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DOE OSTI2020

Materials Data on K2Na6V5(MoO8)3 by Materials Project

K2Na6V5(MoO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of K–O bond distances ranging from 2.68–2.82 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.63–2.86 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.59–2.85 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.85 Å. There are five inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.88–1.97 Å. In the second V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.93–2.03 Å. In the third V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.90–1.99 Å. In the fourth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.91–2.00 Å. In the fifth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.90–1.97 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–1.93 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–1.97 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–1.95 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two V+4.40+ atoms. In the fourth O2- site, O2- is bonded to one K1+, three Na1+, and two V+4.40+ atoms to form distorted OKNa3V2 octahedra that share corners with two equivalent OKNa3V2 octahedra and faces with three OK2Na2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two V+4.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo6+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two V+4.40+ atoms to form distorted OK2Na2V2 octahedra that share edges with two equivalent OK2Na2V2 octahedra and faces with two equivalent OKNa3V2 octahedra. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two V+4.40+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one V+4.40+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V+4.40+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two V+4.40+ atoms to form distorted OK2Na2V2 octahedra that share corners with two equivalent ONa4V2 octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with two equivalent OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded to four Na1+ and two V+4.40+ atoms to form distorted ONa4V2 octahedra that share corners with two equivalent OK2Na2V2 octahedra and faces with two equivalent OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Ni7AgO24 by Materials Project

Sm3La5Ni7AgO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.79 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.75 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.81 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.81 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.80 Å. There are five inequivalent Ni+3.29+ sites. In the first Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ni–O bond distances ranging from 1.87–1.95 Å. In the second Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.92–1.95 Å. In the third Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four equivalent NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.86–1.94 Å. In the fourth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.92–1.94 Å. In the fifth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.92–1.94 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ag–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ni+3.29+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ni+3.29+ atoms. In the third O2- site, O2- is bonded to four La3+ and two Ni+3.29+ atoms to form distorted face-sharing OLa4Ni2 octahedra. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Ni+3.29+, and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Ni+3.29+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Ni+3.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Ni+3.29+, and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Ni+3.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ni+3.29+, and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ni+3.29+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Ni+3.29+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Ni+3.29+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ni+3.29+ atoms. In the fourteenth O2- site, O2- is bonded to one Sm3+, three La3+, and two Ni+3.29+ atoms to form distorted face-sharing OLa3SmNi2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO3 by Materials Project

WO3 is High-temperature superconductor-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W6+ atoms. There is one shorter (1.87 Å) and one longer (2.00 Å) O–W bond length. In the tenth O2- site, O2- is bonded in a linear geometry to two W6+ atoms. There is one shorter (1.88 Å) and one longer (2.00 Å) O–W bond length. In the eleventh O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN2 by Materials Project

CrN2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is three shorter (1.73 Å) and one longer (1.74 Å) Cr–N bond length. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.73 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.75 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.73 Å) Cr–N bond length. In the sixth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.73 Å. In the seventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.73 Å) Cr–N bond length. There are eighteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the thirteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifteenth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the sixteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the seventeenth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the eighteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KP4(WO4)8 by Materials Project

KP4(WO4)8 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.32 Å. There are six inequivalent W+5.38+ sites. In the first W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of W–O bond distances ranging from 1.99–2.09 Å. In the second W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of W–O bond distances ranging from 1.90–2.03 Å. In the third W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of W–O bond distances ranging from 1.86–2.06 Å. In the fourth W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of W–O bond distances ranging from 1.81–2.06 Å. In the fifth W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of W–O bond distances ranging from 1.82–2.08 Å. In the sixth W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of W–O bond distances ranging from 1.84–2.08 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.38+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one W+5.38+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one W+5.38+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one W+5.38+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two W+5.38+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.38+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one W+5.38+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReH(CO)4 by Materials Project

ReH(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ReH(CO)4 clusters. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four C and two H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.94 Å) and two longer (2.00 Å) Re–C bond length. There is one shorter (1.87 Å) and one longer (1.89 Å) Re–H bond length. In the second Re7+ site, Re7+ is bonded to four C and two H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Re–C bond distances ranging from 1.94–2.01 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Re–H bond length. In the third Re7+ site, Re7+ is bonded to four C and two H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Re–C bond distances ranging from 1.94–2.01 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Re–H bond length. There are twelve inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.15 Å. In the seventh C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.15 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re7+ atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re7+ atoms. In the third H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re7+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KP2W7O25 by Materials Project

KW7P2O25 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.88 Å. There are seven inequivalent W+5.57+ sites. In the first W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of W–O bond distances ranging from 1.95–2.08 Å. In the second W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of W–O bond distances ranging from 1.84–2.06 Å. In the third W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of W–O bond distances ranging from 1.90–2.00 Å. In the fourth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of W–O bond distances ranging from 1.81–2.11 Å. In the fifth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.82–2.11 Å. In the sixth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of W–O bond distances ranging from 1.83–2.07 Å. In the seventh W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of W–O bond distances ranging from 1.84–2.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–40°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two W+5.57+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.57+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.57+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one W+5.57+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.57+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one W+5.57+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.57+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3N by Materials Project

Cu3N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule, eight copper molecules, and one Cu16N7 framework. In the Cu16N7 framework, there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Cu–N bond length. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Cu–N bond length. In the sixth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the seventh Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the eighth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the ninth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the tenth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the eleventh Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the twelfth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the second N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the third N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the fourth N3- site, N3- is bonded in an octahedral geometry to six Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Li4MnCo2O7 ribbon oriented in the (4, 5, 3) direction. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.29 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.34 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.21 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.30 Å. In the fifth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.20 Å. Mn2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.25 Å) Mn–O bond length. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.37 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.26 Å) Co–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Li1+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co4+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Zr4F19 by Materials Project

Li3Zr4F19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with five ZrF7 pentagonal bipyramids, and edges with two ZrF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–F bond distances ranging from 1.98–2.26 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two LiF6 octahedra, corners with five ZrF7 pentagonal bipyramids, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Li–F bond distances ranging from 1.94–2.43 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with five ZrF7 pentagonal bipyramids, an edgeedge with one LiF6 octahedra, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–F bond distances ranging from 1.94–2.31 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two ZrF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–45°. There are a spread of Zr–F bond distances ranging from 1.98–2.22 Å. In the second Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three LiF6 octahedra, corners with three ZrF7 pentagonal bipyramids, an edgeedge with one LiF6 octahedra, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–44°. There are a spread of Zr–F bond distances ranging from 1.96–2.18 Å. In the third Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with four LiF6 octahedra, corners with two ZrF7 pentagonal bipyramids, an edgeedge with one LiF6 octahedra, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Zr–F bond distances ranging from 2.00–2.21 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three LiF6 octahedra, corners with three ZrF7 pentagonal bipyramids, an edgeedge with one LiF6 octahedra, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Zr–F bond distances ranging from 1.97–2.21 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Zr4+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Zr4+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted linear geometry to two Zr4+ atoms. In the seventeenth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the eighteenth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the nineteenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCo3C16NO14 by Materials Project

CrCo3C16NO14 is gamma plutonium-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two CrCo3C16NO14 clusters. Cr3+ is bonded in an octahedral geometry to six C+1.38+ atoms. There are a spread of Cr–C bond distances ranging from 1.90–1.95 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.38+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.91 Å. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.38+ atoms. There are a spread of Co–C bond distances ranging from 1.77–1.90 Å. There are eleven inequivalent C+1.38+ sites. In the first C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Cr3+ and one N3- atom. The C–N bond length is 1.19 Å. In the fourth C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.38+ site, C+1.38+ is bonded in a distorted single-bond geometry to three Co2+ and one N3- atom. The C–N bond length is 1.34 Å. In the seventh C+1.38+ site, C+1.38+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. N3- is bonded in a linear geometry to two C+1.38+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Zr3(SbO6)4 by Materials Project

Ba8Zr3(SbO6)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–3.18 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.17 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.13 Å) and one longer (2.14 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.13 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 1.93–2.09 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 1.92–2.09 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square pyramidal geometry to four equivalent Ba2+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted square pyramidal geometry to four Ba2+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted square pyramidal geometry to four equivalent Ba2+ and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Te4ClO15 by Materials Project

Nb3Te4O15Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Nb–O bond distances ranging from 1.82–2.25 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.83–2.26 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Nb–O bond distances ranging from 1.86–2.23 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Nb–O bond distances ranging from 1.86–2.23 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Nb–O bond distances ranging from 1.83–2.25 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.82–2.26 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. There are sixteen inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.28 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.25 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.21 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. The Te–Cl bond length is 3.21 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. All Te–O bond lengths are 1.91 Å. The Te–Cl bond length is 3.33 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.25 Å. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. The Te–Cl bond length is 3.19 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.32 Å. In the ninth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. The Te–Cl bond length is 3.35 Å. In the tenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. The Te–Cl bond length is 3.26 Å. In the eleventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.28 Å. In the twelfth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.91 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.28 Å. In the thirteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.35 Å. In the fourteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.35 Å. In the fifteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.27 Å. In the sixteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.16 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.27 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.31 Å. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.35 Å. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.28 Å. In the forty-eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fiftieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifty-first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the fifty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifty-fourth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the fifty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11Ru10O33 by Materials Project

Sr11Ru10O33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.98 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.00 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.00 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.00 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.84 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.84 Å. There are five inequivalent Ru+4.40+ sites. In the first Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.90–2.07 Å. In the second Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.89–2.07 Å. In the third Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ru–O bond distances ranging from 1.94–2.03 Å. In the fourth Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ru–O bond distances ranging from 1.88–2.03 Å. In the fifth Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.97–2.01 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and one Ru+4.40+ atom to form distorted OSr4Ru square pyramids that share corners with two equivalent OSr4Ru2 octahedra, an edgeedge with one OSr4Ru2 octahedra, edges with four OSr4Ru square pyramids, and a faceface with one OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ru+4.40+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and one Ru+4.40+ atom to form distorted OSr4Ru square pyramids that share corners with three OSr4Ru2 octahedra, edges with two OSr4Ru2 octahedra, and edges with four OSr4Ru square pyramids. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru+4.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the eighth O2- site, O2- is bonded to four Sr2+ and two Ru+4.40+ atoms to form distorted OSr4Ru2 octahedra that share corners with two OSr4Ru2 octahedra, corners with two equivalent OSr4Ru square pyramids, an edgeedge with one OSr4Ru2 octahedra, an edgeedge with one OSr4Ru square pyramid, a faceface with one OSr4Ru2 octahedra, and a faceface with one OSr4Ru square pyramid. The corner-sharing octahedra tilt angles range from 60–62°. In the ninth O2- site, O2- is bonded to four Sr2+ and one Ru+4.40+ atom to form distorted OSr4Ru square pyramids that share corners with two equivalent OSr4Ru2 octahedra, edges with four OSr4Ru square pyramids, and faces with two OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Ru+4.40+ atoms to form distorted OSr4Ru2 octahedra that share corners with three OSr4Ru2 octahedra, corners with three OSr4Ru square pyramids, an edgeedge with one OSr4Ru square pyramid, a faceface with one OSr4Ru2 octahedra, and a faceface with one OSr4Ru square pyramid. The corner-sharing octahedra tilt angles range from 0–62°. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru+4.40+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the eighteenth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.40+ atoms to form distorted OSr4Ru2 octahedra that share corners with four OSr4Ru2 octahedra, corners with four equivalent OSr4Ru square pyramids, edges with two equivalent OSr4Ru square pyramids, and faces with two equivalent OSr4Ru square pyramids. The corner-sharing octahedra tilt angles range from 8–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Te2MoC14(SO7)2 by Materials Project

MoFe4C13Te2S2O13CO crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four formaldehyde molecules and one MoFe4C13Te2S2O13 framework. In the MoFe4C13Te2S2O13 framework, Mo6+ is bonded in a 2-coordinate geometry to two Te2- and two S2- atoms. There are one shorter (2.78 Å) and one longer (2.85 Å) Mo–Te bond lengths. There are one shorter (2.44 Å) and one longer (2.45 Å) Mo–S bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.29+, one Te2-, and one S2- atom. There is one shorter (1.77 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Te bond length is 2.58 Å. The Fe–S bond length is 2.26 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.29+, one Te2-, and one S2- atom. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Te bond length is 2.59 Å. The Fe–S bond length is 2.28 Å. In the third Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to three C+1.29+, two Te2-, and one S2- atom. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are one shorter (2.61 Å) and one longer (2.93 Å) Fe–Te bond lengths. The Fe–S bond length is 2.29 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.29+, one Te2-, and one S2- atom. There is one shorter (1.77 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Te bond length is 2.58 Å. The Fe–S bond length is 2.25 Å. There are thirteen inequivalent C+1.29+ sites. In the first C+1.29+ site, C+1.29+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.29+ site, C+1.29+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.29+ site, C+1.29+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.29+ site, C+1.29+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.29+ site, C+1.29+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.29+ site, C+1.29+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.29+ site, C+1.29+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.29+ site, C+1.29+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.29+ site, C+1.29+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.29+ site, C+1.29+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+1.29+ site, C+1.29+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+1.29+ site, C+1.29+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+1.29+ site, C+1.29+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to one Mo6+, two Fe3+, and one O2- atom. The Te–O bond length is 3.52 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to one Mo6+, three Fe3+, and two O2- atoms. There are one shorter (3.48 Å) and one longer (3.60 Å) Te–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Mo6+, two Fe3+, and one O2- atom. The S–O bond length is 3.43 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Mo6+, two Fe3+, and one O2- atom. The S–O bond length is 3.26 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one Te2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one Te2- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one Te2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg4Al9(SiO4)9 by Materials Project

KMg4Al9(SiO4)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.99–3.19 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.29 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.28 Å. There are nine inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two MgO6 octahedra. There is two shorter (1.73 Å) and two longer (1.81 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two MgO6 octahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two MgO6 octahedra. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two MgO6 octahedra. There is two shorter (1.73 Å) and two longer (1.81 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is three shorter (1.74 Å) and one longer (1.75 Å) Al–O bond length. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.58–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is two shorter (1.60 Å) and two longer (1.67 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one K1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Al3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Ba2CaU6O24 by Materials Project

K6Ba2CaU6O24 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four KO12 cuboctahedra, a faceface with one CaO6 octahedra, and faces with six UO6 octahedra. There are a spread of K–O bond distances ranging from 3.06–3.16 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six UO6 octahedra. There are six shorter (3.08 Å) and six longer (3.09 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven KO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six UO6 octahedra. There are a spread of K–O bond distances ranging from 3.07–3.15 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four KO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with six UO6 octahedra. There are a spread of K–O bond distances ranging from 3.08–3.16 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine KO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with six UO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.11 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.36 Å) and four longer (2.39 Å) Ca–O bond lengths. There are six inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four UO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of U–O bond distances ranging from 1.91–2.19 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four UO6 octahedra, and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 1.97–2.18 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four UO6 octahedra, and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of U–O bond distances ranging from 1.97–2.17 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four UO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of U–O bond distances ranging from 1.91–2.19 Å. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four UO6 octahedra, faces with four KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of U–O bond distances ranging from 1.90–2.20 Å. In the sixth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four UO6 octahedra, and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 1.97–2.18 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, two equivalent Ba2+, and one U6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two U6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two equivalent U6+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ca2+, and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ca2+, and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two U6+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two U6+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two U6+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ca2+, and one U6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, two equivalent Ba2+, and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two U6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent U6+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two K1+, two equivalent Ba2+, and one U6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent U6+ atoms. There are two shorter (3.07 Å) and two longer (3.08 Å) O–K bond lengths. Both O–U bond lengths are 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V18O39 by Materials Project

Li2V18O39 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, edges with two equivalent LiO5 square pyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 70–76°. There are a spread of Li–O bond distances ranging from 1.99–2.43 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, edges with two equivalent LiO5 square pyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 71–77°. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. There are eighteen inequivalent V+4.22+ sites. In the first V+4.22+ site, V+4.22+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two VO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent LiO5 square pyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of V–O bond distances ranging from 1.68–2.01 Å. In the second V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.34 Å. In the third V+4.22+ site, V+4.22+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two VO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent LiO5 square pyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of V–O bond distances ranging from 1.68–2.00 Å. In the fourth V+4.22+ site, V+4.22+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent LiO5 square pyramids, a cornercorner with one VO5 trigonal bipyramid, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of V–O bond distances ranging from 1.78–2.14 Å. In the fifth V+4.22+ site, V+4.22+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of V–O bond distances ranging from 1.89–2.07 Å. In the sixth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.38 Å. In the seventh V+4.22+ site, V+4.22+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. In the eighth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.28 Å. In the ninth V+4.22+ site, V+4.22+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent LiO5 square pyramids, a cornercorner with one VO5 trigonal bipyramid, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of V–O bond distances ranging from 1.79–2.13 Å. In the tenth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.34 Å. In the eleventh V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.28 Å. In the twelfth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.39 Å. In the thirteenth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.34 Å. In the fourteenth V+4.22+ site, V+4.22+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of V–O bond distances ranging from 1.73–2.10 Å. In the fifteenth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.33 Å. In the sixteenth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.38 Å. In the seventeenth V+4.22+ site, V+4.22+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. In the eighteenth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.40 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.22+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.22+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two V+4.22+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the fifteenth O2- site, O2- is bonded to four V+4.22+ atoms to form distorted corner-sharing OV4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V+4.22+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.22+ atoms. In the twentieth O2- site, O2- is bonded to four V+4.22+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.22+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.22+ atoms. In the twenty-fourth O2- site, O2- is bonded to four V+4.22+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four V+4.22+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.22+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.22+ atoms. In the thirty-second O2- site, O2- is bonded to one Li1+ and three V+4.22+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V+4.22+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two V+4.22+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the thirty-sixth O2- site, O2- is bonded to one Li1+ and three V+4.22+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the thirty-eighth O2- site, O2- is bonded to four V+4.22+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the thirty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms.

36 MATERIALS SCIENCE↗