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DOE OSTI2020

Materials Data on Na6Sn2O7 by Materials Project

Na6Sn2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one SnO5 square pyramid, corners with nine NaO5 square pyramids, edges with three equivalent SnO5 square pyramids, and edges with four NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.47 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with four equivalent SnO5 square pyramids, corners with six NaO5 square pyramids, edges with two equivalent SnO5 square pyramids, and edges with five NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent SnO5 square pyramids, corners with nine NaO5 square pyramids, edges with two equivalent SnO5 square pyramids, and edges with four NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. Sn4+ is bonded to five O2- atoms to form distorted SnO5 square pyramids that share a cornercorner with one SnO5 square pyramid, corners with seven NaO5 square pyramids, an edgeedge with one SnO5 square pyramid, and edges with seven NaO5 square pyramids. There are a spread of Sn–O bond distances ranging from 2.01–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form distorted ONa5Sn octahedra that share corners with four equivalent ONa4Sn square pyramids, edges with eight ONa5Sn octahedra, and edges with two equivalent ONa4Sn square pyramids. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Sn4+ atoms to form ONa4Sn2 octahedra that share corners with three equivalent ONa4Sn2 octahedra, corners with three equivalent ONa4Sn square pyramids, edges with seven ONa5Sn octahedra, and edges with two equivalent ONa4Sn square pyramids. The corner-sharing octahedra tilt angles range from 1–21°. In the third O2- site, O2- is bonded to four Na1+ and one Sn4+ atom to form distorted ONa4Sn square pyramids that share corners with eight ONa5Sn octahedra, corners with two equivalent ONa4Sn square pyramids, and edges with five ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 9–93°. In the fourth O2- site, O2- is bonded to four Na1+ and two equivalent Sn4+ atoms to form ONa4Sn2 octahedra that share corners with six equivalent ONa4Sn2 octahedra, corners with two equivalent ONa4Sn square pyramids, edges with six ONa5Sn octahedra, and edges with two equivalent ONa4Sn square pyramids. The corner-sharing octahedra tilt angles range from 1–21°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4(OF3)3 by Materials Project

V4(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. Both V–O bond lengths are 1.96 Å. There is two shorter (1.96 Å) and two longer (2.01 Å) V–F bond length. In the second V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There is one shorter (1.69 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.94–2.04 Å. In the third V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There is one shorter (1.69 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.02 Å. In the fourth V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There is one shorter (1.94 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.02 Å. In the fifth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 22–35°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.96–2.02 Å. In the sixth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.96–2.06 Å. In the seventh V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.95–2.04 Å. In the eighth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.96–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2(OF)3 by Materials Project

LiV2(OF)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.45 Å. There are a spread of Li–F bond distances ranging from 2.01–2.15 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. There are a spread of Li–F bond distances ranging from 2.01–2.41 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.55 Å. There are a spread of Li–F bond distances ranging from 2.00–2.24 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of V–O bond distances ranging from 1.73–1.95 Å. There are a spread of V–F bond distances ranging from 1.95–2.02 Å. In the second V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of V–O bond distances ranging from 1.85–2.04 Å. There are a spread of V–F bond distances ranging from 1.98–2.06 Å. In the third V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of V–O bond distances ranging from 1.72–1.99 Å. There are a spread of V–F bond distances ranging from 1.99–2.02 Å. In the fourth V4+ site, V4+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of V–O bond distances ranging from 1.71–2.02 Å. There are a spread of V–F bond distances ranging from 2.02–2.25 Å. In the fifth V4+ site, V4+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. There are a spread of V–F bond distances ranging from 2.04–2.21 Å. In the sixth V4+ site, V4+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. There are a spread of V–F bond distances ranging from 2.01–2.26 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the seventh F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V4+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn10O20 by Materials Project

Li9Mn10O20 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 distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 2.01–2.48 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.01–2.64 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.07–2.38 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with four LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Li–O bond distances ranging from 2.03–2.35 Å. There are ten inequivalent Mn+3.10+ sites. In the first Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the second Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mn–O bond distances ranging from 1.93–2.19 Å. In the third Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five LiO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mn–O bond distances ranging from 1.90–2.55 Å. In the fourth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four LiO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mn–O bond distances ranging from 1.93–2.50 Å. In the fifth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Mn–O bond distances ranging from 1.91–2.39 Å. In the sixth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Mn–O bond distances ranging from 1.93–2.33 Å. In the seventh Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Mn–O bond distances ranging from 1.90–2.35 Å. In the eighth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the ninth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Mn–O bond distances ranging from 1.85–2.52 Å. In the tenth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mn–O bond distances ranging from 1.90–2.59 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Mn+3.10+ atoms to form distorted OLiMn4 square pyramids that share corners with five OLi2Mn4 octahedra, corners with four OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with three OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the second O2- site, O2- is bonded to two Li1+ and four Mn+3.10+ atoms to form distorted OLi2Mn4 octahedra that share corners with three OLi3Mn3 octahedra, corners with two OLi3Mn2 square pyramids, edges with ten OLi3Mn3 octahedra, and edges with two OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 3–18°. In the third O2- site, O2- is bonded to three Li1+ and two Mn+3.10+ atoms to form OLi3Mn2 square pyramids that share corners with four OLi2Mn4 octahedra, corners with five OLiMn4 square pyramids, edges with seven OLi4Mn2 octahedra, and an edgeedge with one OLi2Mn3 square pyramid. The corner-sharing octahedra tilt angles range from 4–20°. In the fourth O2- site, O2- is bonded to one Li1+ and four Mn+3.10+ atoms to form distorted OLiMn4 square pyramids that share corners with four OLi4Mn2 octahedra, corners with five OLiMn4 square pyramids, edges with seven OLi2Mn4 octahedra, and an edgeedge with one OLi2Mn3 square pyramid. The corner-sharing octahedra tilt angles range from 7–18°. In the fifth O2- site, O2- is bonded to four Li1+ and two Mn+3.10+ atoms to form OLi4Mn2 octahedra that share corners with four OLi4Mn2 octahedra, corners with two OLiMn4 square pyramids, edges with ten OLi3Mn3 octahedra, and an edgeedge with one OLi3Mn2 square pyramid. The corner-sharing octahedra tilt angles range from 3–9°. In the sixth O2- site, O2- is bonded to two Li1+ and four Mn+3.10+ atoms to form OLi2Mn4 octahedra that share corners with five OLi4Mn2 octahedra, a cornercorner with one OLiMn4 square pyramid, edges with seven OLi3Mn3 octahedra, and edges with three OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mn+3.10+ atoms to form distorted OLi3Mn3 octahedra that share corners with four OLi3Mn3 octahedra, corners with two OLi3Mn2 square pyramids, edges with six OLi4Mn2 octahedra, and edges with five OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 4–20°. In the eighth O2- site, O2- is bonded to three Li1+ and two Mn+3.10+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi3Mn3 octahedra, corners with five OLiMn4 square pyramids, edges with seven OLi3Mn3 octahedra, and an edgeedge with one OLiMn4 square pyramid. The corner-sharing octahedra tilt angles range from 2–19°. In the ninth O2- site, O2- is bonded to three Li1+ and three Mn+3.10+ atoms to form distorted OLi3Mn3 octahedra that share corners with three OLi3Mn3 octahedra, corners with two OLiMn4 square pyramids, edges with ten OLi2Mn4 octahedra, and an edgeedge with one OLi3Mn2 square pyramid. The corner-sharing octahedra tilt angles range from 5–16°. In the tenth O2- site, O2- is bonded to four Li1+ and two Mn+3.10+ atoms to form OLi4Mn2 octahedra that share corners with four OLi2Mn4 octahedra, a cornercorner with one OLi2Mn3 square pyramid, edges with nine OLi3Mn3 octahedra, and edges with three OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Mn+3.10+ atoms to form distorted OLi4Mn2 octahedra that share corners with four OLi4Mn2 octahedra, corners with two OLiMn4 square pyramids, edges with seven OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 3–17°. In the twelfth O2- site, O2- is bonded to two Li1+ and three Mn+3.10+ atoms to form OLi2Mn3 square pyramids that share corners with five OLi4Mn2 octahedra, corners with four OLiMn4 square pyramids, edges with five OLi4Mn2 octahedra, and edges with three OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two Mn+3.10+ atoms to form OLi4Mn2 octahedra that share corners with four OLi2Mn4 octahedra, corners with two OLiMn4 square pyramids, edges with nine OLi3Mn3 octahedra, and an edgeedge with one OLiMn4 square pyramid. The corner-sharing octahedra tilt angles range from 8–14°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Mn+3.10+ atoms to form OLi3Mn3 octahedra that share corners with four OLi4Mn2 octahedra, corners with two OLiMn4 square pyramids, edges with nine OLi4Mn2 octahedra, and edges with two OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 4–18°. In the fifteenth O2- site, O2- is bonded to one Li1+ and four Mn+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–73°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 61–75°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.11 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 63–74°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–2.13 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.13 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.12 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.92–2.21 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–47°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to two Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- s

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3O5 by Materials Project

Ti3O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the third O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form distorted SrN2O10 cuboctahedra that share corners with twelve SrN2O10 cuboctahedra, faces with four equivalent SrN2O10 cuboctahedra, and faces with eight TaN2O4 octahedra. Both Sr–N bond lengths are 2.72 Å. There are a spread of Sr–O bond distances ranging from 2.66–3.15 Å. In the second Sr2+ site, Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form distorted SrN2O10 cuboctahedra that share corners with four equivalent SrN2O10 cuboctahedra, faces with six SrN6O6 cuboctahedra, and faces with eight TaN2O4 octahedra. Both Sr–N bond lengths are 2.96 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- and six O2- atoms to form distorted SrN6O6 cuboctahedra that share corners with twelve SrN2O10 cuboctahedra, faces with two equivalent SrN2O10 cuboctahedra, and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.73–3.01 Å. There are a spread of Sr–O bond distances ranging from 2.65–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six N3- and four O2- atoms. There are four shorter (2.78 Å) and two longer (2.97 Å) Sr–N bond lengths. There are two shorter (2.77 Å) and two longer (2.90 Å) Sr–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with six SrN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–21°. There is one shorter (1.99 Å) and one longer (2.00 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with six SrN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–21°. There is one shorter (1.98 Å) and one longer (2.01 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.03–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8CoNi9O20 by Materials Project

Li8CoNi9O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Li–O bond distances ranging from 1.95–2.43 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.01–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Li–O bond distances ranging from 1.98–2.40 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. There are eighteen inequivalent Ni+3.11+ sites. In the first Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ni–O bond distances ranging from 1.91–2.17 Å. In the second Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Ni–O bond distances ranging from 1.99–2.13 Å. In the third Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Ni–O bond distances ranging from 1.98–2.16 Å. In the fourth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Ni–O bond distances ranging from 1.93–2.11 Å. In the fifth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.10 Å. In the sixth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ni–O bond distances ranging from 1.90–1.92 Å. In the seventh Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Ni–O bond distances ranging from 1.92–2.16 Å. In the eighth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ni–O bond distances ranging from 1.90–2.15 Å. In the ninth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Ni–O bond distances ranging from 1.99–2.14 Å. In the tenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ni–O bond distances ranging from 1.97–2.12 Å. In the eleventh Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ni–O bond distances ranging from 1.90–2.14 Å. In the twelfth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ni–O bond distances ranging from 1.88–1.91 Å. In the thirteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.94–2.11 Å. In the fourteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ni–O bond distances ranging from 1.91–1.95 Å. In the fifteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Ni–O bond distances ranging from 1.88–1.93 Å. In the sixteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.98–2.11 Å. In the seven

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnH8(SO6)2 by Materials Project

LiMnH8(SO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.70 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.61 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.68 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There are one shorter (1.98 Å) and one longer (2.02 Å) Li–O bond lengths. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.08 Å. There are thirty-two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.56 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the twenty-second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the twenty-seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the twenty-eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the twenty-ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirty-first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the thirty-second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.52 Å) H–O bond length. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mn3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn3+, and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn3+, and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two H1+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn3+ and two H1+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and two H1+ atoms. In the thirty-fifth O2- site, O2- i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2O2F3 by Materials Project

LiFe2O2F3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.40 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- and one F1- atom to form a mixture of distorted corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Fe–O bond distances ranging from 1.95–2.12 Å. The Fe–F bond length is 2.38 Å. In the second Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are one shorter (1.93 Å) and one longer (2.11 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 1.93–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share a cornercorner with one FLi3Fe trigonal pyramid, corners with two equivalent OFe4 trigonal pyramids, and edges with two equivalent OFe4 trigonal pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form distorted FLi3Fe trigonal pyramids that share a cornercorner with one OFe4 trigonal pyramid, corners with two equivalent FLi3Fe trigonal pyramids, and edges with two equivalent FLi3Fe trigonal pyramids. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6TiNi3(PO4)6 by Materials Project

Li6TiNi3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.65 Å. In the second 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 2.10–2.54 Å. In the third 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 2.02–2.55 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.24 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.06 Å. There are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.98–2.08 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.14 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.11 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni+2.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Ni+2.67+, and one P5+ atom to form distorted edge-sharing OLi2NiP trigonal pyramids. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Ni+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Ni+2.67+, and one P5+ atom to form distorted edge-sharing OLi2NiP trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni+2.67+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni+2.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni+2.67+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8(Bi2O7)3 by Materials Project

Ba8(Bi2O7)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.39 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.31 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.37 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.28 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.31 Å. In the eighth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ba–O bond distances ranging from 2.49–2.53 Å. There are seven inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BaO6 octahedra and corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Bi–O bond distances ranging from 2.07–2.22 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Bi–O bond distances ranging from 2.29–2.32 Å. In the third Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Bi–O bond distances ranging from 2.06–2.23 Å. In the fourth Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. In the fifth Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Bi–O bond distances ranging from 2.08–2.21 Å. In the sixth Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Bi–O bond distances ranging from 2.07–2.23 Å. In the seventh Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Bi–O bond distances ranging from 2.26–2.32 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Bi+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and one Bi+4.33+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Bi+4.33+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGaSn by Materials Project

SrGaSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to six equivalent Sn atoms to form SrSn6 octahedra that share corners with six equivalent GaSr3Sn3 octahedra, edges with six equivalent SrSn6 octahedra, and edges with six equivalent GaSr3Sn3 octahedra. The corner-sharing octahedral tilt angles are 21°. All Sr–Sn bond lengths are 3.45 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six equivalent Ga and six equivalent Sn atoms. All Sr–Ga bond lengths are 3.15 Å. All Sr–Sn bond lengths are 3.67 Å. Ga is bonded to three equivalent Sr and three equivalent Sn atoms to form distorted GaSr3Sn3 octahedra that share corners with three equivalent SrSn6 octahedra, corners with six equivalent GaSr3Sn3 octahedra, edges with three equivalent SrSn6 octahedra, edges with six equivalent GaSr3Sn3 octahedra, and a faceface with one GaSr3Sn3 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. All Ga–Sn bond lengths are 2.81 Å. Sn is bonded in a 6-coordinate geometry to six Sr and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Nb2CoO9 by Materials Project

Ca2Nb2CoO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Nb–O bond distances ranging from 1.94–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Nb–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There is two shorter (1.90 Å) and four longer (1.91 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Nb5+, and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb5+, and one Co4+ atom. In the fifth O2- site, O2- is bonded to two Ca2+, one Nb5+, and one Co4+ atom to form distorted corner-sharing OCa2NbCo trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nb5+, and one Co4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Nb5+, and one Co4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb5+, and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Co2(TeO6)2 by Materials Project

Ca3Co2(TeO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.78 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Co–O bond distances ranging from 1.91–2.22 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of Co–O bond distances ranging from 1.85–2.23 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Te–O bond distances ranging from 1.91–1.99 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Co4+, and one Te5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the fifth O2- site, O2- is bonded to two Ca2+, one Co4+, and one Te5+ atom to form a mixture of distorted edge and corner-sharing OCa2CoTe tetrahedra. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+, one Co4+, and one Te5+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Co4+, and one Te5+ atom to form a mixture of distorted edge and corner-sharing OCa2CoTe trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Co4+, and one Te5+ atom. In the ninth O2- site, O2- is bonded in a T-shaped geometry to one Ca2+, one Co4+, and one Te5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co4+, and one Te5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Co2(WO6)2 by Materials Project

Ca3Co2(WO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.59 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.75 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of W–O bond distances ranging from 1.87–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of W–O bond distances ranging from 1.89–2.04 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of Co–O bond distances ranging from 1.87–2.09 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Co–O bond distances ranging from 1.83–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Co3+ atom. In the second O2- site, O2- is bonded to two Ca2+, one W6+, and one Co3+ atom to form distorted corner-sharing OCa2CoW trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Co3+ atom. In the ninth O2- site, O2- is bonded to two Ca2+, one W6+, and one Co3+ atom to form distorted corner-sharing OCa2CoW tetrahedra. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+, one W6+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(NiO3)2 by Materials Project

Pr(NiO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.74 Å. In the second Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.76 Å. There are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of Ni–O bond distances ranging from 1.83–1.87 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ni–O bond distances ranging from 1.97–2.04 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Ni–O bond distances ranging from 1.83–1.87 Å. In the fourth Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ni–O bond distances ranging from 1.96–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr4+ and two Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Ni4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Ni4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Cr3O9 by Materials Project

Y2Cr3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.51 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.69 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.51 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.71 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.51 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.68 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.65 Å. In the eighth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.52 Å. There are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Cr–O bond distances ranging from 1.91–2.02 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of Cr–O bond distances ranging from 1.86–2.00 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of Cr–O bond distances ranging from 1.87–2.03 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Cr–O bond distances ranging from 1.85–2.01 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Cr–O bond distances ranging from 1.85–2.02 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Cr–O bond distances ranging from 1.84–2.03 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Cr–O bond distances ranging from 1.84–2.01 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. In the tenth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of Cr–O bond distances ranging from 1.83–2.03 Å. In the twelfth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of Cr–O bond distances ranging from 1.83–2.03 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the third O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the seventh O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the eleventh O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the fourteenth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the sixteenth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the nineteenth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-fourth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-first O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-fifth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms.

36 MATERIALS SCIENCE↗