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DOE OSTI2020

Materials Data on Nb24I35Br9 by Materials Project

Nb24I35Br9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Nb sites. In the first Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.90–2.94 Å. The Nb–Br bond length is 2.82 Å. In the second Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.90–2.92 Å. The Nb–Br bond length is 2.84 Å. In the third Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are three shorter (2.88 Å) and one longer (2.89 Å) Nb–I bond lengths. The Nb–Br bond length is 2.84 Å. In the fourth Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.90 Å. The Nb–Br bond length is 2.86 Å. In the fifth Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–2.94 Å. The Nb–Br bond length is 2.84 Å. In the sixth Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–2.95 Å. The Nb–Br bond length is 2.86 Å. In the seventh Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.94 Å. The Nb–Br bond length is 2.87 Å. In the eighth Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.85–2.91 Å. The Nb–Br bond length is 2.81 Å. In the ninth Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.92 Å. The Nb–Br bond length is 2.85 Å. In the tenth Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are three shorter (2.88 Å) and one longer (2.91 Å) Nb–I bond lengths. The Nb–Br bond length is 2.85 Å. In the eleventh Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.91 Å. The Nb–Br bond length is 2.80 Å. In the twelfth Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–2.92 Å. The Nb–Br bond length is 2.85 Å. In the thirteenth Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–2.97 Å. In the fourteenth Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.92 Å. The Nb–Br bond length is 2.84 Å. In the fifteenth Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.92 Å. The Nb–Br bond length is 2.81 Å. In the sixteenth Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.91 Å. The Nb–Br bond length is 2.83 Å. In the seventeenth Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.02 Å. In the eighteenth Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.85–3.01 Å. In the nineteenth Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.93 Å. The Nb–Br bond length is 2.85 Å. In the twentieth Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.99 Å. In the twenty-first Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.85–2.90 Å. The Nb–Br bond length is 2.86 Å. In the twenty-second Nb site, Nb is bonded to four I and one Br atom to form a mixture of distorted corner and edge-sharing NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.85–2.91 Å. The Nb–Br bond length is 2.86 Å. In the twenty-third Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.98 Å. In the twenty-fourth Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.95 Å. There are thirty-five inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the third I site, I is bonded in a 1-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 1-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the sixth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the tenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eleventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twelfth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the thirteenth I site, I is bonded in a 4-coordinate geometry to three Nb atoms. In the fourteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the sixteenth I site, I is bonded in a 1-coordinate geometry to three Nb atoms. In the seventeenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eighteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the nineteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twentieth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twenty-first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twenty-second I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twenty-third I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the twenty-fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twenty-fifth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twenty-sixth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twenty-seventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twenty-eighth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the twenty-ninth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the thirtieth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the thirty-first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the thirty-second I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the thirty-third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the thirty-fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the thirty-fifth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 150 degrees geometry to two Nb atoms. In the second Br site, Br is bonded in a bent 120 degrees geometry to two Nb atoms. In the third Br site, Br is bonded in a bent 150 degrees geometry to two Nb atoms. In the fourth Br site, Br is bonded in a bent 150 degrees geometry to two Nb atoms. In the fifth Br site, Br is bonded in a bent 120 degrees geometry to two Nb atoms. In the sixth Br site, Br is bonded in a distorted bent 120 degrees geometry to two Nb atoms. In the seventh Br site, Br is bonded in a bent 120 degrees geometry to two Nb atoms. In the eighth Br site, Br is bonded in a bent 150 degrees geometry to two Nb atoms. In the ninth Br site, Br is bonded in a bent 150 degrees geometry to two Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Cu8BC7O40 by Materials Project

Sr16Cu8BC7O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.25 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.69 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.77 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.96 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.18 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.67 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.22 Å. In the eleventh Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share edges with two CuO5 square pyramids and faces with two CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.54–2.75 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.67 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share edges with two CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.55–2.79 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.23 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.10 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.69 Å. There are eight inequivalent Cu+2.12+ sites. In the first Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.62 Å. In the second Cu+2.12+ site, Cu+2.12+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. In the third Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.49 Å. In the fourth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and a faceface with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.63 Å. In the fifth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and a faceface with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.62 Å. In the sixth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.60 Å. In the seventh Cu+2.12+ site, Cu+2.12+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. In the eighth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are seven inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cu+2.12+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu+2.12+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu+2.12+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cu+2.12+ atoms. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Cu+2.12+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu+2.12+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Cu+2.12+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the thirty-first O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the thirty-third O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the thirty-fourth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cu+2.12+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Cu+2.12+, and one C4+ atom. In the fortieth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5O9 by Materials Project

V5O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of V–O bond distances ranging from 1.76–2.15 Å. In the second V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of V–O bond distances ranging from 1.91–2.14 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of V–O bond distances ranging from 1.76–2.16 Å. In the fourth V+3.60+ site, V+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.78–2.19 Å. In the fifth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of V–O bond distances ranging from 1.94–2.11 Å. In the sixth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of V–O bond distances ranging from 1.90–2.15 Å. In the seventh V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of V–O bond distances ranging from 1.86–2.13 Å. In the eighth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of V–O bond distances ranging from 1.78–2.24 Å. In the ninth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of V–O bond distances ranging from 2.00–2.08 Å. In the tenth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of V–O bond distances ranging from 1.98–2.11 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.60+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.60+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.60+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.60+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.60+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.60+ atoms. In the eleventh O2- site, O2- is bonded to four V+3.60+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four V+3.60+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.60+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.60+ atoms. In the fifteenth O2- site, O2- is bonded to four V+3.60+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four V+3.60+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four V+3.60+ atoms to form distorted edge-sharing OV4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Cu7O13 by Materials Project

Na7Cu7O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two NaO5 trigonal bipyramids and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.40 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.46 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. In the sixth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.42 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.44 Å. There are seven inequivalent Cu+2.71+ sites. In the first Cu+2.71+ site, Cu+2.71+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.92 Å. In the second Cu+2.71+ site, Cu+2.71+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.80–1.93 Å. In the third Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.87 Å) Cu–O bond length. In the fourth Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 Å. In the fifth Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. In the sixth Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.87 Å. In the seventh Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.87 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the second O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the third O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the fourth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the fifth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the sixth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the seventh O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the eighth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the ninth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the tenth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the eleventh O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the twelfth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the thirteenth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ti11O26 by Materials Project

Ba4Ti11O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.31 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. There are eleven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ 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 16–18°. There are a spread of Ti–O bond distances ranging from 1.74–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.79–2.28 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.80–2.29 Å. In the fifth Ti4+ site, Ti4+ 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 16–25°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the sixth Ti4+ site, Ti4+ 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 17–25°. There are a spread of Ti–O bond distances ranging from 1.85–2.20 Å. In the seventh Ti4+ site, Ti4+ 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 20–22°. There are a spread of Ti–O bond distances ranging from 1.71–2.23 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ti–O bond distances ranging from 1.84–2.15 Å. In the ninth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.31 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–2.21 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a linear geometry to four Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the eleventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeOF by Materials Project

FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. All Fe–O bond lengths are 1.96 Å. There are two shorter (2.15 Å) and one longer (2.20 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–O bond distances ranging from 2.02–2.04 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.94 Å) and one longer (1.99 Å) Fe–O bond length. There are one shorter (2.16 Å) and two longer (2.18 Å) Fe–F bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.90 Å) and two longer (1.95 Å) Fe–O bond length. There are two shorter (2.17 Å) and one longer (2.30 Å) Fe–F bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.92 Å) and one longer (1.99 Å) Fe–O bond length. There are two shorter (2.20 Å) and one longer (2.21 Å) Fe–F bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.94 Å) and one longer (1.97 Å) Fe–O bond length. All Fe–F bond lengths are 2.20 Å. In the seventh Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. The Fe–O bond length is 1.98 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.10 Å. In the eighth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.96 Å) and two longer (1.97 Å) Fe–O bond length. There are two shorter (2.14 Å) and one longer (2.16 Å) Fe–F bond lengths. In the ninth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.95 Å) and one longer (2.00 Å) Fe–O bond length. There are one shorter (2.13 Å) and two longer (2.17 Å) Fe–F bond lengths. In the tenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.95 Å) and one longer (1.98 Å) Fe–O bond length. There are two shorter (2.16 Å) and one longer (2.17 Å) Fe–F bond lengths. In the eleventh Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is one shorter (1.93 Å) and two longer (1.95 Å) Fe–O bond length. There are two shorter (2.15 Å) and one longer (2.27 Å) Fe–F bond lengths. In the twelfth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is two shorter (1.94 Å) and one longer (1.97 Å) Fe–O bond length. There are one shorter (2.20 Å) and two longer (2.21 Å) Fe–F bond lengths. In the thirteenth Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Fe–O bond lengths are 1.94 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.14 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is one shorter (1.93 Å) and two longer (1.95 Å) Fe–O bond length. There are two shorter (2.18 Å) and one longer (2.24 Å) Fe–F bond lengths. In the fifteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. There are two shorter (2.13 Å) and one longer (2.18 Å) Fe–F bond lengths. In the sixteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is two shorter (1.91 Å) and one longer (1.95 Å) Fe–O bond length. There are two shorter (2.23 Å) and one longer (2.25 Å) Fe–F bond lengths. In the seventeenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO6 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is one shorter (1.91 Å) and two longer (1.96 Å) Fe–O bond length. There are two shorter (2.17 Å) and one longer (2.27 Å) Fe–F bond lengths. In the eighteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.95 Å) and one longer (2.02 Å) Fe–O bond length. There are one shorter (2.15 Å) and two longer (2.16 Å) Fe–F bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeOF by Materials Project

FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There is two shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. There are one shorter (2.12 Å) and two longer (2.15 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.94 Å) and two longer (1.98 Å) Fe–O bond length. Both Fe–F bond lengths are 2.15 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.97–2.00 Å. The Fe–F bond length is 2.14 Å. In the fourth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are one shorter (2.13 Å) and two longer (2.14 Å) Fe–F bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.92 Å) and two longer (1.93 Å) Fe–O bond length. There are one shorter (2.14 Å) and two longer (2.15 Å) Fe–F bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.92 Å) and one longer (1.96 Å) Fe–O bond length. There are one shorter (2.12 Å) and two longer (2.16 Å) Fe–F bond lengths. In the seventh Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are one shorter (2.11 Å) and two longer (2.14 Å) Fe–F bond lengths. In the eighth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. All Fe–O bond lengths are 1.94 Å. There are one shorter (2.13 Å) and two longer (2.14 Å) Fe–F bond lengths. In the ninth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are one shorter (2.12 Å) and two longer (2.13 Å) Fe–F bond lengths. In the tenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are one shorter (2.12 Å) and two longer (2.15 Å) Fe–F bond lengths. In the eleventh Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. All Fe–O bond lengths are 1.94 Å. There are one shorter (2.11 Å) and two longer (2.14 Å) Fe–F bond lengths. In the twelfth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. There are one shorter (2.11 Å) and two longer (2.17 Å) Fe–F bond lengths. In the thirteenth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–F bond distances ranging from 2.04–2.08 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is one shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are one shorter (2.14 Å) and two longer (2.15 Å) Fe–F bond lengths. In the fifteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. There are one shorter (2.14 Å) and two longer (2.15 Å) Fe–F bond lengths. In the sixteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. There are one shorter (2.11 Å) and two longer (2.17 Å) Fe–F bond lengths. In the seventeenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.95 Å) and one longer (1.96 Å) Fe–O bond length. There are one shorter (2.08 Å) and two longer (2.12 Å) Fe–F bond lengths. In the eighteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There is one shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. All Fe–F bond lengths are 2.14 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7V5O12 by Materials Project

Li7V5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.09–2.24 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 VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.10–2.17 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 VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.10–2.21 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 VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.06–2.22 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 VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.29 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 VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.11–2.20 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. There are ten inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.05 Å) and two longer (2.06 Å) V–O bond lengths. In the second V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the third V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the fourth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the fifth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.05 Å) and two longer (2.06 Å) V–O bond lengths. In the sixth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the seventh V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of V–O bond distances ranging from 1.89–2.07 Å. In the eighth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the ninth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. In the tenth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form a mixture of corner and edge-sharing OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form a mixture of corner and edge-sharing OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form a mixture of corner and edge-sharing OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form a mixture of corner and edge-sharing OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the ninth O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the twelfth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventeenth O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li14MgCo13O28 by Materials Project

Li14MgCo13O28 is beta Polonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. All Li–O bond lengths are 2.12 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are three shorter (2.11 Å) and three longer (2.12 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are two shorter (2.11 Å) and four longer (2.12 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are one shorter (2.11 Å) and five longer (2.12 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.01 Å) and four longer (2.13 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. All Li–O bond lengths are 2.12 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Mg–O bond lengths are 2.04 Å. There are seven inequivalent Co+3.08+ sites. In the first Co+3.08+ site, Co+3.08+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is two shorter (1.92 Å) and four longer (1.93 Å) Co–O bond length. In the second Co+3.08+ site, Co+3.08+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is one shorter (1.92 Å) and five longer (1.93 Å) Co–O bond length. In the third Co+3.08+ site, Co+3.08+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There is five shorter (1.93 Å) and one longer (1.94 Å) Co–O bond length. In the fourth Co+3.08+ site, Co+3.08+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. All Co–O bond lengths are 1.93 Å. In the fifth Co+3.08+ site, Co+3.08+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. All Co–O bond lengths are 1.93 Å. In the sixth Co+3.08+ site, Co+3.08+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. All Co–O bond lengths are 1.93 Å. In the seventh Co+3.08+ site, Co+3.08+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. All Co–O bond lengths are 1.93 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MgCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to three Li1+, one Mg2+, and two Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3MgCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O2- site, O2- is bonded to three Li1+, one Mg2+, and two Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3MgCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mg2+, and two Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3MgCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Sb2O7 by Materials Project

Y2Sb2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.60 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.40 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.60 Å. In the fourth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.60 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.58 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.41 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.59 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.59 Å. In the ninth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.59 Å. In the tenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.58 Å. In the eleventh Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.40 Å. In the twelfth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.60 Å. There are eleven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Sb–O bond distances ranging from 2.22–2.43 Å. In the second Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.53 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.53 Å. In the seventh Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Sb–O bond distances ranging from 2.22–2.44 Å. In the eighth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Sb–O bond distances ranging from 2.23–2.43 Å. In the ninth Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.53 Å. In the tenth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the eleventh Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with ten OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with ten OY3Sb tetrahedra and edges with three OY2Sb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the seventh O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with eight OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the eleventh O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with eight OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with six OY2Sb2 tetrahedra and edges with four OY3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with ten OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. The O–Sb bond length is 2.03 Å. In the sixteenth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with six OY3Sb tetrahedra and edges with four OY2Sb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the eighteenth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with ten OY3Sb tetrahedra and edges with three OY2Sb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. The O–Sb bond length is 1.99 Å. In the twenty-first O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the twenty-second O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with ten OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. The O–Sb bond length is 2.03 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the twenty-fifth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with ten OY3Sb tetrahedra and edges with three OY2Sb2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. The O–Sb bond length is 2.00 Å. In the twenty-eighth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. The O–Sb bond length is 1.99 Å. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the thirty-second O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with six OY3Sb tetrahedra and edges with four OY2Sb2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. The O–Sb bond length is 2.02 Å. In the thirty-sixth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the fortieth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the forty-first O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the forty-second O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. The Ti–N bond length is 2.02 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.17 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.95 Å) and one longer (2.04 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. The Ti–N bond length is 1.97 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.01 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.89 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. The Ti–N bond length is 2.14 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. The Ti–N bond length is 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.78–2.18 Å. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–53°. The Ti–N bond length is 2.13 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the tenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.03 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.18 Å. In the eleventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. The Ti–N bond length is 2.01 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the twelfth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.18 Å. In the thirteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.96 Å) and one longer (2.02 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the fourteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.91 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. In the fifteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.91 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the sixteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the seventeenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.00 Å) and one longer (2.07 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.19 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the third N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the sixth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with two NTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the fifth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the tenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the fifteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventeenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-third O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with two CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.12–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 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 2.16–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.04–2.28 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 three CoO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.05–2.40 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 four CoO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.09–2.25 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.93–2.22 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Co–O bond distances ranging from 1.79–2.25 Å. In the third Co+2.80+ site, Co+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–2.45 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.94–2.16 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.97–2.24 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the twelfth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of distorted corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.09–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.01–2.41 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 two MnO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.08–2.27 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, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.02–2.25 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 2.11–2.20 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 two MnO6 octahedra, corners with three CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.01–2.43 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.09–2.15 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Co–O bond distances ranging from 1.88–2.14 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Co–O bond distances ranging from 1.87–2.18 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.92–2.14 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Co–O bond distances ranging from 1.91–2.21 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.96–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the fifth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the eighth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the tenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eleventh O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of distorted edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr11O20 by Materials Project

Pr11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Pr+3.64+ sites. In the first Pr+3.64+ site, Pr+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.72 Å. In the second Pr+3.64+ site, Pr+3.64+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 hexagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.42–2.47 Å. In the third Pr+3.64+ site, Pr+3.64+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.56 Å. In the fourth Pr+3.64+ site, Pr+3.64+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 hexagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.39–2.49 Å. In the fifth Pr+3.64+ site, Pr+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.66 Å. In the sixth Pr+3.64+ site, Pr+3.64+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 hexagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.41–2.47 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHfMg30O32 by Materials Project

SrMg30HfO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to six O atoms to form SrO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.31 Å) and four longer (2.35 Å) Sr–O bond lengths. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.20 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.17 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.06–2.28 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.19 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.23 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.20 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.24 Å) Hf–O bond lengths. There are fourteen inequivalent O sites. In the first O site, O is bonded to one Sr and five Mg atoms to form a mixture of edge and corner-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.17 Å. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.17 Å. In the fifth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.11 Å) and two longer (2.17 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.14 Å) and two longer (2.17 Å) O–Mg bond lengths. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O site, O is bonded to one Sr, four equivalent Mg, and one Hf atom to form OSrHfMg4 octahedra that share corners with six OSrHfMg4 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OSrHfMg4 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O site, O is bonded to one Sr and five Mg atoms to form a mixture of edge and corner-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.17 Å) and two longer (2.23 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.20 Å. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.18 Å. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of O–Mg bond distances ranging from 2.11–2.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb7Bi17O36 by Materials Project

Bi17Yb7O36 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.60 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.50 Å. In the third Yb3+ site, Yb3+ is bonded to five O2- atoms to form distorted YbO5 trigonal bipyramids that share corners with two BiO6 octahedra, a cornercorner with one BiO4 trigonal pyramid, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Yb–O bond distances ranging from 2.26–2.33 Å. In the fourth Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share a cornercorner with one BiO6 octahedra and a cornercorner with one BiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Yb–O bond distances ranging from 2.23–2.49 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.20–2.48 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.45 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. There are seventeen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.31 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share a cornercorner with one YbO6 pentagonal pyramid and a cornercorner with one YbO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.24 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.26 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.95 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.84 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.80 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.64 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.96 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one YbO5 trigonal bipyramid, and an edgeedge with one YbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Bi–O bond distances ranging from 2.08–2.27 Å. In the tenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Bi–O bond distances ranging from 2.08–2.30 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.45 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.79 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.67 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.73 Å. In the fifteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one YbO6 pentagonal pyramid and a cornercorner with one YbO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.09–2.23 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.46 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.79 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Yb3+ and two Bi3+ atoms to form distorted OYb2Bi2 trigonal pyramids that share corners with nine OYbBi3 tetrahedra and edges with two equivalent OYb2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 tetrahedra that share corners with eight OYbBi3 tetrahedra and a cornercorner with one OYb2Bi2 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Yb3+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded to two Yb3+ and two Bi3+ atoms to form distorted OYb2Bi2 tetrahedra that share corners with three OYbBi3 tetrahedra, edges with three OYb2Bi2 tetrahedra, and edges with two equivalent OYb2Bi2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form OYbBi3 tetrahedra that share corners with four OYbBi3 tetrahedra and edges with four OYb2Bi2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Yb3+ and two Bi3+ atoms to form distorted OYb2Bi2 tetrahedra that share corners with five OYbBi3 tetrahedra, corners with two equivalent OYb2Bi2 trigonal pyramids, and edges with three OYb2Bi2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 tetrahedra that share corners with five OYbBi3 tetrahedra, corners with two equivalent OYb2Bi2 trigonal pyramids, and edges with three OYbBi3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded to two Yb3+ and two Bi3+ atoms to form OYb2Bi2 tetrahedra that share corners with four OYbBi3 tetrahedra, a cornercorner with one OYb2Bi2 trigonal pyramid, and edges with three OYb2Bi2 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Yb3+ and two Bi3+ atoms to form distorted OYb2Bi2 tetrahedra that share corners with four OYbBi3 tetrahedra, corners with two equivalent OYb2Bi2 trigonal pyramids, and edges with three OYb2Bi2 tetrahedra. In the thirty-first O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the thirty-second O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra. In the thirty-third O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Yb3+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.06–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four MnO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.11–2.20 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 CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.03–2.24 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 two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.01–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.06–2.15 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.94–2.07 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 2.05–2.13 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.98–2.10 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.93–2.07 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.89–2.06 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the eighth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eleventh O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In23Se28 by Materials Project

In23Se28 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seventeen inequivalent In+2.43+ sites. In the first In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.72–2.97 Å. In the second In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of In–Se bond distances ranging from 2.69–2.98 Å. In the third In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.67–2.91 Å. In the fourth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of In–Se bond distances ranging from 2.73–2.93 Å. In the fifth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.74–2.93 Å. In the sixth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.71–2.97 Å. In the seventh In+2.43+ site, In+2.43+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.69 Å) and one longer (2.81 Å) In–Se bond lengths. In the eighth In+2.43+ site, In+2.43+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.70 Å) and one longer (2.79 Å) In–Se bond lengths. In the ninth In+2.43+ site, In+2.43+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are two shorter (2.71 Å) and one longer (2.76 Å) In–Se bond lengths. In the tenth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with four InSe6 octahedra and edges with two equivalent InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 2.74–2.84 Å. In the eleventh In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with four InSe6 octahedra and edges with two equivalent InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 2.78–2.83 Å. In the twelfth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent InSe5 square pyramids, edges with four InSe6 octahedra, and an edgeedge with one InSe5 square pyramid. There are a spread of In–Se bond distances ranging from 2.75–2.84 Å. In the thirteenth In+2.43+ site, In+2.43+ is bonded in a 5-coordinate geometry to three Se2- atoms. All In–Se bond lengths are 2.72 Å. In the fourteenth In+2.43+ site, In+2.43+ is bonded in a 5-coordinate geometry to three Se2- atoms. There are one shorter (2.70 Å) and two longer (2.73 Å) In–Se bond lengths. In the fifteenth In+2.43+ site, In+2.43+ is bonded to five Se2- atoms to form distorted InSe5 square pyramids that share corners with two equivalent InSe6 octahedra, edges with three InSe6 octahedra, and edges with two equivalent InSe5 square pyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of In–Se bond distances ranging from 2.67–3.39 Å. In the sixteenth In+2.43+ site, In+2.43+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of In–Se bond distances ranging from 3.17–3.55 Å. In the seventeenth In+2.43+ site, In+2.43+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 3.09–3.20 Å. There are twenty-one inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+2.43+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+2.43+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.43+ atoms. In the fourth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 square pyramids. In the fifth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 square pyramids. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.43+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.43+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to four In+2.43+ atoms. In the tenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to five In+2.43+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms. In the twelfth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms. In the thirteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the fourteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the fifteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the sixteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.43+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.43+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.43+ atoms. In the nineteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the twentieth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the twenty-first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms.

36 MATERIALS SCIENCE↗