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DOE OSTI2020

Materials Data on K3Nb7O19 by Materials Project

K3Nb7O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. In the second K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.77 Å. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.83 Å. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.78 Å. In the fifth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.82 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.23 Å. There are fourteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–30°. There are a spread of Nb–O bond distances ranging from 1.84–2.36 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.36 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.92–2.12 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.31 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Nb–O bond distances ranging from 1.85–2.27 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Nb–O bond distances ranging from 1.86–2.27 Å. In the thirteenth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.31 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded to two K1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OK2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded to two K1+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OK2Nb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded to two K1+ and two Nb5+ atoms to form distorted corner-sharing OK2Nb2 tetrahedra. In the thirty-first O2- site, O2- is bonded to two K1+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OK2Nb2 tetrahedra. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Nb5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Nb5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Br13 by Materials Project

Sm6Br13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm+2.17+ sites. In the first Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.87–3.32 Å. In the second Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.90–3.18 Å. In the third Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.17 Å. In the fourth Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.16 Å. In the fifth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.86–3.32 Å. In the sixth Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.16 Å. In the seventh Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.87–3.30 Å. In the eighth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.91–3.19 Å. In the ninth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.91–3.18 Å. In the tenth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.91–3.18 Å. In the eleventh Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.86–3.32 Å. In the twelfth Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.17 Å. There are twenty-six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the fourth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the fifth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the eleventh Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the twelfth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the fourteenth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the sixteenth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the seventeenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the eighteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the nineteenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the twentieth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the twenty-first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the twenty-second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the twenty-third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the twenty-sixth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMn16O32 by Materials Project

CaMn16O32 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.64 Å. There are twelve inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.07 Å. In the second Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. In the third Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. In the fourth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the fifth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. In the sixth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the seventh Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the eighth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the ninth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the tenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the eleventh Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the twelfth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn+3.88+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.88+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.88+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twenty-first O2- site, O2- is bonded to one Ca2+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.88+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.88+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Ca2+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo7S8 by Materials Project

Mo7S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mo+2.29+ sites. In the first Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.34–2.69 Å. In the second Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.66 Å. In the third Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.35–2.49 Å. In the fourth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.50 Å. In the fifth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.62 Å. In the sixth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.53 Å. In the seventh Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.35–2.56 Å. In the eighth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the ninth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.64 Å. In the tenth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.62 Å. In the eleventh Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the twelfth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.50 Å. In the thirteenth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.51 Å. In the fourteenth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.32–2.82 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the sixth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Mo+2.29+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdZr9O20 by Materials Project

NdZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.53 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.53 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.52 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.62 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.49 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.51 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.52 Å. In the seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.53 Å. In the eighth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.58 Å. In the ninth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.50 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the seventh O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with four ONdZr3 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra. In the twelfth O site, O is bonded to one Nd and three Zr atoms to form ONdZr3 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with six ONdZr3 tetrahedra. In the thirteenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of corner and edge-sharing ONdZr3 tetrahedra. In the fourteenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixteenth O site, O is bonded to one Nd and three Zr atoms to form ONdZr3 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five ONdZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five ONdZr3 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of corner and edge-sharing ONdZr3 tetrahedra. In the twentieth O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZr9O20 by Materials Project

LaZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.55 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.54 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.51 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.61 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.48 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.51 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.52 Å. In the seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.53 Å. In the eighth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.60 Å. In the ninth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.47 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the seventh O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with four OLaZr3 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the twelfth O site, O is bonded to one La and three Zr atoms to form distorted OLaZr3 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with six OLaZr3 tetrahedra. In the thirteenth O site, O is bonded to one La and three Zr atoms to form a mixture of corner and edge-sharing OLaZr3 tetrahedra. In the fourteenth O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixteenth O site, O is bonded to one La and three Zr atoms to form OLaZr3 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five OLaZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five OLaZr3 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one La and three Zr atoms to form a mixture of corner and edge-sharing OLaZr3 tetrahedra. In the twentieth O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4LaCl11 by Materials Project

Sr4LaCl11 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.03–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.05–3.09 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.10 Å. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.11 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.10 Å. In the sixth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.10 Å. In the seventh Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.04–3.10 Å. In the eighth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.02–3.72 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to twelve Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.97–3.56 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eleven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.98–3.43 Å. There are twenty-two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form ClSr4 tetrahedra that share corners with sixteen ClSr4 tetrahedra and edges with six ClSr2La2Cl2 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cl1- atoms to form distorted ClSr2La2Cl2 tetrahedra that share corners with twelve ClSr4 tetrahedra, edges with seven ClSr2La2Cl2 tetrahedra, and faces with five ClSr2La2Cl2 tetrahedra. There are one shorter (3.19 Å) and one longer (3.24 Å) Cl–Cl bond lengths. In the seventh Cl1- site, Cl1- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cl1- atoms to form distorted ClSr2La2Cl2 tetrahedra that share corners with twelve ClSr4 tetrahedra, edges with seven ClSr4 tetrahedra, and faces with five ClLa4Cl4 tetrahedra. There are one shorter (3.18 Å) and one longer (3.26 Å) Cl–Cl bond lengths. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sr2+, four La3+, and eight Cl1- atoms. There are a spread of Cl–Cl bond distances ranging from 2.97–3.06 Å. In the ninth Cl1- site, Cl1- is bonded to four La3+ and four Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing ClLa4Cl4 tetrahedra. There are one shorter (2.98 Å) and one longer (3.06 Å) Cl–Cl bond lengths. In the tenth Cl1- site, Cl1- is bonded to four La3+ and four Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing ClLa4Cl4 tetrahedra. There are one shorter (3.00 Å) and one longer (3.03 Å) Cl–Cl bond lengths. In the eleventh Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three La3+ and eight Cl1- atoms. There are a spread of Cl–Cl bond distances ranging from 3.17–3.26 Å. In the twelfth Cl1- site, Cl1- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cl1- atoms to form distorted ClSr2La2Cl2 tetrahedra that share corners with twelve ClLa4Cl4 tetrahedra, edges with seven ClSr4 tetrahedra, and faces with five ClLa4Cl4 tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing ClSr2La2Cl2 tetrahedra. In the fourteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form ClSr4 tetrahedra that share corners with sixteen ClSr2La2Cl2 tetrahedra and edges with six ClSr4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form ClSr4 tetrahedra that share corners with sixteen ClSr2La2Cl2 tetrahedra and edges with six ClSr4 tetrahedra. In the sixteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the nineteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the twentieth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the twenty-second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7S8 by Materials Project

Fe7S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.51 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.16–2.55 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.17–2.55 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the sixth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.51 Å. In the seventh Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.55 Å. In the eighth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–S bond distances ranging from 2.24–2.32 Å. In the ninth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.50 Å. In the tenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the eleventh Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.50 Å. In the twelfth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the thirteenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–S bond distances ranging from 2.24–2.32 Å. In the fourteenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.17–2.56 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y16Ti16O35 by Materials Project

Y16Ti16O35 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Y sites. In the first Y site, Y is bonded to five O atoms to form a mixture of corner and edge-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.14–2.38 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.13–2.52 Å. In the third Y site, Y is bonded to four O atoms to form YO4 trigonal pyramids that share corners with two equivalent YO5 trigonal bipyramids and corners with two equivalent YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.18–2.36 Å. In the fourth Y site, Y is bonded to four O atoms to form YO4 trigonal pyramids that share corners with two equivalent YO5 trigonal bipyramids and corners with two equivalent YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.19–2.37 Å. In the fifth Y site, Y is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.53 Å. In the sixth Y site, Y is bonded to five O atoms to form distorted corner-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.24–2.38 Å. In the seventh Y site, Y is bonded in a trigonal planar geometry to three O atoms. There are a spread of Y–O bond distances ranging from 2.23–2.32 Å. In the eighth Y site, Y is bonded to five O atoms to form distorted YO5 trigonal bipyramids that share a cornercorner with one YO5 trigonal bipyramid and a cornercorner with one YO4 trigonal pyramid. There are a spread of Y–O bond distances ranging from 2.22–2.36 Å. In the ninth Y site, Y is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Y–O bond distances ranging from 2.24–2.43 Å. In the tenth Y site, Y is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Y–O bond distances ranging from 2.24–2.44 Å. In the eleventh Y site, Y is bonded to four O atoms to form corner-sharing YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.16–2.36 Å. In the twelfth Y site, Y is bonded to five O atoms to form distorted YO5 trigonal bipyramids that share corners with two YO5 trigonal bipyramids and corners with two equivalent YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.21–2.36 Å. In the thirteenth Y site, Y is bonded to five O atoms to form distorted YO5 trigonal bipyramids that share corners with three YO5 trigonal bipyramids and a cornercorner with one YO4 trigonal pyramid. There are a spread of Y–O bond distances ranging from 2.20–2.37 Å. In the fourteenth Y site, Y is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.47 Å. In the fifteenth Y site, Y is bonded to five O atoms to form a mixture of distorted corner and edge-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.14–2.37 Å. In the sixteenth Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.14–2.57 Å. There are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.91–1.98 Å. In the second Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.97–2.14 Å. In the third Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 2.00–2.20 Å. In the fourth Ti site, Ti is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the fifth Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.27 Å. In the sixth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 2.00–2.10 Å. In the seventh Ti site, Ti is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.04 Å. In the eighth Ti site, Ti is bonded in a see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.04 Å. In the ninth Ti site, Ti is bonded in a see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.97–2.11 Å. In the tenth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. In the eleventh Ti site, Ti is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.86–1.99 Å. In the twelfth Ti site, Ti is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.15 Å. In the thirteenth Ti site, Ti is bonded in a see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. In the fourteenth Ti site, Ti is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the fifteenth Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.89–1.99 Å. In the sixteenth Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.99–2.26 Å. There are thirty-five inequivalent O sites. In the first O site, O is bonded to four Y atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share a cornercorner with one OY4 tetrahedra, corners with three equivalent OY2Ti2 trigonal pyramids, edges with four OY2Ti2 tetrahedra, and an edgeedge with one OY2Ti2 trigonal pyramid. In the third O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 tetrahedra. In the fourth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 trigonal pyramids that share corners with twelve OY2Ti2 tetrahedra, a cornercorner with one OY2Ti2 trigonal pyramid, and an edgeedge with one OY4 tetrahedra. In the fifth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the sixth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with seven OY2Ti2 tetrahedra, corners with two equivalent OY2Ti2 trigonal pyramids, and edges with two OY4 tetrahedra. In the seventh O site, O is bonded to two Y and two Ti atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra. In the eighth O site, O is bonded to two Y and two Ti atoms to form distorted corner-sharing OY2Ti2 tetrahedra. In the ninth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with seven OY2Ti2 tetrahedra, corners with three OY2Ti2 trigonal pyramids, and edges with two OY4 tetrahedra. In the tenth O site, O is bonded to two Y and two Ti atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ti atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y and two Ti atoms. In the thirteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the fourteenth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with seven OY4 tetrahedra, corners with five OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra. In the fifteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the sixteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the seventeenth O site, O is bonded to two Y and two Ti atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra. In the eighteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the nineteenth O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share corners with two OY2Ti2 tetrahedra, an edgeedge with one OY4 tetrahedra, and edges with two OY2Ti2 trigonal pyramids. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y and two Ti atoms. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to two Y and two Ti atoms. In the twenty-second O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OY4 tetrahedra, corners with four OY2Ti2 trigonal pyramids, and edges with two OY2Ti2 tetrahedra. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ti atom. In the twenty-fourth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OY4 tetrahedra, corners with four OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra. In the twenty-fifth O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 trigonal pyramids that share a cornercorner with one OY4 tetrahedra, corners with four OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra. In the twenty-sixth O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share corners with two OY2Ti2 tetrahedra, an edgeedge with one OY4 tetrahedra, and edges with two OY2Ti2 trigonal pyramids. In the twenty-seventh O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share corners with two OY4 tetrahedra, a cornercorner with one OY2Ti2 trigonal pyramid, edges with two OY4 tetrahedra, and an edgeedge with one OY2Ti2 trigonal pyramid. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y and two Ti atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to two Y and two Ti atoms. In the thirtieth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with five OY2Ti2 tetrahedra, corners with two OY2Ti2 trigonal pyramids, and edges with two OY4 tetrahedra. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ti atom. In the thirty-second O site, O is bonded to four Y atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the thirty-third O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with six OY4 tetrahedra, a cornercorner with one OY2Ti2 trigonal pyramid, and an edgeedge with one OY4 tetrahedra. In the thirty-fourth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the thirty-fifth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with nine OY4 tetrahedra, corners with two OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted face, edge, and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Hf–N bond distances ranging from 2.07–2.25 Å. There are one shorter (2.16 Å) and one longer (2.39 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted face, edge, and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Hf–N bond distances ranging from 2.09–2.33 Å. There are one shorter (2.08 Å) and one longer (2.27 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted face, edge, and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Hf–N bond distances ranging from 2.09–2.29 Å. There are one shorter (2.14 Å) and one longer (2.32 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted face, edge, and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Hf–N bond distances ranging from 2.04–2.23 Å. There are one shorter (2.17 Å) and one longer (2.44 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted face, edge, and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Hf–N bond distances ranging from 2.06–2.24 Å. There are one shorter (2.15 Å) and one longer (2.35 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted face, edge, and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Hf–N bond distances ranging from 2.09–2.30 Å. There are one shorter (2.08 Å) and one longer (2.26 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted face, edge, and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Hf–N bond distances ranging from 2.04–2.24 Å. There are one shorter (2.17 Å) and one longer (2.38 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted face, edge, and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Hf–N bond distances ranging from 2.08–2.30 Å. There are one shorter (2.13 Å) and one longer (2.32 Å) Hf–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing NHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing NHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing NHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a distorted see-saw-like geometry to four Hf4+ atoms. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing NHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing NHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing NHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded in a distorted see-saw-like geometry to four Hf4+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U4O7 by Materials Project

U4O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent U+3.50+ sites. In the first U+3.50+ site, U+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.38 Å. In the second U+3.50+ site, U+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.27–2.40 Å. In the third U+3.50+ site, U+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.26–2.41 Å. In the fourth U+3.50+ site, U+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.38 Å. In the fifth U+3.50+ site, U+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.38 Å. In the sixth U+3.50+ site, U+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.27–2.40 Å. In the seventh U+3.50+ site, U+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.26–2.40 Å. In the eighth U+3.50+ site, U+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.37 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to four U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the eighth O2- site, O2- is bonded to four U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the ninth O2- site, O2- is bonded to four U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to four U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the eleventh O2- site, O2- is bonded to four U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the twelfth O2- site, O2- is bonded to four U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTi7O14 by Materials Project

BaTi7O14 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.90–3.07 Å. In the second 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 2.75–3.27 Å. There are fourteen inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ 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 48–51°. There are a spread of Ti–O bond distances ranging from 1.97–2.05 Å. In the second Ti+3.71+ site, Ti+3.71+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the third Ti+3.71+ site, Ti+3.71+ 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 48–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the fourth Ti+3.71+ site, Ti+3.71+ 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 48–51°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the fifth Ti+3.71+ site, Ti+3.71+ 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 48–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the sixth Ti+3.71+ site, Ti+3.71+ 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 48–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the seventh Ti+3.71+ site, Ti+3.71+ 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 46–50°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the eighth Ti+3.71+ site, Ti+3.71+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the ninth Ti+3.71+ site, Ti+3.71+ 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 48–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the tenth Ti+3.71+ site, Ti+3.71+ 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 48–51°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the eleventh Ti+3.71+ site, Ti+3.71+ 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 46–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the twelfth Ti+3.71+ site, Ti+3.71+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the thirteenth Ti+3.71+ site, Ti+3.71+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the fourteenth Ti+3.71+ site, Ti+3.71+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti+3.71+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti+3.71+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.09–2.17 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Hf–N bond distances ranging from 2.12–2.25 Å. There are one shorter (2.11 Å) and one longer (2.24 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.17 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. The Hf–O bond length is 2.29 Å. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN5O octahedra, a cornercorner with one HfN4O2 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.08–2.21 Å. There are one shorter (2.22 Å) and one longer (2.29 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Hf–N bond distances ranging from 2.13–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.11–2.18 Å. In the eighth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Hf–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.13 Å) and one longer (2.21 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.15 Å) and one longer (2.19 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Hf–N bond distances ranging from 2.15–2.19 Å. There are one shorter (2.16 Å) and one longer (2.18 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.08–2.20 Å. There are one shorter (2.23 Å) and one longer (2.31 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.22 Å. The Hf–O bond length is 2.29 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.11–2.29 Å. There are one shorter (2.13 Å) and one longer (2.24 Å) Hf–O bond lengths. In the fourteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of corner and edge-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.08–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.15–2.25 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN5O octahedra, and an edgeedge with one HfN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Hf–N bond distances ranging from 2.09–2.15 Å. There are one shorter (2.29 Å) and one longer (2.32 Å) Hf–O bond lengths. In the sixteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Hf–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) Hf–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with nine NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with nine NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three OHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OH

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg11Ti25O60 by Materials Project

Mg11Ti25O60 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. In the eleventh Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. There are twenty-five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.13 Å. In the second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, edges with two MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. In the fourth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. In the fifth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. In the sixth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, edges with two MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. In the seventh Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. In the eighth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the ninth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Ti–O bond distances ranging from 1.82–2.23 Å. In the tenth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the twenty-fifth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. There are sixty inequivalent O sites. In the first O site, O is bonded to two Mg and two Ti atoms to form a mixture of distorted edge and corner-sharing OMg2Ti2 trigonal pyramids. In the second O site, O is bonded to one Mg and three Ti atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMg2Ti2 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the third O site, O is bonded to one Mg and three Ti atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMg2Ti2 trigonal pyramids and edges with four OTi4 trigonal pyramids. In the fourth O site, O is bonded to four Ti atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O site, O is bonded to one Mg and three Ti atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the sixth O site, O is bonded to one Mg and three Ti atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OMg2Ti2 trigonal pyramids. In the seventh O site, O is bonded to four Ti atoms to form distorted OTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the eighth O site, O is bonded to one Mg and three Ti atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OMg2Ti2 trigonal pyramids. In the ninth O site, O is bonded to one Mg and three Ti atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Mg and two Ti atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Mg and two Ti atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi4O8 by Materials Project

NaTi4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.04–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.04–2.59 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.05–2.62 Å. There are twelve inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ 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 44–53°. There are a spread of Ti–O bond distances ranging from 1.96–2.21 Å. In the second Ti+3.75+ site, Ti+3.75+ 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 46–52°. There are a spread of Ti–O bond distances ranging from 1.99–2.08 Å. In the third Ti+3.75+ site, Ti+3.75+ 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 46–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.26 Å. In the fourth Ti+3.75+ site, Ti+3.75+ 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 46–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.19 Å. In the fifth Ti+3.75+ site, Ti+3.75+ 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 44–53°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the sixth Ti+3.75+ site, Ti+3.75+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the seventh Ti+3.75+ site, Ti+3.75+ 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 48–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the eighth Ti+3.75+ site, Ti+3.75+ 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 47–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.10 Å. In the ninth Ti+3.75+ site, Ti+3.75+ 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 46–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the tenth Ti+3.75+ site, Ti+3.75+ 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 49–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the eleventh Ti+3.75+ site, Ti+3.75+ 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 46–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the twelfth Ti+3.75+ site, Ti+3.75+ 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 47–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.11 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid and corners with two equivalent ONaTi3 tetrahedra. In the ninth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.75+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.75+ atoms. In the twelfth O2- site, O2- is bonded to two Na1+ and three Ti+3.75+ atoms to form a mixture of corner and edge-sharing ONa2Ti3 square pyramids. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form ONaTi3 tetrahedra that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, and an edgeedge with one ONaTi3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form ONaTi3 tetrahedra that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and an edgeedge with one ONaTi3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a see-saw-like geometry to one Na1+ and three Ti+3.75+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.75+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the eighteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form ONaTi3 trigonal pyramids that share corners with two equivalent ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONa2Ti3 square pyramid, and an edgeedge with one ONaTi3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form ONaTi3 trigonal pyramids that share corners with two equivalent ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, and an edgeedge with one ONa2Ti3 square pyramid. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.75+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.75+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Mn5O12 by Materials Project

Mg7Mn5O12 is Caswellsilverite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are seven inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Mg–O bond lengths are 2.14 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.15 Å) and three longer (2.17 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.15 Å) and three longer (2.17 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.17 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.23 Å) and three longer (2.24 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.22 Å) and three longer (2.23 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Mn–O bond lengths are 2.22 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.22 Å) and three longer (2.23 Å) Mn–O bond lengths. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MgO6 octahedra, edges with six MgO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Mn–O bond lengths are 2.24 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mn2+ atoms to form OMn6 octahedra that share corners with six OMg3Mn3 octahedra and edges with twelve OMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to six Mn2+ atoms to form a mixture of corner and edge-sharing OMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeOF by Materials Project

FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.92 Å) and two longer (1.96 Å) Fe–O bond length. There are two shorter (2.13 Å) and one longer (2.16 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. All Fe–O bond lengths are 2.01 Å. The Fe–F bond length is 2.18 Å. In the third Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. Both Fe–O bond lengths are 1.91 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.13 Å. In the fourth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.85 Å) and two longer (1.95 Å) Fe–O bond length. There are two shorter (2.17 Å) and one longer (2.30 Å) Fe–F bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.89 Å) and one longer (2.01 Å) Fe–O bond length. There are one shorter (2.15 Å) and two longer (2.17 Å) Fe–F bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.93 Å) and two longer (1.96 Å) Fe–O bond length. There are one shorter (2.14 Å) and two longer (2.15 Å) Fe–F bond lengths. In the seventh Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There is one shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. There are two shorter (2.03 Å) and two longer (2.05 Å) Fe–F bond lengths. In the eighth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. All Fe–O bond lengths are 1.95 Å. There are one shorter (2.10 Å) and two longer (2.13 Å) Fe–F bond lengths. In the ninth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.93 Å) and one longer (1.96 Å) Fe–O bond length. There are one shorter (2.10 Å) and two longer (2.16 Å) Fe–F bond lengths. In the tenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.93 Å) and one longer (1.97 Å) Fe–O bond length. There are one shorter (2.13 Å) and two longer (2.15 Å) Fe–F bond lengths. In the eleventh Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.94 Å) and two longer (1.97 Å) Fe–O bond length. There are two shorter (2.12 Å) and one longer (2.13 Å) Fe–F bond lengths. In the twelfth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There is one shorter (1.92 Å) and two longer (1.94 Å) Fe–O bond length. There are two shorter (2.15 Å) and one longer (2.21 Å) Fe–F bond lengths. In the thirteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.92 Å) and two longer (1.94 Å) Fe–O bond length. All Fe–F bond lengths are 2.16 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is one shorter (1.92 Å) and two longer (1.93 Å) Fe–O bond length. There are two shorter (2.15 Å) and one longer (2.21 Å) Fe–F bond lengths. In the fifteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. All Fe–O bond lengths are 1.95 Å. There are two shorter (2.10 Å) and one longer (2.14 Å) Fe–F bond lengths. In the sixteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. All Fe–O bond lengths are 1.95 Å. There are two shorter (2.09 Å) and one longer (2.17 Å) Fe–F bond lengths. In the seventeenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There is one shorter (1.87 Å) and two longer (1.93 Å) Fe–O bond length. There are two shorter (2.20 Å) and one longer (2.23 Å) Fe–F bond lengths. In the eighteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. There are two shorter (2.14 Å) and one longer (2.19 Å) Fe–F bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.15–2.26 Å. There are one shorter (2.23 Å) and one longer (2.26 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Zr–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.26 Å) and one longer (2.31 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are two shorter (2.13 Å) and two longer (2.21 Å) Zr–N bond lengths. Both Zr–O bond lengths are 2.30 Å. In the fourth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.25 Å. The Zr–O bond length is 2.33 Å. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.16–2.28 Å. There are one shorter (2.15 Å) and one longer (2.27 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with five ZrN5O octahedra, a cornercorner with one ZrN4O2 pentagonal pyramid, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Zr–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.26 Å) and one longer (2.32 Å) Zr–O bond lengths. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–N bond distances ranging from 2.17–2.26 Å. There are one shorter (2.16 Å) and one longer (2.24 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–N bond distances ranging from 2.17–2.23 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.22 Å. In the ninth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are three shorter (2.19 Å) and one longer (2.22 Å) Zr–N bond lengths. There are one shorter (2.20 Å) and one longer (2.22 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Zr–N bond distances ranging from 2.17–2.25 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Zr–N bond distances ranging from 2.14–2.25 Å. The Zr–O bond length is 2.32 Å. In the twelfth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Zr–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.27 Å) and one longer (2.34 Å) Zr–O bond lengths. In the thirteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Zr–N bond distances ranging from 2.15–2.32 Å. There are one shorter (2.17 Å) and one longer (2.27 Å) Zr–O bond lengths. In the fourteenth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of corner and edge-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Zr–N bond distances ranging from 2.11–2.23 Å. There are a spread of Zr–O bond distances ranging from 2.18–2.29 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra, edges with five ZrN5O octahedra, and an edgeedge with one ZrN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Zr–N bond distances ranging from 2.13–2.19 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Zr–N bond distances ranging from 2.14–2.26 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Zr–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and edges with two OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with nine NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and edges with two OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and edges with two OZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, and edges with four NZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and edges with two OZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with five OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with nine NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, and edges with four NZr4 trigonal pyramids. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with five OZr4 trigonal pyramids, corners with seven

36 MATERIALS SCIENCE↗