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DOE OSTI2020

Materials Data on Li19V12O32 by Materials Project

Li19V12O32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.01–2.52 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.04–2.55 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of Li–O bond distances ranging from 2.03–2.57 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 2.04–2.27 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four VO6 octahedra, edges with four VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Li–O bond distances ranging from 1.97–2.47 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.61 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four VO6 octahedra, edges with four VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Li–O bond distances ranging from 1.97–2.50 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with four VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 1.99–2.27 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO6 octahedra, edges with four VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. There are nine inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO6 octahedra, edges with four VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of V–O bond distances ranging from 1.93–2.16 Å. In the second V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO6 octahedra, edges with four VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of V–O bond distances ranging from 1.86–2.16 Å. In the third V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO6 octahedra, edges with four VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of V–O bond distances ranging from 1.98–2.16 Å. In the fourth V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO6 octahedra, edges with three VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of V–O bond distances ranging from 1.77–2.08 Å. In the fifth V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO6 octahedra, edges with three VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of V–O bond distances ranging from 1.77–2.09 Å. In the sixth V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO6 octahedra, edges with three VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of V–O bond distances ranging from 1.77–2.07 Å. In the seventh V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of V–O bond distances ranging from 1.74–2.23 Å. In the eighth V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of V–O bond distances ranging from 1.75–2.20 Å. In the ninth V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of V–O bond distances ranging from 1.75–2.19 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+3.75+ atoms to form distorted OLi3V3 octahedra that share corners with five OLi4V2 octahedra, a cornercorner with one OLi4V square pyramid, and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the second O2- site, O2- is bonded to three Li1+ and three V+3.75+ atoms to form distorted OLi3V3 octahedra that share corners with five OLi4V2 octahedra, a cornercorner with one OLi4V square pyramid, edges with eleven OLi4V2 octahedra, and an edgeedge with one OLi2V3 square pyramid. The corner-sharing octahedra tilt angles range from 3–16°. In the third O2- site, O2- is bonded to three Li1+ and three V+3.75+ atoms to form distorted OLi3V3 octahedra that share corners with four OLi3V3 octahedra, corners with two equivalent OLi4V square pyramids, edges with ten OLi4V2 octahedra, an edgeedge with one OLi3V2 square pyramid, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–15°. In the fourth O2- site, O2- is bonded to four Li1+ and two V+3.75+ atoms to form distorted OLi4V2 octahedra that share corners with five OLi4V2 octahedra, a cornercorner with one OLi3V2 square pyramid, and edges with twelve OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the fifth O2- site, O2- is bonded to four Li1+ and two V+3.75+ atoms to form distorted OLi4V2 octahedra that share corners with five OLi4V2 octahedra, a cornercorner with one OLi3V2 square pyramid, edges with eleven OLi3V3 octahedra, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–16°. In the sixth O2- site, O2- is bonded to four Li1+ and two V+3.75+ atoms to form distorted OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the seventh O2- site, O2- is bonded to three Li1+ and three V+3.75+ atoms to form OLi3V3 octahedra that share corners with three OLi5V octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi3V3 octahedra, and edges with three OLi4V square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. In the eighth O2- site, O2- is bonded to two Li1+ and three V+3.75+ atoms to form OLi2V3 square pyramids that share corners with five OLi3V3 octahedra, corners with three OLi4V square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the ninth O2- site, O2- is bonded to three Li1+ and three V+3.75+ atoms to form OLi3V3 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, edges with five OLi2V3 square pyramids, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–14°. In the tenth O2- site, O2- is bonded to four Li1+ and one V+3.75+ atom to form OLi4V square pyramids that share corners with five OLi5V octahedra, corners with four OLi2V3 square pyramids, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the eleventh O2- site, O2- is bonded to five Li1+ and one V+3.75+ atom to form OLi5V octahedra that share corners with three OLi4V2 octahedra, corners with two equivalent OLi4V square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with nine OLi3V3 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the twelf

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo7S8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr10HN8 by Materials Project

Zr10N8H crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Zr+2.30+ sites. In the first Zr+2.30+ site, Zr+2.30+ is bonded to five N3- atoms to form ZrN5 square pyramids that share corners with three ZrHN5 octahedra, corners with six ZrN5 square pyramids, edges with three ZrHN5 octahedra, and edges with five ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–N bond distances ranging from 2.23–2.33 Å. In the second Zr+2.30+ site, Zr+2.30+ is bonded to five N3- atoms to form ZrN5 square pyramids that share corners with three ZrHN5 octahedra, corners with six ZrN5 square pyramids, edges with four ZrHN5 octahedra, and edges with four ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–N bond distances ranging from 2.22–2.33 Å. In the third Zr+2.30+ site, Zr+2.30+ is bonded to five N3- atoms to form ZrN5 square pyramids that share corners with three ZrHN5 octahedra, corners with six ZrN5 square pyramids, edges with four ZrHN5 octahedra, and edges with four ZrN5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Zr–N bond distances ranging from 2.22–2.34 Å. In the fourth Zr+2.30+ site, Zr+2.30+ is bonded to five N3- atoms to form ZrN5 square pyramids that share corners with three ZrHN5 octahedra, corners with six ZrN5 square pyramids, edges with three ZrHN5 octahedra, and edges with five ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–N bond distances ranging from 2.23–2.33 Å. In the fifth Zr+2.30+ site, Zr+2.30+ is bonded to five N3- and one H1+ atom to form ZrHN5 octahedra that share corners with two ZrHN5 octahedra, corners with four ZrN5 square pyramids, edges with five ZrHN5 octahedra, and edges with seven ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–N bond distances ranging from 2.24–2.35 Å. The Zr–H bond length is 2.37 Å. In the sixth Zr+2.30+ site, Zr+2.30+ is bonded to four N3- and one H1+ atom to form ZrHN4 square pyramids that share corners with two ZrHN5 octahedra, corners with seven ZrN5 square pyramids, edges with six ZrHN5 octahedra, and edges with two ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–N bond distances ranging from 2.29–2.32 Å. The Zr–H bond length is 2.30 Å. In the seventh Zr+2.30+ site, Zr+2.30+ is bonded to five N3- and one H1+ atom to form ZrHN5 octahedra that share corners with two ZrHN5 octahedra, corners with four ZrN5 square pyramids, edges with six ZrHN5 octahedra, and edges with six ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–N bond distances ranging from 2.23–2.35 Å. The Zr–H bond length is 2.35 Å. In the eighth Zr+2.30+ site, Zr+2.30+ is bonded to five N3- and one H1+ atom to form ZrHN5 octahedra that share corners with two ZrHN5 octahedra, corners with four ZrN5 square pyramids, edges with six ZrHN5 octahedra, and edges with six ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–N bond distances ranging from 2.23–2.35 Å. The Zr–H bond length is 2.37 Å. In the ninth Zr+2.30+ site, Zr+2.30+ is bonded to four N3- and one H1+ atom to form ZrHN4 square pyramids that share corners with two ZrHN5 octahedra, corners with seven ZrN5 square pyramids, edges with six ZrHN5 octahedra, and edges with two ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–N bond distances ranging from 2.29–2.32 Å. The Zr–H bond length is 2.38 Å. In the tenth Zr+2.30+ site, Zr+2.30+ is bonded to five N3- and one H1+ atom to form ZrHN5 octahedra that share corners with two ZrHN5 octahedra, corners with four ZrN5 square pyramids, edges with five ZrHN5 octahedra, and edges with seven ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–N bond distances ranging from 2.24–2.35 Å. The Zr–H bond length is 2.33 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share a cornercorner with one HZr6 octahedra, corners with five NZr6 octahedra, an edgeedge with one HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share corners with five NZr6 octahedra, an edgeedge with one HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share a cornercorner with one HZr6 octahedra, corners with five NZr6 octahedra, an edgeedge with one HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share corners with five NZr6 octahedra, an edgeedge with one HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share a cornercorner with one HZr6 octahedra, corners with five NZr6 octahedra, edges with two equivalent HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share corners with five NZr6 octahedra, edges with two equivalent HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share a cornercorner with one HZr6 octahedra, corners with five NZr6 octahedra, edges with two equivalent HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share corners with five NZr6 octahedra, edges with two equivalent HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. H1+ is bonded to six Zr+2.30+ atoms to form HZr6 octahedra that share corners with four NZr6 octahedra and edges with twelve NZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc20O19 by Materials Project

Sc20O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.26 Å. In the second Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with five ScO6 octahedra, corners with four ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.25 Å) and three longer (2.26 Å) Sc–O bond lengths. In the third Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two ScO6 octahedra, corners with four ScO5 square pyramids, edges with nine ScO6 octahedra, and edges with three ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.22–2.25 Å. In the fourth Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with four ScO6 octahedra, corners with five ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Sc–O bond distances ranging from 2.24–2.27 Å. In the fifth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two ScO6 octahedra, corners with four ScO5 square pyramids, edges with nine ScO6 octahedra, and edges with three ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.22–2.25 Å. In the sixth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.27 Å. In the seventh Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with four ScO6 octahedra, corners with two ScO5 square pyramids, edges with ten ScO6 octahedra, and edges with two ScO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sc–O bond distances ranging from 2.22–2.24 Å. In the eighth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.26 Å. In the ninth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two ScO6 octahedra, corners with four ScO5 square pyramids, edges with nine ScO6 octahedra, and edges with three ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sc–O bond distances ranging from 2.21–2.25 Å. In the tenth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.26 Å. In the eleventh Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two ScO6 octahedra, corners with four ScO5 square pyramids, edges with nine ScO6 octahedra, and edges with three ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.21–2.24 Å. In the twelfth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.27 Å. In the thirteenth Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with five ScO6 octahedra, corners with four ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.26 Å) and one longer (2.27 Å) Sc–O bond lengths. In the fourteenth Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with four ScO6 octahedra, corners with five ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.24 Å) and four longer (2.26 Å) Sc–O bond lengths. In the fifteenth Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with five ScO6 octahedra, corners with four ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.25–2.27 Å. In the sixteenth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sc–O bond distances ranging from 2.23–2.27 Å. In the seventeenth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with four ScO6 octahedra, corners with two ScO5 square pyramids, edges with ten ScO6 octahedra, and edges with two ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Sc–O bond distances ranging from 2.21–2.24 Å. In the eighteenth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sc–O bond distances ranging from 2.22–2.27 Å. In the nineteenth Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with five ScO6 octahedra, corners with four ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.26 Å) and one longer (2.27 Å) Sc–O bond lengths. In the twentieth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.26 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eighth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the ninth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eleventh O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the twelfth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the thirteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the sixteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventeenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the nineteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba25(Bi5O18)3 by Materials Project

Ba25(Bi5O18)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.24 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.45 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.28 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.24 Å. In the fifth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.29 Å. In the sixth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 3.02–3.24 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.27 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.42 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.44 Å. In the tenth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.09 Å. In the eleventh Ba site, Ba is bonded in a distorted pentagonal planar geometry to five O atoms. There are three shorter (2.52 Å) and two longer (2.67 Å) Ba–O bond lengths. In the twelfth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35 Å. In the thirteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.27 Å. In the fourteenth Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.56 Å) and one longer (2.60 Å) Ba–O bond lengths. In the fifteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.15 Å. In the sixteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.27 Å. In the seventeenth Ba site, Ba is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.61 Å) and two longer (2.87 Å) Ba–O bond lengths. In the eighteenth Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.74 Å. In the nineteenth Ba site, Ba is bonded to five O atoms to form BaO5 square pyramids that share corners with three equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ba–O bond distances ranging from 2.44–2.59 Å. In the twentieth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.32 Å. In the twenty-first Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.85 Å. In the twenty-second Ba site, Ba is bonded to five O atoms to form distorted BaO5 square pyramids that share corners with five BiO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.52–2.60 Å. In the twenty-third Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.80 Å. In the twenty-fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.26 Å. In the twenty-fifth Ba site, Ba is bonded to five O atoms to form distorted BaO5 square pyramids that share corners with five BiO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.48–2.67 Å. There are fifteen inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Bi–O bond distances ranging from 2.18–2.24 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Bi–O bond distances ranging from 2.21–2.28 Å. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Bi–O bond distances ranging from 2.25–2.34 Å. In the fourth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. In the fifth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Bi–O bond distances ranging from 2.17–2.21 Å. In the sixth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. In the seventh Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Bi–O bond distances ranging from 2.21–2.35 Å. In the eighth Bi site, Bi is bonded to five O atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.30 Å. In the ninth Bi site, Bi is bonded to five O atoms to form distorted corner-sharing BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Bi–O bond distances ranging from 2.13–2.35 Å. In the tenth Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.09–2.43 Å. In the eleventh Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.37 Å. In the twelfth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with five BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.31 Å. In the thirteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with five BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.15 Å. In the fourteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.01–2.16 Å. In the fifteenth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent BaO5 square pyramids. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Bi–O bond distances ranging from 2.14–2.20 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Ba and one Bi atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ba and one Bi atom. In the third O site, O is bonded in a 5-coordinate geometry to four Ba and one Bi atom. In the fourth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ba and two Bi atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the eighth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the ninth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twelfth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the thirteenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fourteenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Bi atoms. In the sixteenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the seventeenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighteenth O site, O is bonded in a distorted see-saw-like geometry to two Ba and two Bi atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to three Ba and two Bi atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the twenty-first O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to five Ba and one Bi atom. In the twenty-fourth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the twenty-fifth O site, O is bonded in a see-saw-like geometry to two Ba and two Bi atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to four Ba and one Bi atom. In the twenty-seventh O site, O is bonded in a 6-coordinate g

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe15O16 by Materials Project

Fe15O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Fe+2.13+ sites. In the first Fe+2.13+ site, Fe+2.13+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.74 Å. In the second Fe+2.13+ site, Fe+2.13+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–66°. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. In the third Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Fe–O bond distances ranging from 2.06–2.36 Å. In the fourth Fe+2.13+ site, Fe+2.13+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.72 Å. In the fifth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent FeO4 tetrahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Fe–O bond distances ranging from 2.08–2.28 Å. In the sixth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Fe–O bond distances ranging from 2.12–2.33 Å. In the seventh Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent FeO4 tetrahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Fe–O bond distances ranging from 2.07–2.29 Å. In the eighth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Fe–O bond distances ranging from 2.11–2.33 Å. In the ninth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Fe–O bond distances ranging from 2.12–2.40 Å. In the tenth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Fe–O bond distances ranging from 2.13–2.32 Å. In the eleventh Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Fe–O bond distances ranging from 2.14–2.32 Å. In the twelfth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Fe–O bond distances ranging from 2.13–2.36 Å. In the thirteenth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent FeO4 tetrahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Fe–O bond distances ranging from 2.02–2.18 Å. In the fourteenth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Fe–O bond distances ranging from 2.07–2.29 Å. In the fifteenth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent FeO4 tetrahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Fe–O bond distances ranging from 2.07–2.29 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.13+ atoms to form distorted OFe6 octahedra that share corners with two equivalent OFe6 octahedra, corners with five OFe5 square pyramids, edges with three OFe6 octahedra, edges with three OFe5 square pyramids, and a faceface with one OFe6 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the second O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with six OFe5 square pyramids, edges with eight OFe6 octahedra, and edges with three OFe5 square pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to five Fe+2.13+ atoms. In the fourth O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with four equivalent OFe6 octahedra, corners with two equivalent OFe5 square pyramids, edges with six OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the fifth O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra, edges with six OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–25°. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to five Fe+2.13+ atoms. In the seventh O2- site, O2- is bonded to six Fe+2.13+ atoms to form distorted OFe6 octahedra that share corners with two equivalent OFe6 octahedra, corners with five OFe5 square pyramids, edges with three OFe6 octahedra, edges with three OFe5 square pyramids, and a faceface with one OFe6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. In the eighth O2- site, O2- is bonded to five Fe+2.13+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with two OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–87°. In the ninth O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with six OFe5 square pyramids, edges with eight OFe6 octahedra, and edges with three OFe5 square pyramids. In the tenth O2- site, O2- is bonded to five Fe+2.13+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with two OFe5 square pyramids, edges with four OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–23°. In the eleventh O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with four equivalent OFe6 octahedra, corners with two equivalent OFe5 square pyramids, edges with six OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the twelfth O2- site, O2- is bonded to five Fe+2.13+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with two OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–82°. In the thirteenth O2- site, O2- is bonded to five Fe+2.13+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with two OFe5 square pyramids, edges with four OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–23°. In the fourteenth O2- site, O2- is bonded to five Fe+2.13+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with two OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–84°. In the fifteenth O2- site, O2- is bonded to five Fe+2.13+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with two OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 2–87°. In the sixteenth O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra, edges with six OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe21O23 by Materials Project

Fe21O23 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one inequivalent Fe+2.19+ sites. In the first Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Fe–O bond distances ranging from 2.11–2.26 Å. In the second Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Fe–O bond distances ranging from 2.14–2.29 Å. In the third Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Fe–O bond distances ranging from 2.07–2.25 Å. In the fourth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 2.14–2.31 Å. In the fifth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Fe–O bond distances ranging from 2.11–2.28 Å. In the sixth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Fe–O bond distances ranging from 2.11–2.27 Å. In the seventh Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 1.99–2.28 Å. In the eighth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 2.02–2.20 Å. In the ninth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Fe–O bond distances ranging from 2.12–2.25 Å. In the tenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Fe–O bond distances ranging from 2.14–2.25 Å. In the eleventh Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Fe–O bond distances ranging from 2.14–2.25 Å. In the twelfth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Fe–O bond distances ranging from 2.07–2.35 Å. In the thirteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Fe–O bond distances ranging from 2.11–2.24 Å. In the fourteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Fe–O bond distances ranging from 2.14–2.27 Å. In the fifteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Fe–O bond distances ranging from 2.01–2.23 Å. In the sixteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Fe–O bond distances ranging from 2.13–2.26 Å. In the seventeenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Fe–O bond distances ranging from 2.14–2.21 Å. In the eighteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Fe–O bond distances ranging from 2.14–2.31 Å. In the nineteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Fe–O bond distances ranging from 2.03–2.15 Å. In the twentieth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 2.14–2.24 Å. In the twenty-first Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Fe–O bond distances ranging from 2.10–2.23 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–8°. In the third O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with four OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the fourth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with two OFe6 octahedra, corners with four OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the fifth O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–10°. In the sixth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two OFe5 square pyramids, edges with four OFe6 octahedra, and edges with eight OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the seventh O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. In the eighth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with two OFe6 octahedra, corners with four OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the ninth O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with four OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. In the tenth O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the eleventh O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the twelfth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with two OFe6 octahedra, corners with four OFe5 square pyramids, edges with five OFe6 octahedra, and edges with seven OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. In the thirteenth O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the fourteenth O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 5–10°. In the fifteenth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with five OFe6 octahedra, and edges with seven OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. In the sixteenth O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share a cornercorner with one OFe6 octahedra, corners with eight OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the seventeenth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. In the eighteenth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the nineteenth O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share a cornercorner with one OFe6 octahedra, corners with eight OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the twentieth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with five OFe6 octahedra, and edges with seven OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the twenty-first O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 3–7°. In the twenty-second O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Co9O17 by Materials Project

Li9Co9O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three CoO6 octahedra, corners with three CoO5 square pyramids, edges with four LiO6 octahedra, edges with five CoO6 octahedra, an edgeedge with one CoO5 square pyramid, and edges with two LiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with four CoO6 octahedra, corners with two LiO5 square pyramids, corners with three CoO5 square pyramids, edges with three CoO6 octahedra, edges with four LiO6 octahedra, and an edgeedge with one CoO5 square pyramid. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, edges with four LiO6 octahedra, edges with four CoO6 octahedra, edges with two LiO5 square pyramids, and edges with two CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.12–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, corners with two CoO5 square pyramids, edges with three LiO6 octahedra, edges with four CoO6 octahedra, edges with two CoO5 square pyramids, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four CoO5 square pyramids, edges with four LiO6 octahedra, edges with five CoO6 octahedra, an edgeedge with one CoO5 square pyramid, and edges with two LiO5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with five CoO6 octahedra, corners with two LiO5 square pyramids, corners with two CoO5 square pyramids, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, edges with three CoO6 octahedra, edges with five LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with three CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three CoO6 octahedra, corners with two LiO5 square pyramids, corners with four CoO5 square pyramids, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 1.93–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, edges with four LiO6 octahedra, edges with four CoO6 octahedra, edges with two LiO5 square pyramids, and edges with two CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. There are nine inequivalent Co+2.78+ sites. In the first Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with three LiO6 octahedra, edges with five CoO6 octahedra, an edgeedge with one CoO5 square pyramid, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 1.98–2.08 Å. In the second Co+2.78+ site, Co+2.78+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five LiO6 octahedra, corners with two LiO5 square pyramids, corners with two CoO5 square pyramids, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 1.88–2.06 Å. In the third Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, corners with four LiO5 square pyramids, edges with four CoO6 octahedra, edges with five LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with two CoO5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 2.00–2.08 Å. In the fourth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with two LiO5 square pyramids, edges with three CoO6 octahedra, edges with four LiO6 octahedra, edges with two LiO5 square pyramids, and edges with three CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.96–2.10 Å. In the fifth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with four LiO6 octahedra, edges with four CoO6 octahedra, edges with two LiO5 square pyramids, and edges with two CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Co–O bond distances ranging from 1.97–2.08 Å. In the sixth Co+2.78+ site, Co+2.78+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with four LiO6 octahedra, corners with two CoO5 square pyramids, corners with three LiO5 square pyramids, edges with three LiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. In the seventh Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO6 octahedra, corners with three LiO5 square pyramids, edges with four CoO6 octahedra, edges with five LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with two CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 1.99–2.12 Å. In the eighth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with four LiO6 octahedra, edges with four CoO6 octahedra, edges with two LiO5 square pyramids, and edges with two CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.99–2.06 Å. In the ninth Co+2.78+ site, Co+2.78+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with three LiO6 octahedra, corners with two CoO5 square pyramids, corners with four LiO5 square pyramids, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Co–O bond distances ranging from 2.01–2.07 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the seventeenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17V16O32 by Materials Project

Li17V16O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.15–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.14–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.14–2.23 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.53 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.56 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.16–2.24 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Li–O bond distances ranging from 1.91–1.94 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.53 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.15–2.26 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.14–2.22 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. There are sixteen inequivalent V+2.94+ sites. In the first V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.04–2.11 Å. In the second V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of V–O bond distances ranging from 2.04–2.10 Å. In the third V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of V–O bond distances ranging from 2.12–2.14 Å. In the fourth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of V–O bond distances ranging from 2.04–2.11 Å. In the fifth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the sixth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–O bond distances ranging from 2.03–2.12 Å. In the seventh V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.03–2.11 Å. In the eighth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–O bond distances ranging from 2.04–2.12 Å. In the ninth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of V–O bond distances ranging from 2.05–2.10 Å. In the tenth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the eleventh V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–O bond distances ranging from 2.05–2.08 Å. In the twelfth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the thirteenth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the fourteenth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of V–O bond distances ranging from 2.04–2.10 Å. In the fifteenth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the sixteenth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 2.04–2.10 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+2.94+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second O2- site, O2- is bonded to three Li1+ and three V+2.94+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+ and three V+2.94+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three V+2.94+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and three V+2.94+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and three V+2.94+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to three Li1+ and three V+2.94+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three V+2.94+ atoms. In the ninth O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Li3Ti5O14 by Materials Project

Na5Li3Ti5O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with three NaO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Na–O bond distances ranging from 2.29–2.46 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, edges with two LiO6 octahedra, edges with five NaO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Na–O bond distances ranging from 2.23–2.41 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Na–O bond distances ranging from 2.30–2.45 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five TiO6 octahedra, edges with two LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Na–O bond distances ranging from 2.23–2.46 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three TiO6 octahedra, edges with three NaO6 octahedra, edges with three LiO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Na–O bond distances ranging from 2.26–2.37 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four TiO6 octahedra, edges with three LiO6 octahedra, edges with four NaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.00–2.54 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NaO6 octahedra, edges with two LiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five TiO6 octahedra, edges with three LiO6 octahedra, edges with four NaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Li–O bond distances ranging from 2.05–2.36 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with four NaO6 octahedra, edges with three LiO6 octahedra, edges with three TiO6 octahedra, and edges with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Ti–O bond distances ranging from 1.94–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with four NaO6 octahedra, edges with three TiO6 octahedra, edges with four NaO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NaO6 octahedra, edges with three LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Ti–O bond distances ranging from 1.89–2.26 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NaO6 octahedra, edges with two LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ti–O bond distances ranging from 1.91–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NaO6 octahedra, edges with two LiO6 octahedra, edges with four NaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 1.86–2.21 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, three Li1+, and two Ti4+ atoms to form ONaLi3Ti2 octahedra that share corners with three ONa3LiTi2 octahedra, corners with three ONa2LiTi2 square pyramids, edges with six ONaLi3Ti2 octahedra, and edges with six ONa2LiTi2 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the second O2- site, O2- is bonded to two Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa2LiTi2 square pyramids that share corners with three ONaLi3Ti2 octahedra, corners with six ONa3Ti2 square pyramids, edges with seven ONaLi3Ti2 octahedra, and an edgeedge with one ONaLi2Ti2 square pyramid. The corner-sharing octahedra tilt angles range from 6–14°. In the third O2- site, O2- is bonded to one Na1+, three Li1+, and two Ti4+ atoms to form ONaLi3Ti2 octahedra that share corners with four ONa3LiTi2 octahedra, corners with two ONa2LiTi2 square pyramids, edges with eight ONaLi3Ti2 octahedra, and edges with four ONa2LiTi2 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa3LiTi2 octahedra that share corners with four ONaLi3Ti2 octahedra, corners with two equivalent ONa3Ti2 square pyramids, edges with seven ONaLi3Ti2 octahedra, and edges with five ONa2LiTi2 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa3LiTi2 octahedra that share corners with three ONaLi3Ti2 octahedra, corners with three ONa3Ti2 square pyramids, edges with nine ONaLi3Ti2 octahedra, and edges with three ONa2LiTi2 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the sixth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti4+ atoms to form distorted ONa2Li2Ti2 octahedra that share corners with three ONa3LiTi2 octahedra, corners with three ONa2LiTi2 square pyramids, edges with nine ONaLi3Ti2 octahedra, and edges with three ONa2LiTi2 square pyramids. The corner-sharing octahedra tilt angles range from 1–12°. In the seventh O2- site, O2- is bonded to three Na1+ and three Ti4+ atoms to form distorted ONa3Ti3 octahedra that share corners with four ONa3LiTi2 octahedra, corners with two equivalent ONaLi2Ti2 square pyramids, edges with seven ONaLi3Ti2 octahedra, and edges with five ONa2LiTi2 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the eighth O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa3LiTi2 octahedra that share corners with four ONaLi3Ti2 octahedra, corners with two ONa3Ti2 square pyramids, edges with eight ONaLi3Ti2 octahedra, and edges with four ONa3Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. In the ninth O2- site, O2- is bonded to two Na1+, one Li1+, and three Ti4+ atoms to form ONa2LiTi3 octahedra that share corners with three ONaLi3Ti2 octahedra, corners with three ONa3Ti2 square pyramids, edges with six ONaLi3Ti2 octahedra, and edges with six ONa3Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the tenth O2- site, O2- is bonded to three Na1+ and two Ti4+ atoms to form distorted ONa3Ti2 square pyramids that share corners with three ONa3LiTi2 octahedra, corners with six ONa2LiTi2 square pyramids, edges with seven ONa3LiTi2 octahedra, and an edgeedge with one ONa3Ti2 square pyramid. The corner-sharing octahedra tilt angles range from 5–8°. In the eleventh O2- site, O2- is bonded to three Na1+ and two Ti4+ atoms to form distorted ONa3Ti2 square pyramids that share corners with four ONa3LiTi2 octahedra, corners with five ONa2LiTi2 square pyramids, edges with five ONaLi3Ti2 octahedra, and edges with three ONa3Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 1–15°. In the twelfth O2- site, O2- is bonded to one Na1+, two Li1+, and two Ti4+ atoms to form ONaLi2Ti2 square pyramids that share corners with three ONaLi3Ti2 octahedra, corners with six ONa2LiTi2 square pyramids, edges with six ONaLi3Ti2 octahedra, and edges with two ONa2LiTi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O2- site, O2- is bonded to two Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa2LiTi2 square pyramids that share corners with three ONa3LiTi2 octahedra, corners with six ONa2LiTi2 square pyramids, edges with six ONaLi3Ti2 octahedra, and edges with two ONa3Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 14–15°. In the fourteenth O2- site, O2- is bonded to one Na1+, two Li1+, and two Ti4+ atoms to form distorted ONaLi2Ti2 square pyramids that share corners with four ONaLi3Ti2 octahedra, corners with five ONa2LiTi2 square pyramids, edges with five ONaLi3Ti2 octahedra, and edges with three ONa2LiTi2 square pyramids. The corner-sharing octahedra tilt angles range from 5–11°.

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 distorted HfN3O3 octahedra that share corners with four HfN4O2 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Hf–N bond distances ranging from 2.08–2.21 Å. There are one shorter (2.11 Å) and two longer (2.20 Å) Hf–O bond lengths. In the second 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, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Hf–N bond distances ranging from 2.12–2.18 Å. There are one shorter (2.22 Å) and one longer (2.24 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 six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.09–2.17 Å. There are one shorter (2.29 Å) and one longer (2.31 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 54–58°. There are a spread of Hf–N bond distances ranging from 2.13–2.27 Å. There are one shorter (2.14 Å) and one longer (2.24 Å) Hf–O bond lengths. In the fifth 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 50–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.24 Å. There are one shorter (2.19 Å) and one longer (2.21 Å) Hf–O bond lengths. In the sixth 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 53–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.18 Å. There are one shorter (2.26 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 HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, 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 2.08–2.20 Å. There are one shorter (2.25 Å) and one longer (2.28 Å) Hf–O bond lengths. In the eighth 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 four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with four HfN3O3 octahedra, corners with two HfN3O3 pentagonal pyramids, 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 2.09–2.18 Å. There are one shorter (2.21 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 distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.12–2.24 Å. The Hf–O bond length is 2.32 Å. In the eleventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN4O2 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–N bond distances ranging from 2.12–2.21 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.16 Å. 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 HfN4O2 octahedra, edges with five HfN3O3 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 2.14–2.26 Å. The Hf–O bond length is 2.23 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids 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 50–58°. 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 2.15–2.22 Å. In the fourteenth 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 HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–N bond distances ranging from 2.13–2.23 Å. The Hf–O bond length is 2.22 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids 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 one shorter (2.09 Å) and two longer (2.16 Å) Hf–N bond lengths. There are two shorter (2.15 Å) and one longer (2.23 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 HfN4O2 octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.13–2.22 Å. The Hf–O bond length is 2.30 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven 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 second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with seven NHf4 trigonal pyramids, and edges with four 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, a cornercorner with one OHf4 trigonal pyramid, 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 three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two 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, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, 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 corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, edges with three NHf4 tetrahedra, 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 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 ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six 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 five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form 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 fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three 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 NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30BO31 by Materials Project

Mg30HfO31B crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one boron molecule and one Mg30HfO31 framework. In the Mg30HfO31 framework, there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.15 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.14 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.10–2.19 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four OMg6 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with eight OMg6 octahedra, and edges with three OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OMg6 octahedra, and edges with three OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the tenth O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four OHfMg5 octahedra, corners with five OMg5 square pyramids, and edges with seven OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the eleventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with nine OMg6 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four OHfMg5 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with nine OHfMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti27CuP16 by Materials Project

Ti27CuP16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-seven inequivalent Ti sites. In the first Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.48–2.54 Å. In the second Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.47–2.53 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.43–2.57 Å. In the fourth Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.48–2.53 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.53–2.75 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.53 Å) and one longer (2.81 Å) Ti–P bond lengths. In the seventh Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.53–2.80 Å. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.50–2.79 Å. In the ninth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.56–2.69 Å. In the tenth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.54–2.72 Å. In the eleventh Ti site, Ti is bonded in a 7-coordinate geometry to two equivalent Cu and five P atoms. Both Ti–Cu bond lengths are 2.85 Å. There are four shorter (2.54 Å) and one longer (2.72 Å) Ti–P bond lengths. In the twelfth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.54–2.71 Å. In the thirteenth Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.41–2.57 Å. In the fourteenth Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.42–2.55 Å. In the fifteenth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.46–2.53 Å. In the sixteenth Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.40–2.55 Å. In the seventeenth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are a spread of Ti–P bond distances ranging from 2.44–2.65 Å. In the eighteenth Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are a spread of Ti–P bond distances ranging from 2.43–2.64 Å. In the nineteenth Ti site, Ti is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.52–3.03 Å. In the twentieth Ti site, Ti is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.52–3.01 Å. In the twenty-first Ti site, Ti is bonded in a 7-coordinate geometry to two equivalent Cu and five P atoms. Both Ti–Cu bond lengths are 2.83 Å. There are a spread of Ti–P bond distances ranging from 2.57–2.86 Å. In the twenty-second Ti site, Ti is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.52–3.01 Å. In the twenty-third Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are a spread of Ti–P bond distances ranging from 2.48–2.64 Å. In the twenty-fourth Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are a spread of Ti–P bond distances ranging from 2.48–2.60 Å. In the twenty-fifth Ti site, Ti is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ti–P bond distances ranging from 2.44–2.64 Å. In the twenty-sixth Ti site, Ti is bonded in a 4-coordinate geometry to four P atoms. There are three shorter (2.45 Å) and one longer (2.65 Å) Ti–P bond lengths. In the twenty-seventh Ti site, Ti is bonded in a 4-coordinate geometry to four P atoms. There are three shorter (2.45 Å) and one longer (2.65 Å) Ti–P bond lengths. Cu is bonded in a 12-coordinate geometry to four Ti and four P atoms. There are a spread of Cu–P bond distances ranging from 2.32–2.87 Å. There are sixteen inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to seven Ti and one Cu atom. In the second P site, P is bonded in a 8-coordinate geometry to eight Ti atoms. In the third P site, P is bonded in a 8-coordinate geometry to eight Ti atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Ti atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to eight Ti and one Cu atom. In the sixth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the ninth P site, P is bonded to seven Ti atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the tenth P site, P is bonded to seven Ti atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the eleventh P site, P is bonded to seven Ti atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the twelfth P site, P is bonded to seven Ti atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the thirteenth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourteenth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifteenth P site, P is bonded in a 9-coordinate geometry to seven Ti and two equivalent Cu atoms. In the sixteenth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CdAs2 by Materials Project

Ca2CdAs2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 trigonal bipyramids that share corners with two equivalent CaAs6 octahedra, corners with four CaAs5 square pyramids, corners with three CdAs4 tetrahedra, corners with four CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, edges with two CaAs5 square pyramids, edges with four CdAs4 tetrahedra, and edges with three CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ca–As bond distances ranging from 2.93–3.10 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share a cornercorner with one CaAs6 octahedra, corners with seven CaAs5 square pyramids, corners with three CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, edges with four CaAs6 octahedra, edges with three CdAs4 tetrahedra, edges with three CaAs5 trigonal bipyramids, and a faceface with one CaAs5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ca–As bond distances ranging from 3.08–3.40 Å. In the third Ca2+ site, Ca2+ is bonded to five As3- atoms to form CaAs5 square pyramids that share corners with four CaAs6 octahedra, corners with five CdAs4 tetrahedra, corners with six CaAs5 trigonal bipyramids, edges with four CaAs5 square pyramids, an edgeedge with one CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ca–As bond distances ranging from 2.94–3.06 Å. In the fourth Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with six CaAs5 square pyramids, corners with six CdAs4 tetrahedra, corners with three CaAs5 trigonal bipyramids, edges with six CaAs6 octahedra, edges with three CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs5 square pyramid. There are a spread of Ca–As bond distances ranging from 3.06–3.32 Å. In the fifth Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 trigonal bipyramids that share corners with three CaAs6 octahedra, corners with five CaAs5 square pyramids, corners with two equivalent CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, an edgeedge with one CaAs5 square pyramid, edges with five CdAs4 tetrahedra, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Ca–As bond distances ranging from 3.04–3.18 Å. In the sixth Ca2+ site, Ca2+ is bonded to five As3- atoms to form CaAs5 square pyramids that share corners with six CaAs6 octahedra, corners with two equivalent CaAs5 square pyramids, corners with two equivalent CdAs4 tetrahedra, corners with three CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, edges with three CaAs5 square pyramids, edges with four CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Ca–As bond distances ranging from 2.96–3.05 Å. In the seventh Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 trigonal bipyramids that share a cornercorner with one CaAs6 octahedra, corners with seven CaAs5 square pyramids, corners with two equivalent CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, edges with two equivalent CaAs6 octahedra, edges with two CaAs5 square pyramids, edges with four CdAs4 tetrahedra, and edges with three CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–As bond distances ranging from 2.94–3.20 Å. In the eighth Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 square pyramids that share corners with six CaAs6 octahedra, corners with six CdAs4 tetrahedra, corners with three CaAs5 trigonal bipyramids, edges with four CaAs5 square pyramids, an edgeedge with one CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ca–As bond distances ranging from 3.00–3.28 Å. In the ninth Ca2+ site, Ca2+ is bonded to six As3- atoms to form distorted CaAs6 octahedra that share a cornercorner with one CaAs6 octahedra, corners with eight CaAs5 square pyramids, corners with six CdAs4 tetrahedra, a cornercorner with one CaAs5 trigonal bipyramid, edges with four CaAs6 octahedra, an edgeedge with one CaAs5 square pyramid, edges with three CdAs4 tetrahedra, and faces with two CaAs5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ca–As bond distances ranging from 2.97–3.52 Å. In the tenth Ca2+ site, Ca2+ is bonded to five As3- atoms to form CaAs5 square pyramids that share corners with five CaAs6 octahedra, corners with two equivalent CaAs5 square pyramids, corners with four CdAs4 tetrahedra, corners with four CaAs5 trigonal bipyramids, edges with three CaAs5 square pyramids, edges with four CdAs4 tetrahedra, edges with two CaAs5 trigonal bipyramids, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are one shorter (2.95 Å) and four longer (3.02 Å) Ca–As bond lengths. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with two equivalent CaAs6 octahedra, corners with four CaAs5 square pyramids, corners with five CdAs4 tetrahedra, a cornercorner with one CaAs5 trigonal bipyramid, edges with three CaAs6 octahedra, an edgeedge with one CaAs5 square pyramid, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cd–As bond distances ranging from 2.67–2.81 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with two equivalent CaAs6 octahedra, corners with six CaAs5 square pyramids, corners with four CdAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, edges with three CaAs5 square pyramids, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cd–As bond distances ranging from 2.65–2.89 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with six CaAs6 octahedra, corners with five CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, edges with four CaAs5 square pyramids, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–68°. There are a spread of Cd–As bond distances ranging from 2.69–2.88 Å. In the fourth Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share a cornercorner with one CaAs6 octahedra, corners with five CaAs5 square pyramids, corners with six CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, and edges with five CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Cd–As bond distances ranging from 2.70–2.95 Å. In the fifth Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with four CaAs6 octahedra, corners with two equivalent CaAs5 square pyramids, corners with four CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, edges with three CaAs6 octahedra, edges with two equivalent CaAs5 square pyramids, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 23–66°. There are a spread of Cd–As bond distances ranging from 2.70–3.05 Å. There are ten inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to three Ca2+ and three Cd2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Cd2+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to six Ca2+ and two Cd2+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to six Ca2+ and one Cd2+ atom. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to six Ca2+ and two Cd2+ atoms. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to six Ca2+ and three Cd2+ atoms. In the seventh As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Cd2+ atoms. In the eighth As3- site, As3- is bonded to six Ca2+ and one Cd2+ atom to form distorted AsCa6Cd pentagonal bipyramids that share corners with two equivalent AsCa5Cd2 pentagonal bipyramids, an edgeedge with one AsCa5Cd2 pentagonal bipyramid, and faces with two equivalent AsCa6Cd pentagonal bipyramids. In the ninth As3- site, As3- is bonded to five Ca2+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing AsCa5Cd2 pentagonal bipyramids. In the tenth As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn23As16 by Materials Project

Mn23As16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 square pyramids that share corners with four MnAs6 octahedra, corners with seven MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, edges with three MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–As bond distances ranging from 2.43–2.55 Å. In the second Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 square pyramids that share corners with four MnAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with seven MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, edges with three MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–As bond distances ranging from 2.41–2.45 Å. In the third Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 square pyramids that share corners with four MnAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with seven MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, edges with three MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–As bond distances ranging from 2.40–2.47 Å. In the fourth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 square pyramids that share corners with four MnAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with seven MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, edges with three MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–As bond distances ranging from 2.40–2.48 Å. In the fifth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 trigonal bipyramids that share corners with three MnAs6 octahedra, corners with seven MnAs5 square pyramids, a cornercorner with one MnAs4 tetrahedra, corners with three MnAs5 trigonal bipyramids, edges with two MnAs6 octahedra, edges with three MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, and edges with two MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of Mn–As bond distances ranging from 2.45–2.60 Å. In the sixth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 trigonal bipyramids that share corners with three MnAs6 octahedra, corners with seven MnAs5 square pyramids, corners with three MnAs5 trigonal bipyramids, edges with two MnAs6 octahedra, edges with three MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, and edges with two MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Mn–As bond distances ranging from 2.44–2.60 Å. In the seventh Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 trigonal bipyramids that share corners with three MnAs6 octahedra, corners with seven MnAs5 square pyramids, a cornercorner with one MnAs4 tetrahedra, corners with three MnAs5 trigonal bipyramids, edges with two MnAs6 octahedra, edges with three MnAs5 square pyramids, edges with two MnAs4 tetrahedra, and edges with two MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of Mn–As bond distances ranging from 2.52–2.69 Å. In the eighth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 trigonal bipyramids that share corners with three MnAs6 octahedra, corners with seven MnAs5 square pyramids, a cornercorner with one MnAs4 tetrahedra, corners with three MnAs5 trigonal bipyramids, edges with two MnAs6 octahedra, edges with three MnAs5 square pyramids, edges with two MnAs4 tetrahedra, and edges with two MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Mn–As bond distances ranging from 2.53–2.69 Å. In the ninth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 trigonal bipyramids that share corners with two equivalent MnAs6 octahedra, corners with eight MnAs5 square pyramids, a cornercorner with one MnAs5 trigonal bipyramid, edges with three MnAs6 octahedra, edges with two MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mn–As bond distances ranging from 2.46–2.52 Å. In the tenth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 trigonal bipyramids that share corners with two equivalent MnAs6 octahedra, corners with eight MnAs5 square pyramids, a cornercorner with one MnAs5 trigonal bipyramid, edges with three MnAs6 octahedra, edges with two MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Mn–As bond distances ranging from 2.47–2.53 Å. In the eleventh Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 trigonal bipyramids that share corners with two equivalent MnAs6 octahedra, corners with eight MnAs5 square pyramids, a cornercorner with one MnAs5 trigonal bipyramid, edges with three MnAs6 octahedra, edges with two MnAs5 square pyramids, edges with two MnAs4 tetrahedra, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mn–As bond distances ranging from 2.48–2.57 Å. In the twelfth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 trigonal bipyramids that share corners with two equivalent MnAs6 octahedra, corners with eight MnAs5 square pyramids, a cornercorner with one MnAs5 trigonal bipyramid, edges with three MnAs6 octahedra, edges with two MnAs5 square pyramids, edges with two MnAs4 tetrahedra, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mn–As bond distances ranging from 2.48–2.56 Å. In the thirteenth Mn2+ site, Mn2+ is bonded to six As+2.88- atoms to form MnAs6 octahedra that share corners with eight MnAs5 square pyramids, corners with two equivalent MnAs4 tetrahedra, corners with six MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with two MnAs4 tetrahedra, edges with four MnAs5 trigonal bipyramids, and faces with two MnAs5 square pyramids. There are a spread of Mn–As bond distances ranging from 2.49–2.62 Å. In the fourteenth Mn2+ site, Mn2+ is bonded to six As+2.88- atoms to form MnAs6 octahedra that share corners with eight MnAs5 square pyramids, corners with four MnAs4 tetrahedra, corners with six MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, an edgeedge with one MnAs4 tetrahedra, edges with four MnAs5 trigonal bipyramids, and faces with two MnAs5 square pyramids. There are a spread of Mn–As bond distances ranging from 2.49–2.57 Å. In the fifteenth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 square pyramids that share corners with four MnAs6 octahedra, a cornercorner with one MnAs4 tetrahedra, corners with eight MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, edges with two MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Mn–As bond distances ranging from 2.45–2.57 Å. In the sixteenth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 square pyramids that share corners with four MnAs6 octahedra, a cornercorner with one MnAs4 tetrahedra, corners with eight MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, edges with two MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mn–As bond distances ranging from 2.45–2.59 Å. In the seventeenth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 square pyramids that share corners with four MnAs6 octahedra, corners with eight MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, edges with two MnAs4 tetrahedra, edges with two MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Mn–As bond distances ranging from 2.43–2.54 Å. In the eighteenth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 square pyramids that share corners with four MnAs6 octahedra, a cornercorner with one MnAs4 tetrahedra, corners with eight MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, edges with two MnAs4 tetrahedra, edges with two MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Mn–As bond distances ranging from 2.40–2.54 Å. In the nineteenth Mn2+ site, Mn2+ is bonded to six As+2.88- atoms to form MnAs6 octahedra that share corners with eight MnAs5 square pyramids, corners with four MnAs4 tetrahedra, corners with four MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with six MnAs5 trigonal bipyramids, and faces with two MnAs5 square pyramids. There are a spread of Mn–As bond distances ranging from 2.50–2.59 Å. In the twentieth Mn2+ site, Mn2+ is bonded to six As+2.88- atoms to form MnAs6 octahedra that share corners with eight MnAs5 square pyramids, corners with five MnAs4 tetrahedra, corners with four MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with six MnAs5 trigonal bipyramids, and faces with two MnAs5 square pyramids. There are a spread of Mn–As bond distances ranging from 2.48–2.58 Å. In the twenty-first Mn2+ site, Mn2+ is bonded to four As+2.88- atoms to form distorted MnAs4 tetrahedra that share corners with five MnAs6 octahedra, corners with three MnAs5 square pyramids, a cornercorner with one MnAs5 trigonal bipyramid, an edgeedge with one MnAs6 octahedra, edges with three MnAs5 square pyramids, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of Mn–As bond distances ranging from 2.35–2.46 Å. In the twenty-second Mn2+ site, Mn2+ is bonded to four As+2.88- atoms to form distorted MnAs4 tetrahedra that share corners with five MnAs6 octahedra, corners with three MnAs5 square pyramids, corners with two equivalent MnAs4 tetrahedra, a cornercorner with one MnAs5 trigonal bipyramid, an edgeedge with one MnAs6 octahedra, edges with three MnAs5 square pyramids, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of Mn–As bond distances ranging from 2.40–2.45 Å. In the twenty-third Mn2+ site, Mn2+ is bonded to four As+2.88- atoms to form distorted MnAs4 tetrahedra that share corners with five MnAs6 octahedra, corners with three MnAs5 square pyramids, corners with two equivalent MnAs4 tetrahedra, a cornercorner with one MnAs5 trigonal bipyramid, an edgeedge with one MnAs6 octahedra, edges with three MnAs5 square pyramids, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of Mn–As bond distances ranging from 2.39–2.45 Å. There are sixteen inequivalent As+2.88- sites. In the first As+2.88- site, As+2.88- is bonded in

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr11C11Cl7 by Materials Project

Pr11C11Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eleven inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.62–2.85 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.31 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.61–2.81 Å. There are a spread of Pr–Cl bond distances ranging from 2.94–3.33 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.97 Å. There are a spread of Pr–Cl bond distances ranging from 3.04–3.23 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.43–2.69 Å. There are a spread of Pr–Cl bond distances ranging from 3.06–3.17 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.92 Å. There are a spread of Pr–Cl bond distances ranging from 2.97–3.23 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.98 Å. There are a spread of Pr–Cl bond distances ranging from 3.06–3.21 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.61–2.81 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.33 Å. In the eighth Pr3+ site, Pr3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted face and corner-sharing PrC5Cl3 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.42–2.78 Å. There are a spread of Pr–Cl bond distances ranging from 2.93–3.22 Å. In the ninth Pr3+ site, Pr3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted face and corner-sharing PrC5Cl3 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.42–2.77 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.22 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four C+2.36- and two Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.71 Å. There are one shorter (3.03 Å) and one longer (3.25 Å) Pr–Cl bond lengths. In the eleventh Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.42–2.71 Å. There are a spread of Pr–Cl bond distances ranging from 3.04–3.45 Å. There are eleven inequivalent C+2.36- sites. In the first C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. The C–C bond length is 1.35 Å. In the second C+2.36- site, C+2.36- is bonded to five Pr3+ and one C+2.36- atom to form a mixture of distorted edge and corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.36 Å. In the third C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. The C–C bond length is 1.34 Å. In the fourth C+2.36- site, C+2.36- is bonded to five Pr3+ and one C+2.36- atom to form distorted corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. 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 Pr3+ 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 Pr3+ and one C+2.36- atom. In the seventh C+2.36- site, C+2.36- is bonded to five Pr3+ and one C+2.36- atom to form distorted corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.35 Å. In the eighth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ 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 Pr3+ and one C+2.36- atom. The C–C bond length is 1.33 Å. In the tenth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. In the eleventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe16Ni7O32 by Materials Project

Fe16Ni7ZnO32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Fe–O bond distances ranging from 1.90–1.94 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.87–1.98 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.09 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. There are seven inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.09 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.09 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.09 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are three shorter (2.06 Å) and three longer (2.08 Å) Ni–O bond lengths. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.08 Å. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.09 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the second O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+, one Ni2+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+, one Ni2+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe3+, two Ni2+, and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the thirty-first O2- site, O2- is bonded to two Fe3+, one Ni2+, and one Zn2+ atom to form distorted corner-sharing OZnFe2Ni trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Mo15O28 by Materials Project

Pr2Mo15O28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.98 Å. In the second Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.28–2.60 Å. There are fifteen inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and edges with two MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.08–2.16 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 1.98–2.09 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with six MoO5 square pyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.98–2.16 Å. In the fourth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Mo–O bond distances ranging from 2.11–2.22 Å. In the fifth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 2.09–2.20 Å. In the sixth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with five MoO5 square pyramids, and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of Mo–O bond distances ranging from 1.98–2.09 Å. In the seventh Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.21 Å. In the eighth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–O bond distances ranging from 1.99–2.17 Å. In the ninth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–O bond distances ranging from 2.00–2.13 Å. In the tenth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.93–2.14 Å. In the eleventh Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with three MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and edges with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mo–O bond distances ranging from 2.13–2.22 Å. In the twelfth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra and corners with six MoO5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mo–O bond distances ranging from 1.79–2.08 Å. In the thirteenth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and edges with two MoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.08 Å) and four longer (2.15 Å) Mo–O bond lengths. In the fourteenth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mo–O bond distances ranging from 1.95–2.24 Å. In the fifteenth Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four MoO5 square pyramids, and edges with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mo–O bond distances ranging from 2.11–2.24 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of distorted corner and edge-sharing OPrMo3 trigonal pyramids. In the second O2- site, O2- is bonded in a water-like geometry to two Mo+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Mo+3.33+ atoms. In the fifth O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of distorted corner and edge-sharing OPrMo3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mo+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two Mo+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Mo+3.33+ atoms. In the eleventh O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of distorted corner and edge-sharing OPrMo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.33+ atoms. In the fifteenth O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of corner and edge-sharing OPrMo3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the twenty-second O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form distorted corner-sharing OPrMo3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a see-saw-like geometry to four Mo+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Pr3+ and two Mo+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and three Mo+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+3.33+ atoms.

36 MATERIALS SCIENCE↗