventh Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Cr–F bond length. In the eighth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.95–2.07 Å. There are one shorter (2.00 Å) and one longer (2.01 Å) Cr–F bond lengths. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and a cornercorner with one LiO3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with three LiO3F2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr3+, and one P5+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuBO3 by Materials Project

LiCuBO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CuO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with four CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.01–2.13 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.14 Å. There are two 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 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the second O2- site, O2- is bonded to one Li1+, two Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one 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 Cu2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Mn2P(CO4)4 by Materials Project

Na5Mn2P(CO4)4 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.53 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–86°. There are two shorter (2.40 Å) and four longer (2.52 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.40–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.52 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Na–O bond distances ranging from 2.39–2.52 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.24 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with two equivalent NaO6 octahedra. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with four NaO6 octahedra. All P–O bond lengths are 1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one C4+ atom. In the eighth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Co2As(CO4)4 by Materials Project

Na5Co2As(CO4)4 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–88°. There are a spread of Na–O bond distances ranging from 2.45–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–88°. There are four shorter (2.47 Å) and two longer (2.57 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–88°. There are a spread of Na–O bond distances ranging from 2.47–2.55 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–88°. There are a spread of Na–O bond distances ranging from 2.42–2.55 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–88°. There are a spread of Na–O bond distances ranging from 2.42–2.54 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with four NaO6 octahedra. All As–O bond lengths are 1.72 Å. In the second As5+ site, As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with six NaO6 octahedra. All As–O bond lengths are 1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Co3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Co3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Co3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Co3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the eighth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted edge-sharing ONa3As trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Co2(PO4)3 by Materials Project

Li5Co2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 71–74°. There are a spread of Li–O bond distances ranging from 1.98–2.28 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.07 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 71–74°. There are a spread of Li–O bond distances ranging from 1.98–2.27 Å. In the eleventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.69 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Li–O bond lengths. In the thirteenth 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 1.99–2.59 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.35 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Li–O bond distances ranging from 1.86–2.12 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Li–O bond distances ranging from 1.86–2.11 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.37 Å. In the eighteenth 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 1.99–2.60 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.68 Å. There are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.38 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.01–2.38 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.26 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.04–2.25 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.04–2.26 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.27 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.04–2.38 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.04–2.38 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 four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. 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 four CoO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°. 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 four CoO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5ZrTe8 by Materials Project

Hf5ZrTe8 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Hf sites. In the first Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the second Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.86–2.99 Å. In the third Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the fourth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with two HfTe6 octahedra, edges with two ZrTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the fifth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–3.00 Å. In the sixth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with eight HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the seventh Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the eighth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the ninth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.88–2.99 Å. In the tenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.88–2.98 Å. In the eleventh Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.88–2.97 Å. In the twelfth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.86–2.99 Å. In the thirteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the fourteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with two HfTe6 octahedra, edges with two ZrTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Hf–Te bond distances ranging from 2.86–3.00 Å. In the fifteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the sixteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with eight HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the seventeenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.88–2.97 Å. In the eighteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the nineteenth Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the twentieth Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with three ZrTe6 octahedra, corners with five HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.89–2.99 Å. In the second Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.00 Å. In the third Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with three ZrTe6 octahedra, corners with five HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.89–2.99 Å. In the fourth Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.02 Å. There are thirty-two inequivalent Te sites. In the first Te site, Te is bonded in a distorted rectangular see-saw-like geometry to three Hf and one Zr atom. In the second Te site, Te is bonded in a distorted rectangular see-saw-like geometry to two Hf and two Zr atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the fifth Te site, Te is bonded to four Hf atoms to form distorted TeHf4 trigonal pyramids that share corners with two TeHf4Zr2 pentagonal pyramids, edges with three TeHf5Zr pentagonal pyramids, and an edgeedge with one TeHf4 trigonal pyramid. In the sixth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the seventh Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Hf atoms. In the eighth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Hf atoms. In the ninth Te site, Te is bonded to five Hf and one Zr atom to form distorted TeHf5Zr pentagonal pyramids that share a cornercorner with one TeHf4 trigonal pyramid, an edgeedge with one TeHf4 trigonal pyramid, and faces with two TeHf4Zr2 pentagonal pyramids. In the tenth Te site, Te is bonded to four Hf and two Zr atoms to form distorted face-sharing TeHf4Zr2 pentagonal pyramids. In the eleventh Te site, Te is bonded to five Hf and one Zr atom to form distorted TeHf5Zr pentagonal pyramids that share a cornercorner with one TeHf4 trigonal pyramid and faces with two TeHf4Zr2 pentagonal pyramids. In the twelfth Te site, Te is bonded to six Hf atoms to form distorted TeHf6 pentagonal pyramids that share edges with two TeHf4 trigonal pyramids and faces with two TeHf5Zr pentagonal pyramids. In the thirteenth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fourteenth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fifteenth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the sixteenth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn6O12 by Materials Project

LiMn6O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. There are eighteen inequivalent Mn+3.83+ sites. In the first Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the second Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. In the fourth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the fifth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the sixth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the seventh Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the eighth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the ninth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the tenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. In the eleventh Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the twelfth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the thirteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fourteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the fifteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the sixteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the seventeenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eighteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.83+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.83+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.83+ atoms to form corner-sharing OLiMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the sixteenth O2- site, O2- is bonded in a see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.83+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the thirty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.83+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the thirty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr6O11 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaV6O11 by Materials Project

NaV6O11 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six equivalent VO6 octahedra, edges with three equivalent VO5 trigonal bipyramids, and faces with six equivalent VO6 octahedra. There are six shorter (2.87 Å) and six longer (2.94 Å) Na–O bond lengths. There are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with twelve VO6 octahedra and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are three shorter (1.89 Å) and two longer (2.26 Å) V–O bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.03 Å) and three longer (2.04 Å) V–O bond lengths. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent NaO12 cuboctahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is four shorter (1.94 Å) and two longer (2.03 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three V+3.50+ atoms.

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