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DOE OSTI2020

Materials Data on La7SmMn6(FeO12)2 by Materials Project

SmLa7Mn6(FeO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.75–2.79 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.80 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.81 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.80 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.80 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.81 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.96–1.98 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.97 Å) and one longer (1.98 Å) Mn–O bond length. 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, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Mn3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Mn3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaTiMn3O12 by Materials Project

Sr3CaTiMn3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pma2 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 twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.78 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.77 Å. 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 SrO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.77 Å. 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.94–1.98 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. 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 TiO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca5Fe5(CoO8)3 by Materials Project

Sr3Ca5Fe5(CoO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 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 2.73–2.78 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 CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.78 Å. There are five 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 SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.74 Å. In the second 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 SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.75 Å. In the third Ca site, Ca is bonded to twelve O 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 three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.75 Å. In the fourth 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 six CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.73 Å. In the fifth Ca site, Ca is bonded to twelve O 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 three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.74 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 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 1.91–1.94 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 CoO6 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 1.90–1.99 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, 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 1.91–1.95 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 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 1.92–1.96 Å. In the fifth 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, 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 1.89–2.01 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 FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.88–1.91 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 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 Co–O bond distances ranging from 1.86–1.94 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. There are twenty-four 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 to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSr2Ca2FeCo octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Sr, two Ca, and two Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with twelve OSr2Ca2Fe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the sixth O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with two equivalent OSrCa3Co2 octahedra, and faces with four OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the seventh O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the eighth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with two equivalent OSrCa3FeCo octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the ninth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with eighteen OSr2Ca2FeCo octahedra, edges with four OSr3CaFeCo octahedra, and faces with three OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth 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 twelve OSr2Ca2FeCo octahedra, edges with four OSr3CaFe2 octahedra, and faces with six OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded in a distorted linear geometry to four Ca and two Fe atoms. In the twelfth O site, O is bonded in a distorted linear geometry to four Ca, one Fe, and one Co atom. In the thirteenth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with sixteen OSr2Ca2Fe2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with four OSr3CaFeCo octahedra, and faces with seven OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifteenth O site, O is bonded in a distorted linear geometry to four Ca and two Fe atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the eighteenth O site, O is bonded to two Sr, two Ca, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the nineteenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the twentieth O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-first O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the twenty-second O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with fourteen OSr2Ca2FeCo octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-third O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with ten OSr2Ca2FeCo octahedra and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-fourth O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaTi3MnO12 by Materials Project

Sr3CaTi3MnO12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pma2 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 twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.79 Å. 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 SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.79 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 MnO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–1.97 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 CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.94–1.97 Å. 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaMn2(FeO4)6 by Materials Project

Sr7CaMn2(FeO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 Å. In the second 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 SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.80 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 SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are eleven shorter (2.76 Å) and one longer (2.77 Å) Sr–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.74 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 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 Mn–O bond distances ranging from 1.92–1.95 Å. There are two 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, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 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 1.94–2.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn7+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn7+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn7+, and one Fe3+ atom. 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 Mn7+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Ti6Mn2O24 by Materials Project

BaSr7Ti6Mn2O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.84 Å. There are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- 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 MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- 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 MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.81 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.80 Å. There are two 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 MnO6 octahedra, corners with four TiO6 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 Ti–O bond distances ranging from 1.95–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. 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, 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 Mn–O bond distances ranging from 1.95–1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two equivalent Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3NbV4O20 by Materials Project

Ta3NbV4O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. 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 two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 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 and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Nb–O bond distances ranging from 1.91–2.10 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two TaO6 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ta24O64 by Materials Project

Li7Ta24O64 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.13–2.61 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.13–2.49 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.15–2.43 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.13–2.48 Å. In the fifth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.33 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.35 Å. In the seventh Li site, Li is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.60 Å. There are twelve inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–38°. There are a spread of Ta–O bond distances ranging from 1.91–2.16 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 14–38°. There are a spread of Ta–O bond distances ranging from 1.94–2.09 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–38°. There are a spread of Ta–O bond distances ranging from 1.92–2.16 Å. In the fifth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 17–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the sixth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 17–38°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the seventh Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.93–2.14 Å. In the eighth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.93–2.15 Å. In the ninth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the tenth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Ta–O bond distances ranging from 1.91–2.10 Å. In the eleventh Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–38°. There are a spread of Ta–O bond distances ranging from 1.94–2.10 Å. In the twelfth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. There are forty-four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the second O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li and two Ta atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Ta atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Li and two equivalent Ta atoms. In the twelfth O site, O is bonded in a T-shaped geometry to one Li and two equivalent Ta atoms. In the thirteenth O site, O is bonded in a T-shaped geometry to one Li and two equivalent Ta atoms. In the fourteenth O site, O is bonded in a T-shaped geometry to one Li and two equivalent Ta atoms. In the fifteenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the sixteenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the seventeenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the eighteenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the twenty-third O site, O is bonded to one Li and three Ta atoms to form distorted corner-sharing OLiTa3 tetrahedra. In the twenty-fourth O site, O is bonded to one Li and three Ta atoms to form distorted corner-sharing OLiTa3 tetrahedra. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Li and two equivalent Ta atoms. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Ta atoms. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Ta atoms. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Ta atoms. In the thirty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Ta atoms. In the thirty-third O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the thirty-fourth O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the thirty-sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the thirty-seventh O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the thirty-eighth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the thirty-ninth O site, O is bonded in a T-shaped geometry to one Li and two equivalent Ta atoms. In the fortieth O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the forty-first O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the forty-second O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the forty-third O site, O is bonded in a distorted linear geometry to one Li and two Ta atoms. In the forty-fourth O site, O is bonded in a distorted linear geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8(WO3)19 by Materials Project

Na8(WO3)19 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four 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 2.72–2.76 Å. In the second 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 2.71–2.80 Å. 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. There are eight shorter (2.76 Å) and four longer (2.77 Å) Na–O bond lengths. In the fourth 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 (2.76 Å) and four longer (2.77 Å) Na–O bond lengths. There are ten 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 0–9°. There are a spread of W–O bond distances ranging from 1.84–2.05 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 0–5°. There are a spread of W–O bond distances ranging from 1.88–1.99 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 0–5°. There are a spread of W–O bond distances ranging from 1.87–2.05 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 0–7°. There are a spread of W–O bond distances ranging from 1.85–2.08 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 0–1°. There are a spread of W–O bond distances ranging from 1.94–1.99 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.90–2.02 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 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 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 is four shorter (1.95 Å) and two longer (2.02 Å) W–O bond length. 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 octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.95 Å. 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 equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.95 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 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 distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the eighth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the ninth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded to four equivalent Na and two equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner and edge-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O site, O is bonded in a linear geometry to two W atoms. In the fourteenth O site, O is bonded in a linear geometry to two W atoms. In the fifteenth O site, O is bonded in a linear geometry to two W atoms. In the sixteenth O site, O is bonded in a linear geometry to two W atoms. In the seventeenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the nineteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner, edge, and face-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 corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Zr8V3(P3O16)3 by Materials Project

Li4Zr8V3(P3O16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one VO4 tetrahedra, corners with three PO4 tetrahedra, and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO4 tetrahedra, corners with three PO4 tetrahedra, and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO4 tetrahedra, corners with three PO4 tetrahedra, and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one VO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two VO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.14 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two VO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.13 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one VO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.13 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two VO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.16 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one VO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zr–O bond distances ranging from 2.01–2.16 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two VO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zr–O bond distances ranging from 2.03–2.16 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one VO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.21 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–38°. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–40°. There are a spread of V–O bond distances ranging from 1.71–1.75 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–38°. There are a spread of V–O bond distances ranging from 1.71–1.75 Å. There are nine inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–33°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–40°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 13–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 15–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one V5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one V5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one V5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one V5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one V5+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one V5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KP2(W3O11)2 by Materials Project

KP2(W3O11)2 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.40 Å. There are six inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of W–O bond distances ranging from 1.82–2.09 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of W–O bond distances ranging from 1.82–2.09 Å. In the third W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of W–O bond distances ranging from 1.86–2.10 Å. In the fourth W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of W–O bond distances ranging from 1.87–2.09 Å. In the fifth W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.93–2.02 Å. In the sixth W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–39°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, one W+5.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one W+5.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two W+5.50+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one W+5.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiSO4 by Materials Project

RbLiSO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.30 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.52 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.42 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.30 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.53 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.34 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.47 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.46 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.47 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.35 Å. There are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There is one shorter (1.94 Å) and three longer (1.96 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. There are ten inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the ninth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the tenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2O5 by Materials Project

Ta2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty-two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ta–O bond distances ranging from 1.94–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO6 pentagonal pyramids, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.94–2.18 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with four TaO6 pentagonal pyramids, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ta–O bond distances ranging from 1.90–2.12 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ta–O bond distances ranging from 1.95–2.11 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO6 pentagonal pyramids, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ta–O bond distances ranging from 1.96–2.07 Å. In the eighth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ta–O bond distances ranging from 1.94–2.45 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO6 pentagonal pyramids, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.09 Å. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with five TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, a cornercorner with one TaO6 pentagonal pyramid, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. There are a spread of Ta–O bond distances ranging from 1.88–2.15 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with two TaO6 pentagonal pyramids, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 10–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, corners with two TaO7 pentagonal bipyramids, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 13–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the thirteenth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, edges with two TaO6 octahedra, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of Ta–O bond distances ranging from 1.94–2.42 Å. In the fourteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with three TaO6 pentagonal pyramids, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the fifteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the sixteenth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, a cornercorner with one TaO6 pentagonal pyramid, an edgeedge with one TaO6 octahedra, and edges with two TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ta–O bond distances ranging from 1.94–2.47 Å. In the seventeenth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.94–2.57 Å. In the eighteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with three TaO6 pentagonal pyramids, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–66°. There are a spread of Ta–O bond distances ranging from 1.92–2.19 Å. In the nineteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–41°. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the twentieth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with three TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, edges with two TaO6 octahedra, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Ta–O bond distances ranging from 1.94–2.41 Å. In the twenty-first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with two TaO6 pentagonal pyramids, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the twenty-second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 18–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.16 Å. There are fifty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fortieth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTa3O9 by Materials Project

NdTa3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.57–2.73 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.60–2.72 Å. In the third Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.56–2.74 Å. In the fourth Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.71 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.94 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.93 Å. There are sixteen 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 two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Ta–O bond distances ranging from 1.97–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of Ta–O bond distances ranging from 1.92–2.03 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of Ta–O bond distances ranging from 1.92–2.03 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of Ta–O bond distances ranging from 1.92–2.03 Å. In the thirteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the fourteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There is two shorter (1.95 Å) and four longer (2.02 Å) Ta–O bond length. In the fifteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There is two shorter (1.95 Å) and four longer (2.02 Å) Ta–O bond length. In the sixteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. There are forty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two Nd3+ and two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two Ta5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted linear geometry to two Nd3+ and two Ta5+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Mo12H29Pt2O59 by Materials Project

K7Mo12Pt2H29O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.70–2.97 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–2.99 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.76–3.19 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.16 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.58–3.29 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. In the seventh K site, K is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.09 Å. There are twelve inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.33 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.32 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.42 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. In the seventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the eighth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the ninth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the tenth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.26 Å. In the eleventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the twelfth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.05 Å. In the second Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.00–2.07 Å. There are twenty-nine inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. In the fourteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.49 Å) H–O bond length. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.52 Å) H–O bond length. In the twenty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two K and two H atoms. In the second O site, O is bonded in a water-like geometry to two K and two H atoms. In the third O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Pt atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-ninth O site, O is bonded in a water-like geometry to two K and two H atoms. In the thirtieth O site, O is bonded in a water-like geometry to two K and two H atoms. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-ninth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the fortieth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-first O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-second O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-third O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the forty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the forty-fifth O site, O is bonded in a distorted linear geometry to one K and one Mo atom. In the forty-sixth O site, O is bonded in a distorted linear geometry to one K and one Mo atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the forty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fiftieth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fifty-first O site, O is bonded in a linear geometry to two K atoms. In the fifty-second O site, O is bonded in a water-like geometry to two K and two H atoms. In the fifty-third O site, O is bonded in a water-like geometry to two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdY3(Mo4O15)2 by Materials Project

NdY3(Mo4O15)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd3+ is bonded to seven O2- atoms to form NdO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.36–2.45 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.29–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.29–2.39 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.28–2.41 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There is three shorter (1.79 Å) and one longer (1.81 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share a cornercorner with one YO7 pentagonal bipyramid, corners with two equivalent NdO7 pentagonal bipyramids, and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.91 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid, corners with two equivalent YO7 pentagonal bipyramids, and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three YO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.91 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three YO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.91 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta12MoO33 by Materials Project

Ta12MoO33 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four TaO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–31°. There are a spread of Ta–O bond distances ranging from 1.85–2.25 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four TaO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–30°. There are a spread of Ta–O bond distances ranging from 1.85–2.27 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ta–O bond distances ranging from 1.92–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Ta–O bond distances ranging from 1.84–2.31 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Ta–O bond distances ranging from 1.81–2.34 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Ta–O bond distances ranging from 1.85–2.28 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaTa2(CoO6)2 by Materials Project

Sr3LaTa2(CoO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.92 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–2.95 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.89 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–3.03 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.92 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.98 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–3.04 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ta–O bond distances ranging from 1.91–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ta–O bond distances ranging from 1.97–1.99 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ta–O bond distances ranging from 1.97–2.07 Å. There are four inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 2.01–2.07 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.91–2.07 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.81–2.08 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (2.06 Å) and three longer (2.07 Å) Co–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Co+2.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ta5+, and one Co+2.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Co+2.50+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Co+2.50+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Co+2.50+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Ta5+, and one Co+2.50+ atom.

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