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DOE OSTI2020

Materials Data on Zr14P9 by Materials Project

Zr14P9 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are fifteen inequivalent Zr sites. In the first Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.58–2.76 Å. In the second Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.69–2.72 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.96 Å. In the fourth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.58–2.76 Å. In the fifth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.71–2.78 Å. In the sixth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.71–2.90 Å. In the seventh Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.63–2.74 Å. In the eighth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.67–2.73 Å. In the ninth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.67–2.75 Å. In the tenth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.56–2.82 Å. In the eleventh Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.58–2.80 Å. In the twelfth Zr site, Zr is bonded in a 3-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.64–3.16 Å. In the thirteenth Zr site, Zr is bonded in a square co-planar geometry to four P atoms. There are two shorter (2.77 Å) and two longer (2.82 Å) Zr–P bond lengths. In the fourteenth Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.72–3.05 Å. In the fifteenth Zr site, Zr is bonded in a square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.71 Å. There are nine inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Zr atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Zr atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms. In the fifth P site, P is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing PZr7 pentagonal bipyramids. In the sixth P site, P is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing PZr7 pentagonal bipyramids. In the seventh P site, P is bonded in a 8-coordinate geometry to eight Zr atoms. In the eighth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms. In the ninth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Cr11S18 by Materials Project

K3Cr11S18 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.49 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.50 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.39–3.72 Å. There are eleven inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–S bond distances ranging from 2.39–2.47 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–S bond distances ranging from 2.39–2.47 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.56 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.36–2.54 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.34–2.56 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.37–2.54 Å. In the ninth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.36–2.51 Å. In the tenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.51 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.41 Å) and two longer (2.46 Å) Cr–S bond lengths. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the third S2- site, S2- is bonded to three K1+ and three Cr3+ atoms to form distorted SK3Cr3 octahedra that share corners with two equivalent SCr5 trigonal bipyramids, edges with four SK3Cr3 octahedra, and an edgeedge with one SCr5 trigonal bipyramid. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Cr3+ atoms. In the fifth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four Cr3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the ninth S2- site, S2- is bonded to three K1+ and three Cr3+ atoms to form distorted SK3Cr3 octahedra that share corners with two equivalent SCr5 trigonal bipyramids, edges with four SK3Cr3 octahedra, and an edgeedge with one SCr5 trigonal bipyramid. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four Cr3+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the fifteenth S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 trigonal bipyramids that share corners with two equivalent SK3Cr3 octahedra, a cornercorner with one SCr5 trigonal bipyramid, an edgeedge with one SK3Cr3 octahedra, and edges with two equivalent SCr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Cr3+ atoms. In the seventeenth S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 trigonal bipyramids that share corners with two equivalent SK3Cr3 octahedra, a cornercorner with one SCr5 trigonal bipyramid, an edgeedge with one SK3Cr3 octahedra, and edges with two equivalent SCr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the eighteenth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In11(SbO8)3 by Materials Project

In11(SbO8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.10–2.63 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.74 Å. In the third In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.09–2.71 Å. In the fourth In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.14–2.31 Å. In the fifth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.63 Å. In the sixth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.72 Å. In the seventh In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.64 Å. In the eighth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.70 Å. In the ninth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.09–2.62 Å. In the tenth In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.27 Å. In the eleventh In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.10–2.65 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.10 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.08 Å. In the third Sb5+ site, Sb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three In3+ and one Sb5+ atom. In the third O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the sixth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the seventh O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the eighth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded to three In3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OIn3Sb tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three In3+ and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded to three In3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OIn3Sb tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded to three In3+ and one Sb5+ atom to form a mixture of edge and corner-sharing OIn3Sb tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the twentieth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb25S48 by Materials Project

Nb25S48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-five inequivalent Nb+3.84+ sites. In the first Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.49–2.56 Å. In the second Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Nb–S bond distances ranging from 2.47–2.50 Å. In the third Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. In the fourth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the fifth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the sixth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. In the seventh Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the eighth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. There are four shorter (2.48 Å) and two longer (2.49 Å) Nb–S bond lengths. In the ninth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.53 Å. In the tenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.45–2.52 Å. In the eleventh Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.52 Å. In the twelfth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the thirteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the fourteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.51 Å. In the fifteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the sixteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Nb–S bond distances ranging from 2.44–2.52 Å. In the seventeenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and face-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. In the eighteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.54 Å. In the nineteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.54 Å. In the twentieth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.64 Å. In the twenty-first Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.55 Å. In the twenty-second Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the twenty-third Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the twenty-fourth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.50 Å) Nb–S bond lengths. In the twenty-fifth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. There are forty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twentieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirtieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirty-first S2- site, S2- is bonded to four Nb+3.84+ atoms to form edge-sharing SNb4 trigonal pyramids. In the thirty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the thirty-third S2- site, S2- is bonded to four Nb+3.84+ atoms to form distorted edge-sharing SNb4 trigonal pyramids. In the thirty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.84+ atoms. In the thirty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.84+ atoms. In the thirty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the thirty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the thirty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fortieth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the forty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the forty-third S2- site, S2- is bonded to four Nb+3.84+ atoms to form distorted edge-sharing SNb4 trigonal pyramids. In the forty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.84+ atoms. In the forty-sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3S4 by Materials Project

Zr3S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Zr–S bond distances ranging from 2.53–2.64 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Zr–S bond distances ranging from 2.59–2.75 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.63–2.74 Å. In the fourth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.64–2.71 Å. In the fifth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the sixth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Zr–S bond distances ranging from 2.54–2.63 Å. In the seventh Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Zr–S bond distances ranging from 2.56–2.61 Å. In the eighth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.55 Å) and four longer (2.61 Å) Zr–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the second S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the third S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the fifth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the eighth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the ninth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti10O11 by Materials Project

Ti10O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ti+2.20+ sites. In the first Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ti–O bond distances ranging from 2.05–2.12 Å. In the second Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 2.09–2.15 Å. In the third Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ti–O bond distances ranging from 2.06–2.20 Å. In the fourth Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ti–O bond distances ranging from 2.08–2.30 Å. In the fifth Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ti–O bond distances ranging from 2.07–2.33 Å. In the sixth Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Ti–O bond distances ranging from 2.04–2.29 Å. In the seventh Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 2.06–2.24 Å. In the eighth Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 2.07–2.23 Å. In the ninth Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Ti–O bond distances ranging from 2.08–2.21 Å. In the tenth Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Ti–O bond distances ranging from 2.06–2.17 Å. In the eleventh Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ti–O bond distances ranging from 2.11–2.20 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ti+2.20+ atoms to form distorted OTi6 octahedra that share corners with two OTi6 octahedra, corners with four OTi5 square pyramids, edges with six OTi6 octahedra, and edges with six OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 14–16°. In the second O2- site, O2- is bonded to six Ti+2.20+ atoms to form OTi6 octahedra that share corners with two OTi6 octahedra, corners with four OTi5 square pyramids, edges with five OTi6 octahedra, and edges with seven OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 6–22°. In the third O2- site, O2- is bonded to five Ti+2.20+ atoms to form OTi5 square pyramids that share a cornercorner with one OTi6 octahedra, corners with eight OTi5 square pyramids, edges with six OTi6 octahedra, and edges with two OTi5 square pyramids. The corner-sharing octahedral tilt angles are 17°. In the fourth O2- site, O2- is bonded to five Ti+2.20+ atoms to form OTi5 square pyramids that share corners with two OTi6 octahedra, corners with seven OTi5 square pyramids, edges with six OTi6 octahedra, and edges with two OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 15–16°. In the fifth O2- site, O2- is bonded to six Ti+2.20+ atoms to form OTi6 octahedra that share corners with three OTi6 octahedra, corners with three OTi5 square pyramids, edges with six OTi6 octahedra, and edges with six OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 5–16°. In the sixth O2- site, O2- is bonded to five Ti+2.20+ atoms to form OTi5 square pyramids that share corners with two OTi6 octahedra, corners with seven OTi5 square pyramids, edges with six OTi6 octahedra, and edges with two OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 3–19°. In the seventh O2- site, O2- is bonded to six Ti+2.20+ atoms to form OTi6 octahedra that share corners with four OTi6 octahedra, corners with two OTi5 square pyramids, edges with four OTi6 octahedra, and edges with eight OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–22°. In the eighth O2- site, O2- is bonded to five Ti+2.20+ atoms to form OTi5 square pyramids that share corners with three OTi6 octahedra, corners with six OTi5 square pyramids, edges with four OTi6 octahedra, and edges with four OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 6–12°. In the ninth O2- site, O2- is bonded to five Ti+2.20+ atoms to form OTi5 square pyramids that share corners with three OTi6 octahedra, corners with six OTi5 square pyramids, edges with six OTi6 octahedra, and edges with two OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 7–16°. In the tenth O2- site, O2- is bonded to five Ti+2.20+ atoms to form OTi5 square pyramids that share corners with three OTi6 octahedra, corners with six OTi5 square pyramids, edges with six OTi6 octahedra, and edges with two OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 11–16°. In the eleventh O2- site, O2- is bonded to six Ti+2.20+ atoms to form OTi6 octahedra that share corners with five OTi6 octahedra, a cornercorner with one OTi5 square pyramid, edges with five OTi6 octahedra, and edges with seven OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V23Se40 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni19Se20 by Materials Project

Ni19Se20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ni+2.11+ sites. In the first Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ni–Se bond distances ranging from 2.46–2.54 Å. In the second Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–Se bond distances ranging from 2.44–2.57 Å. In the third Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.48 Å) and two longer (2.52 Å) Ni–Se bond lengths. In the fourth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.45–2.57 Å. In the fifth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.46–2.58 Å. In the sixth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–Se bond distances ranging from 2.42–2.57 Å. In the seventh Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ni–Se bond distances ranging from 2.48–2.53 Å. In the eighth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–Se bond distances ranging from 2.46–2.56 Å. In the ninth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–Se bond distances ranging from 2.46–2.57 Å. In the tenth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.47–2.52 Å. In the eleventh Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.46 Å) and four longer (2.51 Å) Ni–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.11+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNd5Fe6(AsO)6 by Materials Project

SrNd5Fe6(AsO)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are three shorter (3.42 Å) and one longer (3.45 Å) Sr–As bond lengths. There are two shorter (2.48 Å) and two longer (2.49 Å) Sr–O bond lengths. There are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.45–3.49 Å. There are a spread of Nd–O bond distances ranging from 2.31–2.36 Å. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.46–3.52 Å. There are a spread of Nd–O bond distances ranging from 2.31–2.36 Å. In the third Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.45–3.47 Å. There are a spread of Nd–O bond distances ranging from 2.29–2.36 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.47–3.49 Å. There are a spread of Nd–O bond distances ranging from 2.30–2.34 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.47–3.50 Å. There are three shorter (2.31 Å) and one longer (2.37 Å) Nd–O bond lengths. There are six inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.59–2.63 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.60–2.64 Å. In the third Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Fe–As bond lengths. In the fourth Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.58–2.63 Å. In the fifth Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.61–2.63 Å. In the sixth Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.59–2.63 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Nd3+ and four Fe+2.17+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to four Nd3+ and four Fe+2.17+ atoms. In the sixth As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the fifth O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the sixth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with four OSrNd3 tetrahedra and edges with four ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe10O11 by Materials Project

Fe10O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Fe+2.20+ sites. In the first Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Fe–O bond distances ranging from 2.18–2.20 Å. In the second Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Fe–O bond distances ranging from 2.04–2.15 Å. In the third Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Fe–O bond distances ranging from 2.13–2.22 Å. In the fourth Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Fe–O bond distances ranging from 2.15–2.29 Å. In the fifth Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Fe–O bond distances ranging from 2.11–2.33 Å. In the sixth Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Fe–O bond distances ranging from 2.10–2.25 Å. In the seventh Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Fe–O bond distances ranging from 2.08–2.33 Å. In the eighth Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Fe–O bond distances ranging from 2.04–2.12 Å. In the ninth Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Fe–O bond distances ranging from 2.14–2.30 Å. In the tenth Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Fe–O bond distances ranging from 2.08–2.28 Å. In the eleventh Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 2.11–2.23 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.20+ atoms to form OFe6 octahedra that share corners with two OFe6 octahedra, corners with four OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the second O2- site, O2- is bonded to six Fe+2.20+ atoms to form OFe6 octahedra that share corners with two OFe6 octahedra, corners with four OFe5 square pyramids, edges with five OFe6 octahedra, and edges with seven OFe5 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the third O2- site, O2- is bonded to five Fe+2.20+ atoms to form OFe5 square pyramids that share a cornercorner with one OFe6 octahedra, corners with eight OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded to five Fe+2.20+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O2- site, O2- is bonded to six Fe+2.20+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. In the sixth O2- site, O2- is bonded to five Fe+2.20+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the seventh O2- site, O2- is bonded to six Fe+2.20+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two OFe5 square pyramids, edges with four OFe6 octahedra, and edges with eight OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–9°. In the eighth O2- site, O2- is bonded to five Fe+2.20+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the ninth O2- site, O2- is bonded to five Fe+2.20+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 8–10°. In the tenth O2- site, O2- is bonded to five Fe+2.20+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 9–10°. In the eleventh O2- site, O2- is bonded to six Fe+2.20+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with five OFe6 octahedra, and edges with seven OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZr11O24 by Materials Project

CeZr11O24 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids and edges with seven ZrO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.17–2.41 Å. There are eleven inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, and edges with seven ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.31 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.27 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.32 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.32 Å. In the fifth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids, edges with two equivalent CeO7 pentagonal bipyramids, and edges with five ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.32 Å. In the sixth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.32 Å. In the seventh Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.30 Å. In the eighth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.33 Å. In the ninth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.30 Å. In the tenth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.32 Å. In the eleventh Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, and edges with seven ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.28 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce4+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the tenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of corner and edge-sharing OCeZr3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form OCeZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two Zr4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La16Cu8O31 by Materials Project

La16Cu8O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.74 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.89 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.74 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.69 Å. In the seventh La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.86 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.69 Å. In the ninth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.02 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.67 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.86 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.96 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.65 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.81 Å. In the sixteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.79 Å. There are eight inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cu–O bond distances ranging from 1.94–2.68 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cu–O bond distances ranging from 1.94–2.51 Å. In the sixth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.95–2.49 Å. In the seventh Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–O bond distances ranging from 1.93–2.61 Å. In the eighth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the third O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+1.75+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the ninth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the eleventh O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twelfth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-third O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twenty-fourth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+1.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the thirtieth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the thirty-first O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na22In5O15 by Materials Project

Na22In4O15In crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two indium molecules and one Na22In4O15 framework. In the Na22In4O15 framework, there are thirteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.52 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.57 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.21–2.33 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.47–2.63 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.60 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.57 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. In the eighth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.73 Å. In the ninth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.22–2.45 Å. In the tenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.67 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.48 Å) Na–O bond lengths. In the twelfth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.49 Å. In the thirteenth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are one shorter (2.51 Å) and three longer (2.52 Å) Na–O bond lengths. There are three inequivalent In+1.60+ sites. In the first In+1.60+ site, In+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.13 Å) and one longer (2.16 Å) In–O bond lengths. In the second In+1.60+ site, In+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.11 Å) In–O bond lengths. In the third In+1.60+ site, In+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one In+1.60+ atom to form distorted ONa5In pentagonal pyramids that share a cornercorner with one ONa5In octahedra, a cornercorner with one ONa6In pentagonal bipyramid, edges with three ONa6In pentagonal bipyramids, and edges with two ONa5In pentagonal pyramids. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Na1+ atoms. In the third O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two equivalent ONa6In pentagonal bipyramids, edges with two equivalent ONa5In octahedra, edges with two equivalent ONa6In pentagonal bipyramids, and edges with two equivalent ONa5In pentagonal pyramids. In the fourth O2- site, O2- is bonded to five Na1+ and one In+1.60+ atom to form distorted ONa5In octahedra that share a cornercorner with one ONa5In octahedra, a cornercorner with one ONa6In pentagonal bipyramid, corners with two ONa5In pentagonal pyramids, edges with three ONa6In pentagonal bipyramids, and an edgeedge with one ONa5In pentagonal pyramid. The corner-sharing octahedral tilt angles are 45°. In the fifth O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two ONa6In pentagonal bipyramids, an edgeedge with one ONa5In octahedra, edges with two ONa6In pentagonal bipyramids, and edges with three ONa5In pentagonal pyramids. In the sixth O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two ONa5In pentagonal pyramids, an edgeedge with one ONa5In octahedra, edges with four ONa6In pentagonal bipyramids, and an edgeedge with one ONa5In pentagonal pyramid. In the seventh O2- site, O2- is bonded to five Na1+ and one In+1.60+ atom to form distorted ONa5In pentagonal pyramids that share a cornercorner with one ONa5In octahedra, a cornercorner with one ONa6In pentagonal bipyramid, an edgeedge with one ONa5In octahedra, edges with three ONa6In pentagonal bipyramids, and an edgeedge with one ONa5In pentagonal pyramid. The corner-sharing octahedral tilt angles are 50°. In the eighth O2- site, O2- is bonded in a 8-coordinate geometry to eight Na1+ atoms. In the ninth O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two equivalent ONa5In octahedra, edges with four ONa6In pentagonal bipyramids, and edges with two equivalent ONa5In pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2(FeO2)3 by Materials Project

Li2(FeO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. There are a spread of Li–O bond distances ranging from 2.08–2.40 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Li–O bond distances ranging from 2.09–2.37 Å. In the third Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight LiO6 octahedra, edges with two LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight LiO6 octahedra, edges with two LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Fe–O bond distances ranging from 2.00–2.19 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the second O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the third O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the fourth O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the fifth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the sixth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the seventh O site, O is bonded in a 5-coordinate geometry to two Li and three Fe atoms. In the eighth O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the ninth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the tenth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the eleventh O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the twelfth O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La19(RuO6)8 by Materials Project

La19(RuO6)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.83 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.11 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.77 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.03 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.92 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.81 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.57 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.58 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.97 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.92 Å. In the thirteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.61 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.00 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.01 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.70 Å. In the seventeenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.81 Å. In the eighteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.94 Å. In the nineteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. There are eight inequivalent Ru+4.88+ sites. In the first Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.92–2.03 Å. In the second Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.95–2.01 Å. In the third Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.96–2.02 Å. In the fourth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.98–2.05 Å. In the fifth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.98–2.05 Å. In the sixth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.94–2.06 Å. In the seventh Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.95–2.02 Å. In the eighth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.94–2.01 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the third O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form distorted corner-sharing OLa3Ru trigonal pyramids. In the sixth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru tetrahedra. In the seventh O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the eighth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Ru+4.88+ atom. In the eleventh O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Ru+4.88+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two La3+ and one Ru+4.88+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ru+4.88+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the twenty-seventh O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Ru+4.88+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two La3+ and one Ru+4.88+ atom. In the thirty-eighth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Ru+4.88+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the forty-second O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the forty-third O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru tetrahedra. In the forty-fourth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the forty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the forty-sixth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru tetrahedra. In the forty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the forty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ti16O32 by Materials Project

Li7Ti16O32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.09 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.08 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.10 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.08 Å. There are ten inequivalent Ti+3.56+ sites. In the first Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the second Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the third Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the fourth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the fifth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.15 Å. In the sixth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the seventh Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ti–O bond distances ranging from 1.99–2.04 Å. In the eighth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. In the ninth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the tenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLi2Ti3 square pyramid, a cornercorner with one OLiTi3 tetrahedra, and an edgeedge with one OLi2Ti3 square pyramid. In the second O2- site, O2- is bonded in a see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.56+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.56+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.56+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.56+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.56+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLi2Ti3 square pyramids, corners with two OLiTi3 tetrahedra, and edges with two OLi2Ti3 square pyramids. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLi2Ti3 square pyramids, corners with two OLiTi3 tetrahedra, and edges with two OLi2Ti3 square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Ti+3.56+ atoms to form OLi2Ti3 square pyramids that share corners with two OLiTi3 tetrahedra, edges with two OLi2Ti3 square pyramids, and edges with two OLiTi3 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.56+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.56+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.56+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.56+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the nineteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three Ti+3.56+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ti11O24 by Materials Project

Ba2Ti11O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.85 Å. There are eleven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ti–O bond distances ranging from 1.83–2.11 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Ti–O bond distances ranging from 1.82–2.12 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn13Fe3O32 by Materials Project

Li8Mn13Fe3O32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are thirteen inequivalent Mn+3.62+ sites. In the first Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. In the third Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. In the fourth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fifth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the sixth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the seventh Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.16 Å. In the eighth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the ninth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the tenth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the eleventh Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the twelfth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the thirteenth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with two OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and edges with two OLiMn2Fe trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.62+, and one Fe3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn3 tetrahedra, corners with four OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with three OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and edges with two OLiMn2Fe tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn2Fe tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with two OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with four OLiMn2Fe trigonal pyramids, and edges with two OLiMn2Fe trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the thirtieth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLi

36 MATERIALS SCIENCE↗