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DOE OSTI2020

Materials Data on Sr5Ca3MnFe7O24 by Materials Project

Sr5Ca3MnFe7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.79 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.76 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.73 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six FeO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the third O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the fourth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Mn, and one Fe atom. In the fifth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the sixth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to three Sr, one Ca, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Mn, and one Fe atom. In the ninth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with ten OSr3CaFe2 octahedra, edges with four OSr4MnFe octahedra, and faces with three OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the tenth O site, O is bonded to four Sr, one Mn, and one Fe atom to form distorted OSr4MnFe octahedra that share corners with twelve OSr3CaFe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with two equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eleventh O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the twelfth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Mn, and one Fe atom. In the thirteenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with eight OSr3CaFe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Co5(CuO8)3 by Materials Project

BaSr7Co5(CuO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.83 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.77 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.81 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.98 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.85–1.97 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–2.05 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–2.03 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with sixteen OSr4CoCu octahedra and faces with eight OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. In the second O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the third O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fourth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the sixth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the seventh O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with fourteen OBaSr3Cu2 octahedra, edges with four OSr4CoCu octahedra, and faces with five OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the eighth O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with four OSr4Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with five OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the tenth O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the eleventh O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four OSr4Cu2 octahedra, and faces with five OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with four OSr4CoCu octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four OBaSr3Cu2 octahedra, and faces with five OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourteenth O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with four OBaSr3CoCu octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta4Nb4O24 by Materials Project

K5Na3Ta4Nb4O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm 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 KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four NbO6 octahedra. There are three shorter (2.84 Å) and nine longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four NbO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) K–O bond lengths. In the third K1+ site, 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 KO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four NbO6 octahedra. There are one shorter (2.84 Å) and eleven longer (2.85 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) K–O bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four NbO6 octahedra. All Na–O bond lengths are 2.84 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 KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four NbO6 octahedra. There are eleven shorter (2.84 Å) and one longer (2.85 Å) Na–O bond lengths. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.00 Å) and five longer (2.02 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.01 Å) and one longer (2.02 Å) Nb–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Ta5+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca5Mn4(FeO6)4 by Materials Project

Sr3Ca5Mn4(FeO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are ten shorter (2.77 Å) and two longer (2.78 Å) Sr–O bond lengths. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.74 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.75 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.75 Å. In the fourth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.73 Å. There are three inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the third Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn5+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn5+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn5+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn5+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Mn5+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na14(WO3)19 by Materials Project

Na14(WO3)19 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.79 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) Na–O bond lengths. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. All Na–O bond lengths are 2.79 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.79 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.83 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) Na–O bond lengths. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.80 Å. There are eleven inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. In the third W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.95 Å) and four longer (1.97 Å) W–O bond length. In the fourth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.97–2.07 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.04 Å) W–O bond lengths. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the eleventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.97 Å) W–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two W atoms. In the seventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded in a linear geometry to two W atoms. In the ninth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the seventeenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the nineteenth O site, O is bonded to four equivalent Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twentieth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Materials Data on Sr14La6Mg3Ti17O60 by Materials Project

Sr14Mg3La6Ti17O60 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.93 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.00 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–2.98 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.00 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–2.98 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.00 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–2.98 Å. In the eighth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.00 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–2.98 Å. In the tenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.00 Å. In the eleventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.51–2.98 Å. In the twelfth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.01 Å. In the thirteenth Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.11 Å. In the fourteenth Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.17 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are five shorter (2.07 Å) and one longer (2.09 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Mg–O bond distances ranging from 2.05–2.11 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are six inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to five O atoms. There are a spread of La–O bond distances ranging from 2.39–2.51 Å. In the second La site, La is bonded in a 12-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.48–3.02 Å. In the third La site, La is bonded in a 12-coordinate geometry to five O atoms. There are a spread of La–O bond distances ranging from 2.46–2.50 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to five O atoms. There are one shorter (2.47 Å) and four longer (2.50 Å) La–O bond lengths. In the fifth La site, La is bonded in a 1-coordinate geometry to five O atoms. There are a spread of La–O bond distances ranging from 2.33–2.52 Å. In the sixth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.32–3.09 Å. There are seventeen inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TiO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There is three shorter (1.96 Å) and three longer (2.01 Å) Ti–O bond length. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TiO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–22°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Mg, three La, and one Ti atom. In the second O site, O is bonded in a 3-coordinate geometry to one Mg, one La, and one Ti atom. In the third O site, O is bonded in a 3-coordinate geometry to one Mg, three La, and one Ti atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Mg, one La, and one Ti atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Mg, one La, and one Ti atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr, one Mg, two equivalent La, and one Ti atom. In the seventh O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to three Sr, one La, and two Ti atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to three Sr, one La, and two Ti atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the fifteenth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two Ti atoms. In the seventeenth O site, O is bonded in

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaTiMnO6 by Materials Project

SrCaTiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.80 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.79 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.79 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.78 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.79 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.92–1.96 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–1.96 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Ti4+, and one Mn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaFe5(CoO8)3 by Materials Project

Sr7CaFe5(CoO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.77 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.79 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.74 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.88–1.94 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the third O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the fourth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with eight OSr4Fe2 octahedra and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the sixth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with twelve OSr4Fe2 octahedra, edges with two equivalent OSr4Co2 octahedra, and faces with five OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the seventh O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with eight OSr3CaCo2 octahedra, edges with four OSr4FeCo octahedra, and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the tenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with sixteen OSr3CaCo2 octahedra, edges with four equivalent OSr4FeCo octahedra, and faces with two equivalent OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the twelfth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with twelve OSr3CaCo2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the thirteenth O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form distorted OSr3CaFeCo octahedra that share corners with six OSr4FeCo octahedra and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourteenth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with ten OSr4FeCo octahedra, edges with four equivalent OSr4FeCo octahedra, and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
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 OSTI2017

Materials Data on Ba10Mg3ZrTa6O30 by Materials Project

Ba10Mg3ZrTa6O30 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one ZrO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four TaO6 octahedra. There are six shorter (2.94 Å) and six longer (2.97 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent ZrO6 octahedra, and faces with five TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one MgO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.66–3.16 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.34 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.58 Å) and six longer (3.00 Å) Ba–O bond lengths. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.07 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–2.98 Å. In the ninth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.14 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–2.99 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six TaO6 octahedra and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are three shorter (1.99 Å) and three longer (2.44 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TaO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are three shorter (2.11 Å) and three longer (2.21 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.15 Å) and three longer (2.16 Å) Mg–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.14 Å) and three longer (2.15 Å) Zr–O bond lengths. There are seven inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are three shorter (1.95 Å) and three longer (2.14 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are three shorter (2.03 Å) and three longer (2.05 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.04 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are three shorter (1.87 Å) and three longer (2.28 Å) Ta–O bond lengths. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six MgO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are three shorter (1.95 Å) and three longer (2.11 Å) Ta–O bond lengths. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six MgO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (2.00 Å) and three longer (2.04 Å) Ta–O bond lengths. In the seventh Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Mg2+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mg2+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mg2+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4Mo3W5O24 by Materials Project

K4Na4W5Mo3O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 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 two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five WO6 octahedra. There are a spread of K–O bond distances ranging from 2.78–2.91 Å. 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 two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.90 Å. There are five inequivalent W+4.40+ sites. In the first W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.95–2.07 Å. In the second W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–1.99 Å. In the third W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. In the fourth W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the fifth W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.90–2.09 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 MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.00–2.14 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 WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 1.98–2.10 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.00–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W+4.40+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.40+ atoms to form distorted OK2Na2W2 octahedra that share corners with twelve OK4MoW octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with four OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the third O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with fourteen OK4W2 octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with three OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with six OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with five OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W+4.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom to form a mixture of distorted corner and face-sharing OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the ninth O2- site, O2- is bonded to four equivalent K1+ and two W+4.40+ atoms to form distorted OK4W2 octahedra that share corners with sixteen OK4Mo2 octahedra, edges with four OK4MoW octahedra, and faces with two equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.40+ atoms. In the eleventh O2- site, O2- is bonded to four equivalent K1+, one W+4.40+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with twelve OK4W2 octahedra, edges with four OK4W2 octahedra, and faces with four OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one W+4.40+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded to four equivalent K1+ and two W+4.40+ atoms to form distorted OK4W2 octahedra that share corners with twelve OK4MoW octahedra, edges with four OK4W2 octahedra, and faces with four OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.40+ atoms. In the fifteenth O2- site, O2- is bonded to four equivalent K1+ and two Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with ten OK4W2 octahedra, edges with four OK4MoW octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the sixteenth O2- site, O2- is bonded to four equivalent Na1+ and two Mo6+ atoms to form distorted ONa4Mo2 octahedra that share corners with six OK4Mo2 octahedra and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4Nb3W5O24 by Materials Project

K4Na4Nb3W5O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 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 two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five WO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.86 Å. 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 two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.82–2.85 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.00–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four NbO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. There are five inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 2.00–2.10 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.98–2.01 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four NbO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–1.99 Å. In the fourth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.95–2.04 Å. In the fifth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.97–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with four OK4NbW octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with eight OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with twelve OK4NbW octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with four OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one Nb5+, and one W5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with ten OK4W2 octahedra, edges with two equivalent OK2Na2NbW octahedra, and faces with five OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one Nb5+, and one W5+ atom. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one Nb5+, and one W5+ atom to form distorted OK2Na2NbW octahedra that share corners with twelve OK4W2 octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with four OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one Nb5+, and one W5+ atom. In the ninth O2- site, O2- is bonded to four equivalent K1+ and two W5+ atoms to form distorted OK4W2 octahedra that share corners with six ONa4W2 octahedra, edges with four OK4NbW octahedra, and faces with six OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the tenth O2- site, O2- is bonded to four equivalent Na1+ and two W5+ atoms to form distorted ONa4W2 octahedra that share corners with six OK4W2 octahedra, edges with two equivalent ONa4W2 octahedra, and faces with six OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the eleventh O2- site, O2- is bonded to four equivalent K1+, one Nb5+, and one W5+ atom to form distorted OK4NbW octahedra that share corners with sixteen OK4W2 octahedra, edges with two equivalent OK4W2 octahedra, and faces with two equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one Nb5+, and one W5+ atom. In the thirteenth O2- site, O2- is bonded to four equivalent K1+ and two W5+ atoms to form distorted OK4W2 octahedra that share corners with ten OK4NbW octahedra, edges with two equivalent OK4W2 octahedra, and faces with six OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the fourteenth O2- site, O2- is bonded to four equivalent Na1+ and two W5+ atoms to form distorted ONa4W2 octahedra that share corners with six OK4W2 octahedra, edges with two equivalent ONa4W2 octahedra, and faces with six OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr3Co2(CuO6)2 by Materials Project

BaSr3Co2(CuO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.75–2.85 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.81 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.83 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.92 Å) and five longer (1.93 Å) Co–O bond length. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is five shorter (1.97 Å) and one longer (1.98 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are ten inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBaSr3Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the second O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with five OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fifth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with ten OBaSr3CoCu octahedra and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the sixth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the seventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four equivalent OBa2Sr2CoCu octahedra, and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the eighth O site, O is bonded to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the tenth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with twenty OBaSr3Cu2 octahedra, edges with four equivalent OBa2Sr2CoCu octahedra, and faces with four equivalent OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sr4La3Ti10O30 by Materials Project

Na3Sr4La3Ti10O30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–3.02 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.55–3.00 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.56–2.98 Å. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.01 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–2.95 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.00 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–2.92 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.48–3.09 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.48–3.09 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with four equivalent LaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.52–3.02 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent La3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two La3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, two La3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent La3+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two La3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two La3+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, two La3+, and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two La3+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent La3+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two La3+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two La3+, and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent La3+, and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent La3+, and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7Ti27Al5(CuO4)24 by Materials Project

La7Ti27Al5(CuO4)24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with three AlO6 octahedra and faces with five TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.67 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with three AlO6 octahedra and faces with five TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.65 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with two equivalent AlO6 octahedra and faces with six TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.65 Å. In the fourth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.62 Å. In the fifth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are five shorter (2.60 Å) and seven longer (2.61 Å) La–O bond lengths. In the sixth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.63 Å. In the seventh La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with two equivalent AlO6 octahedra and faces with six TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.71 Å. There are twenty-seven inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three AlO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three AlO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four AlO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two AlO6 octahedra, corners with four TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two AlO6 octahedra, corners with four TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the thirteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the twentieth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the twenty-fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the twenty-sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. In the twenty-seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. There are twenty-four inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is one shorter (1.94 Å) and three longer (1.96 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. In the fourth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. In the fifth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the sixth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are three shorter (1.99 Å) and one longer (2.03 Å) Cu–O bond lengths. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the eighth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are three shorter (1.99 Å) and one longer (2.02 Å) Cu–O bond lengths. In the ninth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the tenth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.02 Å. In the eleventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Cu–O bond lengths. In the twelfth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are three shorter (2.00 Å) and one longer (2.01 Å) Cu–O bond lengths. In the thirteenth Cu site, Cu

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrFeCoNi by Materials Project

CrFeCoNi is beta-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four Fe, four Co, and four Ni atoms to form CrFe4Co4Ni4 cuboctahedra that share corners with two equivalent CrFe4Co4Ni4 cuboctahedra, corners with four equivalent FeCr4Fe2Co2Ni4 cuboctahedra, corners with twelve NiCr4Fe2Co4Ni2 cuboctahedra, edges with two equivalent NiCr4Fe2Co4Ni2 cuboctahedra, edges with four equivalent CoCr4Fe2Co2Ni4 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra. There are a spread of Cr–Fe bond distances ranging from 2.47–2.56 Å. There are two shorter (2.48 Å) and two longer (2.49 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.51–2.53 Å. In the second Cr site, Cr is bonded to four Fe, four Co, and four Ni atoms to form CrFe4Co4Ni4 cuboctahedra that share corners with two equivalent CrFe4Co4Ni4 cuboctahedra, corners with four equivalent FeCr4Fe2Co4Ni2 cuboctahedra, corners with twelve CoCr4Fe4Co2Ni2 cuboctahedra, edges with two equivalent CoCr4Fe2Co2Ni4 cuboctahedra, edges with four equivalent NiCr4Fe2Co4Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. There are a spread of Cr–Fe bond distances ranging from 2.48–2.58 Å. There are a spread of Cr–Co bond distances ranging from 2.48–2.56 Å. All Cr–Ni bond lengths are 2.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four Cr, two equivalent Fe, four Co, and two equivalent Ni atoms to form FeCr4Fe2Co4Ni2 cuboctahedra that share corners with two equivalent FeCr4Fe2Co4Ni2 cuboctahedra, corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with twelve CoCr4Fe4Co2Ni2 cuboctahedra, edges with two equivalent FeCr4Fe2Co4Ni2 cuboctahedra, edges with two equivalent CoCr4Fe4Co2Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with eight NiCr4Fe2Co4Ni2 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Fe–Co bond lengths. Both Fe–Ni bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to four Cr, two equivalent Fe, two equivalent Co, and four Ni atoms to form FeCr4Fe2Co2Ni4 cuboctahedra that share corners with two equivalent FeCr4Fe2Co2Ni4 cuboctahedra, corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with twelve NiCr4Fe2Co4Ni2 cuboctahedra, edges with two equivalent FeCr4Fe2Co2Ni4 cuboctahedra, edges with two equivalent NiCr4Fe4Co2Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with eight CoCr4Fe4Co2Ni2 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra. Both Fe–Co bond lengths are 2.47 Å. There are a spread of Fe–Ni bond distances ranging from 2.51–2.53 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four Cr, four Fe, two equivalent Co, and two equivalent Ni atoms to form CoCr4Fe4Co2Ni2 cuboctahedra that share corners with four equivalent FeCr4Fe2Co4Ni2 cuboctahedra, corners with six CoCr4Fe4Co2Ni2 cuboctahedra, corners with eight equivalent CrFe4Co4Ni4 cuboctahedra, edges with four CoCr4Fe4Co2Ni2 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, edges with eight NiCr4Fe2Co4Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.54 Å) Co–Co bond lengths. Both Co–Ni bond lengths are 2.46 Å. In the second Co site, Co is bonded to four Cr, two equivalent Fe, two equivalent Co, and four Ni atoms to form CoCr4Fe2Co2Ni4 cuboctahedra that share corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with six CoCr4Fe4Co2Ni2 cuboctahedra, corners with eight equivalent FeCr4Fe2Co4Ni2 cuboctahedra, edges with four equivalent FeCr4Fe2Co2Ni4 cuboctahedra, edges with four CoCr4Fe4Co2Ni2 cuboctahedra, edges with four equivalent NiCr4Fe4Co2Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. All Co–Ni bond lengths are 2.47 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four Cr, two equivalent Fe, four Co, and two equivalent Ni atoms to form NiCr4Fe2Co4Ni2 cuboctahedra that share corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with six NiCr4Fe2Co4Ni2 cuboctahedra, corners with eight equivalent FeCr4Fe2Co2Ni4 cuboctahedra, edges with four equivalent FeCr4Fe2Co4Ni2 cuboctahedra, edges with four equivalent CoCr4Fe4Co2Ni2 cuboctahedra, edges with four NiCr4Fe2Co4Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.54 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Cr, four Fe, two equivalent Co, and two equivalent Ni atoms to form distorted NiCr4Fe4Co2Ni2 cuboctahedra that share corners with four equivalent FeCr4Fe2Co2Ni4 cuboctahedra, corners with six NiCr4Fe2Co4Ni2 cuboctahedra, corners with eight equivalent CrFe4Co4Ni4 cuboctahedra, edges with four NiCr4Fe2Co4Ni2 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, edges with eight CoCr4Fe4Co2Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Co6(CuO12)2 by Materials Project

BaSr7Co6(CuO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.82 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.76 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.75 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.74 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.87–1.98 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are ten inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form a mixture of distorted corner, edge, and face-sharing OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded to one Ba, three Sr, and two Co atoms to form a mixture of distorted corner, edge, and face-sharing OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with two equivalent OSr4CoCu octahedra, and faces with seven OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the fifth O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four equivalent OBaSr3Co2 octahedra, and faces with eight OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O site, O is bonded to four Sr and two equivalent Cu atoms to form distorted OSr4Cu2 octahedra that share corners with fourteen OBaSr3Cu2 octahedra, edges with four equivalent OSr4Co2 octahedra, and faces with eight OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to one Ba, three Sr, and two equivalent Co atoms to form distorted OBaSr3Co2 octahedra that share corners with eighteen OBaSr3CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with six OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eighth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with eighteen OBaSr3CoCu octahedra, edges with four OSr4Cu2 octahedra, and faces with six OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the ninth O site, O is bonded to one Ba, three Sr, and two equivalent Co atoms to form distorted OBaSr3Co2 octahedra that share corners with twenty-two OBaSr3Cu2 octahedra, edges with four equivalent OBaSr3Co2 octahedra, and faces with four equivalent OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with twenty-two OBaSr3CoCu octahedra, edges with four equivalent OSr4Co2 octahedra, and faces with four equivalent OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7(WO3)20 by Materials Project

Na7(WO3)20 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.75 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.75 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.69–2.80 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.68–2.78 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.81 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.78 Å. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.70–2.82 Å. There are twenty inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of W–O bond distances ranging from 1.84–2.04 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. In the seventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. In the eighth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the ninth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.92–2.00 Å. In the tenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of W–O bond distances ranging from 1.84–2.08 Å. In the eleventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the twelfth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.89–1.98 Å. In the thirteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the fourteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.91 Å) and five longer (1.95 Å) W–O bond length. In the fifteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are five shorter (1.95 Å) and one longer (2.06 Å) W–O bond lengths. In the sixteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the seventeenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–1.95 Å. In the eighteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the nineteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.95–2.02 Å. In the twentieth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent W atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fifteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the eighteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the nineteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twentieth O site, O is bonded in a linear geometry to two W atoms. In the twenty-first O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-second O site, O is bonded in a linear geometry to two W atoms. In the twenty-third O site, O is bonded in a linear geometry to two W atoms. In the twenty-fourth O site, O is bonded in a linear geometry to two W atoms. In the twenty-fifth O site, O is bonded in a linear geometry to two W atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two W atoms. In the twenty-seventh O site, O is bonded in a linear geometry to two W atoms. In the twenty-eighth O site, O is bonded in a linear geometry to two W atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two W atoms. In the thirtieth O site, O is bonded in a linear geometry to two W atoms. In the thirty-first O site, O is bonded in a linear geometry to two W atoms. In the thirty-second O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirty-third O site, O is bonded in a linear geometry to two W atoms. In the thirty-fourth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-fifth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirty-sixth O site, O is bonded in a linear geometry to two W atoms. In the thirty-seventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the thirty-ninth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fortieth O site,

36 MATERIALS SCIENCE↗