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DOE OSTI2020

Materials Data on LiMg7N5 by Materials Project

LiMg7N5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.18 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with six MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.10–2.38 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with five MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.07–2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.04–2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two N3- atoms. There are one shorter (1.96 Å) and one longer (2.04 Å) Li–N bond lengths. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two MgN4 tetrahedra, corners with five MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.12–2.29 Å. There are forty-two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, edges with two MgN4 tetrahedra, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with five MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with three MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.28 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with seven MgN4 trigonal pyramids, edges with two MgN4 tetrahedra, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.08–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with seven MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with three MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.12–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with five MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with six MgN4 tetrahedra, corners with six MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.09–2.24 Å. In the seventh Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with five MgN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.12–2.26 Å. In the eighth Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.05–2.08 Å. In the ninth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with three MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.06–2.22 Å. In the tenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.09–2.23 Å. In the eleventh Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with five MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.18 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.00–2.17 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.23 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.14–2.19 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.25 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with six MgN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.05–2.27 Å. In the seventeenth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.07–2.09 Å. In the eighteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.15–2.18 Å. In the nineteenth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.01–2.14 Å. In the twentieth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with five MgN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.05–2.25 Å. In the twenty-first Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three N3- atoms. There are one shorter (2.06 Å) and two longer (2.12 Å) Mg–N bond lengths. In the twenty-second Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, corners with five MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.11–2.21 Å. In the twenty-third Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five MgN4 tetrahedra, corners with three MgN4 trigonal pyramids, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.23 Å. In the twenty-fourth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, edges with two MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.26 Å. In the twenty-fifth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with seven MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with three MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.12–2.20 Å. In the twenty-sixth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share a cornercorner with one MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with four MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.11–2.22 Å. In the twenty-seventh Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with four MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.11–2.24 Å. In the twenty-eighth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with five MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with six MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with three MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.12–2.20 Å. In the twenty-ninth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with two MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, and edges with three MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.11–2.23 Å. In the thirtieth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with four MgN4 trigonal pyramids, and edges with two MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.08–2.30 Å. In the thirty-first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with three MgN4 trigonal pyramids, and edges with three MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.06–2.28 Å. In the thirty-second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted Mg

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 Li7(NiO2)8 by Materials Project

Li7(NiO2)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 2.06–2.16 Å. There are four inequivalent Ni+3.12+ sites. In the first Ni+3.12+ site, Ni+3.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.89–2.09 Å. In the second Ni+3.12+ site, Ni+3.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Ni–O bond distances ranging from 1.88–2.04 Å. In the third Ni+3.12+ site, Ni+3.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Ni–O bond distances ranging from 1.89–2.03 Å. In the fourth Ni+3.12+ site, Ni+3.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.12+ atoms to form OLi3Ni3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two OLi2Ni3 square pyramids, edges with seven OLi3Ni3 octahedra, and edges with five OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to two Li1+ and three Ni+3.12+ atoms to form OLi2Ni3 square pyramids that share corners with four OLi3Ni3 octahedra, corners with five OLi2Ni3 square pyramids, and edges with eight OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+3.12+ atoms to form OLi3Ni3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two OLi2Ni3 square pyramids, edges with seven OLi3Ni3 octahedra, and edges with five OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.12+ atoms to form OLi2Ni3 square pyramids that share corners with four OLi3Ni3 octahedra, corners with five OLi2Ni3 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2Ni3 square pyramid. The corner-sharing octahedra tilt angles range from 5–9°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni+3.12+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with seven OLi3Ni3 octahedra, and edges with five OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O2- site, O2- is bonded to two Li1+ and three Ni+3.12+ atoms to form OLi2Ni3 square pyramids that share corners with three OLi3Ni3 octahedra, corners with six OLi2Ni3 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2Ni3 square pyramid. The corner-sharing octahedra tilt angles range from 4–8°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+3.12+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with nine OLi3Ni3 octahedra, and edges with three OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+3.12+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with eight OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19Ni23O42 by Materials Project

Li19Ni23O42 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ni–O bond distances ranging from 2.03–2.07 Å. In the second Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ni–O bond distances ranging from 2.03–2.07 Å. In the third Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ni–O bond distances ranging from 2.03–2.05 Å. In the fourth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ni–O bond distances ranging from 1.92–2.11 Å. In the fifth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ni–O bond distances ranging from 2.03–2.07 Å. In the sixth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.91–2.10 Å. In the seventh Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.92–2.04 Å. In the eighth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 2.00–2.05 Å. In the ninth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.92–2.10 Å. In the tenth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. In the eleventh Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.09 Å. In the twelfth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ni–O bond distances ranging from 1.89–2.05 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the second O site, O is bonded to two Li and four Ni atoms to form OLi2Ni4 octahedra that share corners with six OLi2Ni4 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the third O site, O is bonded to two Li and four Ni atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the sixth O site, O is bonded to two Li and four Ni atoms to form OLi2Ni4 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the tenth O site, O is bonded to two Li and four Ni atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eleventh O site, O is bonded to three Li and three Ni atoms to form OLi3Ni3 octahedra that share corners with six OLi2Ni4 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the twelfth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the thirteenth O site, O is bonded to two Li and four Ni atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourteenth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifteenth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixteenth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the seventeenth O site, O is bonded to three Li and three Ni atoms to form OLi3Ni3 octahedra that share corners with six OLi2Ni4 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eighteenth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the nineteenth O site, O is bonded to two Li and four Ni atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the twentieth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the twenty-first O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Fe6Co2Mo8O45 by Materials Project

Sr16Mo8Fe6Co2O45 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, faces with four MoO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.64–3.15 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.13 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, faces with four MoO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.65–3.17 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.24 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.14 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.02 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.19 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, faces with two equivalent FeO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with two equivalent MoO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.63–3.17 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.99 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.08 Å. In the twelfth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, faces with two equivalent FeO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with two equivalent MoO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.63–3.18 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.08 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.01 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.04 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.08 Å. There are eight inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four equivalent FeO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 1.87–2.06 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.89–1.99 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mo–O bond distances ranging from 1.93–1.97 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one CoO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Mo–O bond distances ranging from 1.89–2.03 Å. In the fifth Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four equivalent FeO5 square pyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mo–O bond distances ranging from 1.86–2.09 Å. In the sixth Mo+4.50+ site, Mo+4.50+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Mo–O bond distances ranging from 1.89–2.01 Å. In the seventh Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four equivalent FeO5 square pyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.89–2.06 Å. In the eighth Mo+4.50+ site, Mo+4.50+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–24°. There is three shorter (1.89 Å) and two longer (2.03 Å) Mo–O bond length. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two MoO6 octahedra and corners with four equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Fe–O bond distances ranging from 2.04–2.22 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with four equivalent MoO6 octahedra, a cornercorner with one MoO5 trigonal bipyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two MoO6 octahedra, corners with four equivalent MoO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 2.06–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five MoO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. In the fifth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with four equivalent MoO6 octahedra, a cornercorner with one MoO5 trigonal bipyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two MoO6 octahedra, corners with four equivalent MoO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Co–O bond distances ranging from 2.06–2.13 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five MoO6 octahedra, a cornercorner with one MoO5 square pyramid, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Co–O bond distances ranging from 1.97–2.15 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mo+4.50+, and one Co2+ atom to form distorted corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li23Ni17O40 by Materials Project

Li23Ni17O40 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.04–2.06 Å. There are nine inequivalent Ni+3.35+ sites. In the first Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 1.92–1.98 Å. In the second Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ni–O bond distances ranging from 1.98–2.08 Å. In the third Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.02 Å. In the fourth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ni–O bond distances ranging from 1.88–2.00 Å. In the fifth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the sixth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.05 Å. In the seventh Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.04 Å. In the eighth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.04 Å. In the ninth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.03 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eighth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form OLi4Ni2 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form OLi3Ni3 octahedra that share corners with six OLi4Ni2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form OLi3Ni3 octahedra that share corners with six OLi4Ni2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventeenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form OLi4Ni2 octahedra that share corners with six OLi4Ni2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighteenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the nineteenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twentieth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Cu8O23 by Materials Project

Sr16Cu8O23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, edges with two equivalent SrO6 octahedra, edges with five SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Sr–O bond distances ranging from 2.51–2.79 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, edges with three SrO6 octahedra, edges with four SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sr–O bond distances ranging from 2.55–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, edges with two equivalent SrO6 octahedra, edges with five SrO7 pentagonal bipyramids, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 83°. There are a spread of Sr–O bond distances ranging from 2.46–2.65 Å. In the fourth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, an edgeedge with one SrO6 octahedra, edges with six SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, edges with seven SrO7 pentagonal bipyramids, a faceface with one SrO6 octahedra, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sr–O bond distances ranging from 2.51–2.69 Å. In the sixth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, an edgeedge with one SrO6 octahedra, edges with six SrO7 pentagonal bipyramids, a faceface with one SrO6 octahedra, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sr–O bond distances ranging from 2.51–2.70 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, edges with three SrO6 octahedra, edges with four SrO7 pentagonal bipyramids, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 83°. There are a spread of Sr–O bond distances ranging from 2.53–2.64 Å. In the eighth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, edges with two SrO6 octahedra, edges with five SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. There are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (1.90 Å) and one longer (2.15 Å) Cu–O bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.01 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–63°. In the second O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with eleven OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–63°. In the third O2- site, O2- is bonded to four Sr2+ and two Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with thirteen OSr4Cu2 octahedra, edges with two OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with nine OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with eleven OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with eleven OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with two OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, an edgeedge with one OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eleventh O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V5O10 by Materials Project

Li4V5O10 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 LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Li–O bond distances ranging from 2.04–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.00–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 2.06–2.41 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. There are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of V–O bond distances ranging from 1.97–2.13 Å. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four VO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of V–O bond distances ranging from 2.00–2.14 Å. In the third V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of V–O bond distances ranging from 1.94–2.13 Å. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of V–O bond distances ranging from 1.80–2.17 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four V+3.20+ atoms to form OLiV4 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi3V2 square pyramids, edges with three OLi3V3 octahedra, and edges with five OLiV4 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the second O2- site, O2- is bonded to three Li1+ and two V+3.20+ atoms to form distorted OLi3V2 square pyramids that share corners with two OLi3V3 octahedra, corners with seven OLiV4 square pyramids, edges with six OLi3V3 octahedra, and edges with two OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 10–21°. In the third O2- site, O2- is bonded to one Li1+ and four V+3.20+ atoms to form OLiV4 square pyramids that share corners with three OLi3V3 octahedra, corners with six OLiV4 square pyramids, edges with four OLi3V3 octahedra, and edges with four OLiV4 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the fourth O2- site, O2- is bonded to three Li1+ and three V+3.20+ atoms to form OLi3V3 octahedra that share corners with two OLi4V2 octahedra, corners with four OLi3V2 square pyramids, edges with six OLi4V2 octahedra, and edges with six OLiV4 square pyramids. The corner-sharing octahedral tilt angles are 13°. In the fifth O2- site, O2- is bonded to three Li1+ and two V+3.20+ atoms to form OLi3V2 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLiV4 square pyramids, edges with four OLi3V3 octahedra, and edges with four OLiV4 square pyramids. The corner-sharing octahedra tilt angles range from 2–10°. In the sixth O2- site, O2- is bonded to four Li1+ and two V+3.20+ atoms to form OLi4V2 octahedra that share corners with two OLi3V3 octahedra, corners with four OLiV4 square pyramids, edges with six OLi3V3 octahedra, and edges with six OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. In the seventh O2- site, O2- is bonded to two Li1+ and three V+3.20+ atoms to form OLi2V3 square pyramids that share corners with three OLi3V3 octahedra, corners with six OLi3V2 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLiV4 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. In the eighth O2- site, O2- is bonded to one Li1+ and four V+3.20+ atoms to form OLiV4 square pyramids that share corners with two OLi4V2 octahedra, corners with seven OLiV4 square pyramids, edges with six OLi3V3 octahedra, and edges with two OLiV4 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the ninth O2- site, O2- is bonded to four Li1+ and two V+3.20+ atoms to form OLi4V2 octahedra that share corners with two OLi4V2 octahedra, corners with four OLi3V2 square pyramids, edges with five OLi3V3 octahedra, and edges with seven OLiV4 square pyramids. The corner-sharing octahedra tilt angles range from 6–12°. In the tenth O2- site, O2- is bonded to two Li1+ and four V+3.20+ atoms to form OLi2V4 octahedra that share corners with two OLi3V3 octahedra, corners with four OLiV4 square pyramids, edges with five OLi3V3 octahedra, and edges with seven OLiV4 square pyramids. The corner-sharing octahedra tilt angles range from 6–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10FeCo9O20 by Materials Project

Li10FeCo9O20 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There is three shorter (1.97 Å) and three longer (1.98 Å) Fe–O bond length. There are nine inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.99–2.05 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.96–2.07 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.96–2.09 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.95–1.97 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 2.00–2.03 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.95–1.97 Å. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There is five shorter (1.95 Å) and one longer (1.96 Å) Co–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co3+ atoms to form a mixture of edge and corner-sharing OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co3+ atoms to form a mixture of edge and corner-sharing OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co3+ atoms to form a mixture of edge and corner-sharing OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eighth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co3+ atoms to form a mixture of edge and corner-sharing OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with six OLi3FeCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventeenth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co3+ atoms to form a mixture of edge and corner-sharing OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eighteenth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the nineteenth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twentieth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co3+ atoms to form OLi3FeCo2 octahedra that share corners with six OLi3FeCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V5O12 by Materials Project

Li6V5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.00–2.41 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.04–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 1.99–2.59 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Li–O bond distances ranging from 1.95–2.60 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. There are five inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. In the second V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of V–O bond distances ranging from 1.94–2.13 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with two VO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of V–O bond distances ranging from 1.84–2.13 Å. In the fourth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of V–O bond distances ranging from 1.85–2.11 Å. In the fifth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of V–O bond distances ranging from 2.00–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 7–14°. In the second O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. In the third O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 3–17°. In the fourth O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 6–9°. In the fifth O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 8–10°. In the sixth O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the seventh O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form distorted OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 2–13°. In the eighth O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 2–19°. In the ninth O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form distorted OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. In the tenth O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 2–10°. In the eleventh O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 6–12°. In the twelfth O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form distorted OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VCr3O8 by Materials Project

Li2VCr3O8 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 LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one VO6 octahedra, edges with two LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–O bond distances ranging from 2.13–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, edges with two LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Li–O bond distances ranging from 2.06–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with two LiO6 octahedra, edges with three VO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Li–O bond distances ranging from 2.07–2.30 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of V–O bond distances ranging from 1.84–2.02 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of V–O bond distances ranging from 1.83–1.99 Å. There are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Cr–O bond distances ranging from 1.97–2.11 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Cr–O bond distances ranging from 1.96–2.05 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2VCr2 square pyramids, corners with two OLiCr3 trigonal pyramids, and edges with five OLi2Cr3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr3+ atoms. In the third O2- site, O2- is bonded to two Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2Cr3 square pyramids, corners with three OLiCr3 trigonal pyramids, and edges with five OLi2Cr3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the sixth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2VCr2 square pyramids, corners with three OLiCr3 trigonal pyramids, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two V5+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded to two Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2Cr3 square pyramids, corners with two OLiCr3 trigonal pyramids, and edges with five OLi2Cr3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2Cr3 square pyramids, corners with two OLiCr3 trigonal pyramids, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form OLiCr3 trigonal pyramids that share corners with seven OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, and edges with three OLi2VCr2 square pyramids. In the fourteenth O2- site, O2- is bonded to two Li1+, two V5+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with two OLi2Cr3 square pyramids, edges with five OLi2VCr2 square pyramids, and edges with two OLiCr3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form OLiCr3 trigonal pyramids that share corners with seven OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, and edges with three OLi2VCr2 square pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMn4O8 by Materials Project

CaMn4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ca–O bond distances ranging from 2.21–2.28 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.20 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.62 Å. In the fourth Ca2+ site, Ca2+ is bonded to four O2- atoms to form distorted CaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Ca–O bond distances ranging from 2.17–2.22 Å. There are sixteen inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.36 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.32 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.07 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.42 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.28 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.38 Å. In the fifteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.40 Å. In the sixteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.37 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the thirtieth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the thirty-first O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the thirty-second O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2N2O by Materials Project

Ti2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ti–N bond distances ranging from 1.96–1.99 Å. There are a spread of Ti–O bond distances ranging from 2.07–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 pentagonal pyramids that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Ti–N bond distances ranging from 1.94–2.03 Å. There are a spread of Ti–O bond distances ranging from 2.05–2.17 Å. In the third Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN5O octahedra, edges with four TiN3O3 octahedra, and edges with two TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ti–N bond distances ranging from 1.98–2.07 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with four TiN3O3 octahedra, corners with two TiN3O3 pentagonal pyramids, and edges with six TiN5O octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–N bond distances ranging from 2.02–2.05 Å. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ti–N bond distances ranging from 1.92–2.04 Å. There are a spread of Ti–O bond distances ranging from 2.03–2.18 Å. In the sixth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN4O2 octahedra, edges with four TiN3O3 octahedra, and edges with two TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ti–N bond distances ranging from 1.99–2.09 Å. The Ti–O bond length is 2.16 Å. In the seventh Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with four TiN3O3 octahedra, corners with two TiN3O3 pentagonal pyramids, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are two shorter (1.97 Å) and one longer (2.10 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the eighth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–N bond distances ranging from 2.03–2.05 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ti–N bond distances ranging from 1.95–2.07 Å. There are one shorter (2.08 Å) and one longer (2.16 Å) Ti–O bond lengths. In the tenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN3O3 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ti–N bond distances ranging from 2.01–2.08 Å. There are one shorter (2.02 Å) and one longer (2.05 Å) Ti–O bond lengths. In the eleventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ti–N bond distances ranging from 2.00–2.06 Å. There are one shorter (2.09 Å) and one longer (2.14 Å) Ti–O bond lengths. In the twelfth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form TiN5O octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN3O3 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ti–N bond distances ranging from 1.96–2.08 Å. The Ti–O bond length is 2.17 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ti–N bond distances ranging from 2.00–2.09 Å. The Ti–O bond length is 2.10 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing TiN5O octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 2.00–2.08 Å. The Ti–O bond length is 2.10 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 1.98–2.07 Å. There are one shorter (2.09 Å) and one longer (2.13 Å) Ti–O bond lengths. In the sixteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing TiN5O octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ti–N bond distances ranging from 2.01–2.11 Å. The Ti–O bond length is 2.10 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCo11O17 by Materials Project

NaCo11O17 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.85 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.85 Å. There are sixteen inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.79 Å) and three longer (1.82 Å) Co–O bond length. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. All Co–O bond lengths are 1.92 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. All Co–O bond lengths are 1.92 Å. In the seventh Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.79 Å) and three longer (1.82 Å) Co–O bond length. In the eighth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the tenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the twelfth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the thirteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.79 Å) and three longer (1.82 Å) Co–O bond length. In the fourteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.80 Å) and three longer (1.82 Å) Co–O bond length. In the fifteenth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the sixteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Co3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Co3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the fifth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the seventh O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a linear geometry to two Co3+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Co3+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the thirteenth O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. The O–Co bond length is 1.95 Å. In the sixteenth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Co3+ atoms. In the twenty-first O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. The O–Co bond length is 1.93 Å. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Co3+ atoms. In the twenty-third O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. The O–Co bond length is 1.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2N2O by Materials Project

Ti2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN3O3 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–N bond distances ranging from 1.96–2.00 Å. There are a spread of Ti–O bond distances ranging from 2.07–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–N bond distances ranging from 2.00–2.06 Å. There are a spread of Ti–O bond distances ranging from 1.99–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with six TiN5O octahedra, edges with four TiN3O3 octahedra, and edges with two TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ti–N bond distances ranging from 1.96–2.00 Å. There are a spread of Ti–O bond distances ranging from 2.09–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with four TiN3O3 octahedra, corners with two TiN3O3 pentagonal pyramids, and edges with six TiN5O octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–N bond distances ranging from 2.00–2.09 Å. There are one shorter (2.02 Å) and one longer (2.05 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 pentagonal pyramids that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ti–N bond distances ranging from 1.91–2.05 Å. There are a spread of Ti–O bond distances ranging from 2.02–2.18 Å. In the sixth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form TiN5O octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ti–N bond distances ranging from 1.94–2.10 Å. The Ti–O bond length is 2.22 Å. In the seventh Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ti–N bond distances ranging from 1.96–2.10 Å. There are one shorter (1.99 Å) and two longer (2.11 Å) Ti–O bond lengths. In the eighth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with four TiN4O2 octahedra, corners with two TiN3O3 pentagonal pyramids, and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are one shorter (2.03 Å) and three longer (2.04 Å) Ti–N bond lengths. There are one shorter (2.04 Å) and one longer (2.05 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN3O3 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Ti–N bond distances ranging from 1.93–2.06 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Ti–O bond lengths. In the tenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 2.01–2.08 Å. There are one shorter (2.02 Å) and one longer (2.05 Å) Ti–O bond lengths. In the eleventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Ti–N bond distances ranging from 2.00–2.08 Å. Both Ti–O bond lengths are 2.05 Å. In the twelfth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN3O3 octahedra, edges with four TiN4O2 octahedra, and edges with two TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ti–N bond distances ranging from 1.99–2.10 Å. The Ti–O bond length is 2.16 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing TiN5O octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 1.99–2.09 Å. The Ti–O bond length is 2.11 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN3O3 octahedra, edges with four TiN5O octahedra, and edges with two TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–N bond distances ranging from 1.98–2.07 Å. There are one shorter (2.10 Å) and one longer (2.15 Å) Ti–O bond lengths. In the fifteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with four TiN5O octahedra, corners with two TiN3O3 pentagonal pyramids, and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ti–N bond distances ranging from 2.02–2.09 Å. The Ti–O bond length is 2.09 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ti–N bond distances ranging from 2.02–2.09 Å. The Ti–O bond length is 2.08 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with nine NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the twelfth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the thirteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5FeO4 by Materials Project

Li5FeO4 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 distorted LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four FeO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.87–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with six LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.01–2.11 Å. In the tenth 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 1.92–2.31 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two FeO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four FeO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.34 Å. In the thirteenth 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 1.81–2.46 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.19 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with nine LiO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with nine LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.15 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four FeO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with seven LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with four LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.93 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There is one shorter (1.85 Å) and three longer (1.92 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with four LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with five LiO4 trigonal pyramids, and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form distorted OLi5Fe octahedra that share a cornercorner with one OLi5Fe octahedra, corners with two OLi4Fe trigonal bipyramids, an edgeedge with one OLi5Fe octahedra, and an edgeedge with one OLi5Fe pentagonal pyramid. The corner-sharing octahedral tilt angles are 49°. In the eighth O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form distorted OLi5Fe octahedra that share a cornercorner with one OLi5Fe octahedra, corners with two OLi4Fe trigonal bipyramids, and an edgeedge with one OLi5Fe octahedra. The corner-sharing octahedral tilt angles are 49°. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLi5Fe pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. In the eleventh O2- site, O2- is bonded to four Li1+ and one Fe3+ atom to form distorted OLi4Fe trigonal bipyramids that share corners with four OLi5Fe octahedra and corners with two equivalent OLi4Fe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–70°. In the twelfth O2- site, O2- is bonded to four Li1+ and one Fe3+ atom to form distorted OLi4Fe trigonal bipyramids that share corners with two OLi5Fe octahedra, corners with two equivalent OLi4Fe trigonal bipyramids, and edges with two OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 46–50°. In the thirteenth O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form distorted OLi5Fe octahedra that share a cornercorner with one OLi5Fe octahedra, a cornercorner with one OLi4Fe trigonal bipyramid, an edgeedge with one OLi5Fe octahedra, and an edgeedge with one OLi4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form distorted OLi5Fe octahedra that share a cornercorner with one OLi5Fe octahedra, a cornercorner with one OLi5Fe pentagonal pyramid, a cornercorner with one OLi4Fe trigonal bipyramid, an edgeedge with one OLi5Fe octahedra, and an edgeedge with one OLi4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. In the fifteenth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn2(P2O7)2 by Materials Project

Li3Mn2(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.31 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–1.96 Å. In the fourth 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 1.86–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.61 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.98 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.44 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.43 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.00 Å. In the eleventh 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 1.91–2.18 Å. In the twelfth 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 1.91–2.39 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.30 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.19 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.18 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.20 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.28 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.74 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.20 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.23 Å. There are sixteen 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 MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. 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 corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distance

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(Mo3Se4)5 by Materials Project

U2(Mo3Se4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.85–3.10 Å. In the second U3+ site, U3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.85–3.09 Å. There are fifteen inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.78 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the fourth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.76 Å. In the fifth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.76 Å. In the sixth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.77 Å. In the seventh Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the eighth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the ninth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.76 Å. In the tenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the eleventh Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the twelfth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.75 Å. In the thirteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the fourteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.76 Å. In the fifteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.77 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.27+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms.

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