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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 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 50–58°. There are a spread of Hf–N bond distances ranging from 2.08–2.12 Å. There are a spread of Hf–O bond distances ranging from 2.19–2.25 Å. In the second 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 51–53°. There are one shorter (2.12 Å) and two longer (2.15 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.10–2.25 Å. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Hf–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.14 Å) and one longer (2.20 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.07–2.11 Å. There are a spread of Hf–O bond distances ranging from 2.17–2.32 Å. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Hf–N bond distances ranging from 2.07–2.19 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.23 Å. In the sixth 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 two shorter (2.14 Å) and two longer (2.19 Å) Hf–N bond lengths. There are one shorter (2.15 Å) and one longer (2.17 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 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 2.13–2.21 Å. There are one shorter (2.16 Å) and one longer (2.22 Å) Hf–O bond lengths. In the eighth 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 50–55°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.19 Å. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hf–N bond distances ranging from 2.08–2.18 Å. Both Hf–O bond lengths are 2.28 Å. In the tenth 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 52–60°. There are a spread of Hf–N bond distances ranging from 2.12–2.25 Å. The Hf–O bond length is 2.25 Å. In the eleventh 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 53–60°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. The Hf–O bond length is 2.32 Å. In the twelfth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN3O3 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.14–2.20 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Hf–O bond lengths. In the thirteenth 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 2.10–2.20 Å. The Hf–O bond length is 2.30 Å. In the fourteenth 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 51–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.25 Å. The Hf–O bond length is 2.21 Å. In the fifteenth 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 2.08–2.17 Å. There are one shorter (2.30 Å) and one longer (2.35 Å) Hf–O bond lengths. In the sixteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–N bond distances ranging from 2.15–2.23 Å. The Hf–O bond length is 2.19 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five 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 corners with four NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with five 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 tetrahedra that share corners with four NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifth 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, edges with two NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. 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 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 seventh 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, edges with two NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the eighth 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 NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with five 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 tetrahedra that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, 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 three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the thirteenth 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 NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the fifteenth 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 sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two 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 a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, 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 a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with three NHf4 tetrahedra, and an edgeedge with one OHf4 trigonal pyramid. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3In2Bi3 by Materials Project

Na3In2Bi3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.60 Å. There are a spread of Na–Bi bond distances ranging from 3.37–3.54 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to four In and five Bi atoms. There are two shorter (3.52 Å) and two longer (3.79 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.41–3.45 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.59 Å. There are a spread of Na–Bi bond distances ranging from 3.33–3.51 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.57 Å) and two longer (3.58 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.42–3.47 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.51 Å) and two longer (3.67 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.41–3.49 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.56 Å) and two longer (3.58 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.37–3.47 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.73 Å. There are a spread of Na–Bi bond distances ranging from 3.35–3.42 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.60 Å. There are a spread of Na–Bi bond distances ranging from 3.26–3.48 Å. In the ninth Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.59 Å. There are a spread of Na–Bi bond distances ranging from 3.25–3.44 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.62 Å. There are a spread of Na–Bi bond distances ranging from 3.41–3.48 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.70 Å. There are a spread of Na–Bi bond distances ranging from 3.39–3.43 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.56 Å. There are a spread of Na–Bi bond distances ranging from 3.37–3.47 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to two equivalent Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.04–3.11 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.02–3.10 Å. In the third In site, In is bonded in a 7-coordinate geometry to three Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.19 Å. In the fourth In site, In is bonded in a 9-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.06 Å. In the fifth In site, In is bonded in a 7-coordinate geometry to three Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.16 Å. In the sixth In site, In is bonded in a 8-coordinate geometry to four Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.29 Å. In the seventh In site, In is bonded in a 9-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.03–3.08 Å. In the eighth In site, In is bonded in a 8-coordinate geometry to four Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.27 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two equivalent In atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the fourth Bi site, Bi is bonded to five Na and two equivalent In atoms to form distorted face-sharing BiNa5In2 pentagonal bipyramids. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the seventh Bi site, Bi is bonded in a 9-coordinate geometry to five Na and four In atoms. In the eighth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to five Na and four In atoms. In the tenth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the eleventh Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the twelfth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Fe5O12 by Materials Project

Li7Fe5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.08–2.25 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.14 Å) and two longer (2.15 Å) Li–O bond lengths. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.06–2.35 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are five shorter (2.14 Å) and one longer (2.15 Å) Li–O bond lengths. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.03 Å) and four longer (2.04 Å) Fe–O bond lengths. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. All Fe–O bond lengths are 2.04 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There is one shorter (1.92 Å) and five longer (1.93 Å) Fe–O bond length. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There is two shorter (1.92 Å) and four longer (1.93 Å) Fe–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the fourth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the tenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the eleventh O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six OLi4Fe2 octahedra and edges with twelve OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six OLi4Fe2 octahedra and edges with twelve OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the eighteenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the nineteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La14C14Cl9 by Materials Project

La14C14Cl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are fourteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.13–3.21 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.42–3.01 Å. There are a spread of La–Cl bond distances ranging from 3.07–3.31 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.78 Å. There are a spread of La–Cl bond distances ranging from 3.12–3.51 Å. In the fourth La3+ site, La3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted corner and face-sharing LaC5Cl3 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.45–2.80 Å. There are a spread of La–Cl bond distances ranging from 2.93–3.26 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–2.94 Å. There are two shorter (3.00 Å) and one longer (3.30 Å) La–Cl bond lengths. In the sixth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.65–2.86 Å. There are a spread of La–Cl bond distances ranging from 2.95–3.30 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–3.03 Å. There are a spread of La–Cl bond distances ranging from 3.06–3.32 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.13–3.22 Å. In the ninth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.85 Å. There are a spread of La–Cl bond distances ranging from 2.98–3.26 Å. In the tenth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.82 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.32 Å. In the eleventh La3+ site, La3+ is bonded in a 6-coordinate geometry to four C+2.36- and two Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.76 Å. There are one shorter (3.11 Å) and one longer (3.28 Å) La–Cl bond lengths. In the twelfth La3+ site, La3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted corner and face-sharing LaC5Cl3 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.46–2.80 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.25 Å. In the thirteenth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.65–2.86 Å. There are a spread of La–Cl bond distances ranging from 3.00–3.29 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.42–2.94 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.32 Å. There are fourteen inequivalent C+2.36- sites. In the first C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the second C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the third C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 68°. The C–C bond length is 1.35 Å. In the fifth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the sixth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the seventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.34 Å. In the eighth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the ninth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the tenth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the eleventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the twelfth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the thirteenth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the fourteenth C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5MnV3O8 by Materials Project

Li5V3MnO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.88 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.39 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.09–2.38 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.39 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.10–2.40 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.10–2.40 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the eleventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.10–2.40 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. In the fifteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.88 Å. In the sixteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.88 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.10–2.39 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.09–2.39 Å. In the twentieth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.88 Å. There are twelve inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.05–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.05–2.12 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.04–2.12 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.05–2.12 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.06–2.12 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.06–2.11 Å. In the seventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.06–2.11 Å. In the eighth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.05–2.12 Å. In the ninth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.06–2.11 Å. In the tenth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.05–2.11 Å. In the eleventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.04–2.13 Å. In the twelfth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.06–2.09 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.22 Å) and two longer (2.23 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 six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Mn–O bond distances ranging from 2.21–2.23 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are five shorter (2.22 Å) and one longer (2.23 Å) Mn–O bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Mn–O bond distances ranging from 2.21–2.23 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two V3+, and one Mn2+ atom to form distorted OLi3MnV2 octahedra that share corners with seven OLi3V3 octahedra and edges with ten OLi3MnV2 octahedra. The corner-sharing octahedra tilt

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Cr2O9 by Materials Project

Li8Cr2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with four LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with two LiO6 octahedra, edges with two CrO6 octahedra, edges with two LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with three CrO6 octahedra, edges with four LiO6 octahedra, edges with four LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with two CrO6 octahedra, edges with four LiO6 octahedra, edges with five LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three CrO6 octahedra, edges with two equivalent LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with three CrO6 octahedra, corners with three LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent CrO6 octahedra, edges with three LiO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one CrO6 octahedra, corners with five LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with two LiO6 octahedra, edges with three CrO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four CrO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four CrO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four CrO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four CrO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three CrO6 octahedra, corners with three LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with two LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one CrO6 octahedra, corners with two equivalent LiO6 octahedra, corners with five LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and edges with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–13°. There are two shorter (2.01 Å) and three longer (2.05 Å) Li–O bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three CrO6 octahedra, edges with two equivalent LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with two CrO6 octahedra, edges with four LiO6 octahedra, edges with five LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the fifteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with four LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with two LiO6 octahedra, edges with two CrO6 octahedra, edges with two LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–22°. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with three CrO6 octahedra, edges with four LiO6 octahedra, edges with four LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three CrO6 octahedra, corners with three LiO5 square pyramids, edges with two LiO6 octahedra, edges with eight LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cr–O bond distances ranging from 1.83–2.04 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three LiO5 square pyramids, an edgeedge with one CrO6 octahedra, edges with three LiO6 octahedra, edges with seven LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Cr–O bond distances ranging from 1.74–2.10 Å. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three CrO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with three LiO6 octahedra, edges with eight LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Cr–O bond distances ranging from 1.80–2.21 Å. In the fourth Cr5+ site, Cr5+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five LiO5 square pyramids, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, edges with seven LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cr–O bond distances ranging from 1.72–2.38 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form OLi5Cr octahedra that share corners with six OLi4Cr2 octahedra and edges with ten OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 2–26°. In the second O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 6–18°. In the third O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of distorted edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 7–26°. In the fourth O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 8–18°. In the fifth O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 4–14°. In the sixth O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 5–15°. In the seventh O2- site, O2- is bonded to four Li1+ and two Cr5+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. In the eighth O2- site, O2- is bonded to four Li1+ and two Cr5+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. In the ninth O2- site, O2- is bonded to four Li1+ and two Cr5+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the tenth O2- site, O2- is bonded to four Li1+ and two Cr5+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4Cr2 octahedra and edges with ten OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 5–22°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Cr5+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4Cr2 octahedra and edges with ten OLi5Cr octahedra. The corner-sharing oct

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 distorted ZrN4O2 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.17–2.24 Å. There are one shorter (2.18 Å) and one longer (2.22 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are three shorter (2.20 Å) and one longer (2.21 Å) Zr–N bond lengths. Both Zr–O bond lengths are 2.21 Å. In the third 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 four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.32 Å) and one longer (2.33 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are two shorter (2.18 Å) and two longer (2.22 Å) Zr–N bond lengths. There are one shorter (2.21 Å) and one longer (2.22 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Zr–N bond distances ranging from 2.10–2.21 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.27 Å. In the seventh Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form ZrN3O3 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–59°. There are one shorter (2.12 Å) and two longer (2.14 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.24–2.27 Å. In the eighth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.14–2.23 Å. There are two shorter (2.18 Å) and one longer (2.23 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–N bond distances ranging from 2.16–2.26 Å. The Zr–O bond length is 2.34 Å. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.24 Å. There are one shorter (2.26 Å) and one longer (2.30 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–N bond distances ranging from 2.10–2.21 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.28 Å. In the twelfth Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.20–2.27 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Zr–N bond distances ranging from 2.14–2.27 Å. The Zr–O bond length is 2.28 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Zr–N bond distances ranging from 2.16–2.20 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.27 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Zr–N bond distances ranging from 2.13–2.26 Å. The Zr–O bond length is 2.32 Å. In the sixteenth 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 four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Zr–N bond distances ranging from 2.14–2.24 Å. There are one shorter (2.27 Å) and one longer (2.32 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 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 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 NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. 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 OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with five 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 distorted NZr4 trigonal pyramids that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five 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 d

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4V2O5 by Materials Project

Na4V2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four VO5 square pyramids, corners with five NaO5 trigonal bipyramids, edges with two equivalent NaO5 square pyramids, edges with three VO5 square pyramids, and edges with three NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.44 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four VO5 square pyramids, corners with five NaO5 trigonal bipyramids, edges with three VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, corners with four VO5 square pyramids, corners with four NaO5 trigonal bipyramids, edges with three VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent NaO5 square pyramids, corners with four VO5 square pyramids, corners with two NaO5 trigonal bipyramids, an edgeedge with one NaO5 square pyramid, edges with three VO5 square pyramids, and edges with four NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four VO5 square pyramids, corners with five NaO5 trigonal bipyramids, edges with three VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. In the sixth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four VO5 square pyramids, corners with five NaO5 trigonal bipyramids, edges with two equivalent NaO5 square pyramids, edges with three VO5 square pyramids, and edges with three NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.43 Å. In the seventh Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with four VO5 square pyramids, corners with five NaO5 trigonal bipyramids, edges with three VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, corners with four VO5 square pyramids, corners with four NaO5 trigonal bipyramids, edges with three VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO5 square pyramid, corners with eight NaO5 trigonal bipyramids, an edgeedge with one NaO5 square pyramid, edges with two equivalent VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.93–2.10 Å. In the second V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO5 square pyramid, corners with two equivalent NaO5 square pyramids, corners with six NaO5 trigonal bipyramids, edges with two equivalent VO5 square pyramids, and edges with six NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.94–2.08 Å. In the third V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one VO5 square pyramid, corners with seven NaO5 trigonal bipyramids, an edgeedge with one NaO5 square pyramid, edges with two equivalent VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.95–2.08 Å. In the fourth V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one VO5 square pyramid, corners with seven NaO5 trigonal bipyramids, an edgeedge with one NaO5 square pyramid, edges with two equivalent VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.92–2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. In the second O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–28°. In the third O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. In the fifth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the sixth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the seventh O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. In the eighth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the ninth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. In the tenth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–28°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to two N3- and four O2- atoms to form SnN2O4 octahedra that share corners with five SnN3O3 octahedra and edges with five SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are one shorter (2.13 Å) and one longer (2.14 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.15–2.18 Å. In the second Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.16 Å) and two longer (2.17 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.12–2.35 Å. In the third Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with five SnN2O4 octahedra and edges with six SnN6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sn–N bond distances ranging from 2.18–2.23 Å. There are a spread of Sn–O bond distances ranging from 2.09–2.25 Å. In the fourth Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Sn–N bond distances ranging from 2.09–2.16 Å. There are one shorter (2.38 Å) and one longer (2.48 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with five SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Sn–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.17 Å) and one longer (2.28 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with five SnN2O4 octahedra and edges with five SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.11–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.15–2.26 Å. In the seventh Sn4+ site, Sn4+ is bonded to six N3- atoms to form SnN6 octahedra that share corners with five SnN4O2 octahedra and edges with five SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Sn–N bond distances ranging from 2.22–2.27 Å. In the eighth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN3O3 octahedra and edges with five SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.10–2.21 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) Sn–O bond lengths. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Sn–N bond distances ranging from 2.13–2.19 Å. There are one shorter (2.26 Å) and one longer (2.30 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN2O4 octahedra and edges with five SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Sn–N bond distances ranging from 2.11–2.21 Å. There are one shorter (2.29 Å) and one longer (2.33 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with four SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sn–N bond distances ranging from 2.16–2.23 Å. Both Sn–O bond lengths are 2.20 Å. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with five SnN4O2 octahedra and edges with five SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Sn–N bond distances ranging from 2.13–2.23 Å. The Sn–O bond length is 2.51 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN6 octahedra and edges with six SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sn–N bond distances ranging from 2.10–2.19 Å. There are one shorter (2.28 Å) and one longer (2.35 Å) Sn–O bond lengths. In the fourteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with five SnN4O2 octahedra and edges with six SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sn–N bond distances ranging from 2.12–2.25 Å. The Sn–O bond length is 2.41 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN2O4 octahedra and edges with five SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.09–2.27 Å. There are one shorter (2.17 Å) and one longer (2.29 Å) Sn–O bond lengths. In the sixteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with five SnN2O4 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–N bond distances ranging from 2.15–2.27 Å. The Sn–O bond length is 2.18 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with three OSn4 trigonal pyramids. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with three OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fifth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the third O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Sn4+ atoms to fo

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 three N3- and three O2- atoms to form HfN3O3 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.16 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.21 Å. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.15 Å) and one longer (2.23 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Hf–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.14 Å) and one longer (2.19 Å) Hf–O bond lengths. In the fourth 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 HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.07–2.24 Å. There are one shorter (2.19 Å) and one longer (2.35 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Hf–N bond distances ranging from 2.06–2.19 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.26 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 HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.20 Å. There are one shorter (2.19 Å) and one longer (2.27 Å) Hf–O bond lengths. In the seventh 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 HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.14–2.20 Å. There are one shorter (2.14 Å) and one longer (2.22 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.21 Å. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.08–2.19 Å. There are one shorter (2.26 Å) and one longer (2.28 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. The Hf–O bond length is 2.33 Å. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Hf–N bond distances ranging from 2.15–2.19 Å. There are one shorter (2.14 Å) and one longer (2.18 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN3O3 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Hf–N bond distances ranging from 2.12–2.26 Å. The Hf–O bond length is 2.25 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.10–2.17 Å. Both Hf–O bond lengths are 2.26 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN3O3 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hf–N bond distances ranging from 2.08–2.16 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.26 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.25 Å. The Hf–O bond length is 2.21 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–N bond distances ranging from 2.14–2.25 Å. The Hf–O bond length is 2.19 Å. There are sixteen inequivalent N3- sites. In the first 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 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 five 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 third 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 fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifth 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 sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four OHf4 trigonal pyramids, corners with eight 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 a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six 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 eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 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 six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the tenth 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 eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the twelfth 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 NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the fourteenth 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 fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four OHf4 trigonal pyramids, corners with eight 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 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. There are eight inequivalent O2- sites. In the first O2- site, O2-

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 two N3- and four O2- atoms to form HfN2O4 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are one shorter (2.06 Å) and one longer (2.10 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.11–2.24 Å. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN2O4 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Hf–N bond distances ranging from 2.07–2.17 Å. There are two shorter (2.16 Å) and one longer (2.23 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN2O4 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN5O octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Hf–N bond distances ranging from 2.16–2.19 Å. Both Hf–O bond lengths are 2.15 Å. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN5O octahedra, edges with five HfN2O4 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.08–2.16 Å. There are one shorter (2.36 Å) and one longer (2.39 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Hf–N bond distances ranging from 2.06–2.20 Å. There are two shorter (2.15 Å) and one longer (2.25 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with five HfN2O4 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Hf–N bond distances ranging from 2.11–2.23 Å. The Hf–O bond length is 2.37 Å. In the seventh Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN2O4 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hf–N bond distances ranging from 2.13–2.24 Å. The Hf–O bond length is 2.30 Å. In the eighth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.22 Å. The Hf–O bond length is 2.33 Å. In the ninth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Hf–N bond distances ranging from 2.09–2.24 Å. The Hf–O bond length is 2.30 Å. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Hf–N bond distances ranging from 2.08–2.20 Å. There are one shorter (2.21 Å) and one longer (2.27 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Hf–N bond distances ranging from 2.07–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.29 Å. In the twelfth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN2O4 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.20 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.19 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.10–2.16 Å. There are one shorter (2.25 Å) and one longer (2.27 Å) Hf–O bond lengths. In the fourteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN2O4 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are one shorter (2.08 Å) and two longer (2.15 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.14–2.27 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.12–2.23 Å. The Hf–O bond length is 2.23 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form distorted HfN6 octahedra that share corners with six HfN2O4 octahedra 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 2.16–2.24 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven 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 tetrahedra that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two 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 fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the sixth 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 NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five 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 tetrahedra that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the ninth 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 NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, 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 three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the twelfth 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 NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven 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 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, 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 corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two 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 two OHf4 trigonal pyrami

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe11O17 by Materials Project

NaFe11O17 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.90–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.93–2.98 Å. There are twenty-two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.80–1.92 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There is four shorter (1.98 Å) and two longer (1.99 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There is five shorter (1.99 Å) and one longer (2.00 Å) Fe–O bond length. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Fe–O bond distances ranging from 1.77–1.90 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Fe–O bond distances ranging from 1.78–1.92 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.80–1.92 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.92 Å) and three longer (1.95 Å) Fe–O bond length. In the twenty-first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3FeCo2P3 by Materials Project

Mn3FeCo2P3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.53 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to two Fe, four Co, and five P atoms. Both Mn–Fe bond lengths are 2.72 Å. There are two shorter (2.66 Å) and two longer (2.69 Å) Mn–Co bond lengths. There are a spread of Mn–P bond distances ranging from 2.43–2.53 Å. In the third Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.53 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to one Fe, five Co, and five P atoms. The Mn–Fe bond length is 2.71 Å. There are a spread of Mn–Co bond distances ranging from 2.67–2.72 Å. There are a spread of Mn–P bond distances ranging from 2.44–2.52 Å. In the fifth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.53 Å. In the sixth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.53 Å. In the seventh Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.51 Å. In the eighth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.53 Å. In the ninth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.53 Å. In the tenth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.51 Å. In the eleventh Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.52 Å. In the twelfth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to one Mn and four P atoms to form distorted corner-sharing FeMnP4 tetrahedra. There are three shorter (2.20 Å) and one longer (2.24 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to one Mn and four P atoms to form distorted corner-sharing FeMnP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.23 Å. In the third Fe site, Fe is bonded to four P atoms to form distorted corner-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.23 Å. In the fourth Fe site, Fe is bonded to one Mn and four P atoms to form distorted corner-sharing FeMnP4 tetrahedra. There are three shorter (2.20 Å) and one longer (2.24 Å) Fe–P bond lengths. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.24 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to one Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.24 Å. In the third Co site, Co is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.19–2.25 Å. In the fourth Co site, Co is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.19–2.25 Å. In the fifth Co site, Co is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Co–P bond distances ranging from 2.18–2.24 Å. In the sixth Co site, Co is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.24 Å. In the seventh Co site, Co is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.19–2.25 Å. In the eighth Co site, Co is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.24 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Mn, two Fe, and two equivalent Co atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Mn, one Fe, and three Co atoms. In the third P site, P is bonded in a 9-coordinate geometry to five Mn, one Fe, and three Co atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to five Mn, two Fe, and two equivalent Co atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to five Mn, one Fe, and three Co atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to five Mn, one Fe, and three Co atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to five Mn, two equivalent Fe, and two Co atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to five Mn, two equivalent Fe, and two Co atoms. In the ninth P site, P is bonded in a 9-coordinate geometry to five Mn, two equivalent Fe, and two Co atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to five Mn and four Co atoms. In the eleventh P site, P is bonded in a 9-coordinate geometry to five Mn, two equivalent Fe, and two Co atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to five Mn and four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe11O17 by Materials Project

KFe11O17 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.97–3.47 Å. In the second 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 3.00–3.47 Å. There are twenty-two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Fe–O bond distances ranging from 1.81–1.90 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Fe–O bond distances ranging from 1.79–1.91 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are one shorter (2.02 Å) and five longer (2.04 Å) Fe–O bond lengths. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the tenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.82 Å) and three longer (1.90 Å) Fe–O bond length. In the seventeenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.79–1.90 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is one shorter (1.93 Å) and three longer (1.94 Å) Fe–O bond length. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is one shorter (1.93 Å) and three longer (1.94 Å) Fe–O bond length. In the twenty-first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the thirty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Se11 by Materials Project

Dy6Se11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.98–3.14 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.00 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.03 Å. In the fourth Dy3+ site, Dy3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.89–2.99 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.00 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.13 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.13 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.25 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.08 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–2.99 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.87–2.93 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.08 Å. In the thirteenth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.25 Å. In the fourteenth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.20 Å. In the fifteenth Dy3+ site, Dy3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.86–2.95 Å. In the sixteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.03 Å. In the seventeenth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.18 Å. In the eighteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.00 Å. In the nineteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.03 Å. In the twentieth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.03 Å. In the twenty-first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.12 Å. In the twenty-second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.97–3.04 Å. In the twenty-third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.01 Å. In the twenty-fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.05 Å. There are forty-four inequivalent Se+1.64- sites. In the first Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the second Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the third Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the fourth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the fifth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the sixth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the seventh Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the eighth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.46 Å. In the ninth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.55 Å. In the tenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the eleventh Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ atoms. In the twelfth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. In the thirteenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.84 Å. In the fourteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the fifteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the sixteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the seventeenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the eighteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the nineteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twentieth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twenty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ and two Se+1.64- atoms. The Se–Se bond length is 2.54 Å. In the twenty-second Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ atoms. In the twenty-third Se+1.64- site, Se+1.64- is bonded in a 2-coordinate geometry to four Dy3+ and one Se+1.64- atom. In the twenty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.85 Å. In the twenty-fifth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-sixth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-seventh Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-eighth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-ninth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the thirtieth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the thirty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ and two Se+1.64- atoms. The Se–Se bond length is 2.53 Å. In the thirty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the thirty-third Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. In the thirty-fourth Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ atoms. In the thirty-fifth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the thirty-sixth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the thirty-seventh Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the thirty-eighth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the thirty-ninth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the fortieth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the forty-first Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the forty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the forty-third Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the forty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Dy3+ and one Se+1.64- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Se11 by Materials Project

Ho6Se11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.96–3.13 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–3.00 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.93–3.01 Å. In the fourth Ho3+ site, Ho3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.87–2.98 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–2.99 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.12 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.13 Å. In the eighth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.93–3.26 Å. In the ninth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.06 Å. In the tenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–2.97 Å. In the eleventh Ho3+ site, Ho3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.86–2.91 Å. In the twelfth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.93–3.07 Å. In the thirteenth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.25 Å. In the fourteenth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.20 Å. In the fifteenth Ho3+ site, Ho3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.85–2.93 Å. In the sixteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.01 Å. In the seventeenth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.17 Å. In the eighteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–2.99 Å. In the nineteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–3.02 Å. In the twentieth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–3.03 Å. In the twenty-first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–3.12 Å. In the twenty-second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–3.02 Å. In the twenty-third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.04 Å. In the twenty-fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–3.00 Å. There are forty-four inequivalent Se+1.64- sites. In the first Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the second Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the third Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the fourth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the fifth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the sixth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the seventh Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the eighth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Ho3+ and one Se+1.64- atom. The Se–Se bond length is 2.46 Å. In the ninth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the tenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the eleventh Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ atoms. In the twelfth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the thirteenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ and one Se+1.64- atom. The Se–Se bond length is 2.86 Å. In the fourteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the fifteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the sixteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the seventeenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the eighteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the nineteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twentieth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ and two Se+1.64- atoms. The Se–Se bond length is 2.52 Å. In the twenty-second Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ atoms. In the twenty-third Se+1.64- site, Se+1.64- is bonded in a 2-coordinate geometry to four Ho3+ and one Se+1.64- atom. In the twenty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ and one Se+1.64- atom. The Se–Se bond length is 2.86 Å. In the twenty-fifth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-sixth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-seventh Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-eighth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-ninth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the thirtieth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the thirty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ and two Se+1.64- atoms. The Se–Se bond length is 2.52 Å. In the thirty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the thirty-third Se+1.64- site, Se+1.64- is bonded in a 2-coordinate geometry to four Ho3+ and one Se+1.64- atom. In the thirty-fourth Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ atoms. In the thirty-fifth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the thirty-sixth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the thirty-seventh Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the thirty-eighth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the thirty-ninth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the fortieth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the forty-first Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the forty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the forty-third Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the forty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Ho3+ and one Se+1.64- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAl22O34 by Materials Project

PrAl22O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.89 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.89 Å. There are twenty-three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.92 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the fourth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the thirteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.82 Å) and two longer (1.83 Å) Al–O bond length. In the fourteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the sixteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the seventeenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the nineteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the twentieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.90 Å) and four longer (1.92 Å) Al–O bond length. In the twenty-first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.82 Å) and two longer (1.83 Å) Al–O bond length. In the twenty-second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the twenty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Pr and three Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Pr and two Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Pr and three Al atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Pr and two Al atoms. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirty-second O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the thirty-third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the thirty-fourth O site, O is bonded in a trigonal planar geometry to three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl22O34 by Materials Project

LaAl22O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.90 Å. In the second La2+ site, La2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.90 Å. There are twenty-three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.82 Å) and two longer (1.83 Å) Al–O bond length. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the fifteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the sixteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.09 Å. In the nineteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.82 Å) and two longer (1.83 Å) Al–O bond length. In the twentieth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. In the twenty-first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the twenty-second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the twenty-third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one La2+ and three Al3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one La2+ and three Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗