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DOE OSTI2020

Materials Data on Ba7Na3Ti7Nb3O30 by Materials Project

Na3Ba7Ti7Nb3O30 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.93 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six BaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.89 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.89 Å. There are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.88 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.87 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.88 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.87 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.90 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.90 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.98–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ba2+, and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ba2+, and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two Ti4+ atoms to form distorted edge-sharing OBa4Ti2 octahedra. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one Ti4+, and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ba2+, and two equivalent Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ba2+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca7Ti7Nb3O30 by Materials Project

Na3Ca7Ti7Nb3O30 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three CaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.91 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six CaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with five NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.95 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six CaO12 cuboctahedra, faces with two CaO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.87 Å. There are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.84 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with four CaO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three CaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.55–2.95 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.80 Å. In the fourth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.80 Å. In the fifth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five CaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.87 Å. In the sixth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.84 Å. In the seventh Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five CaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.87 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.91–1.98 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.94–1.97 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.93–1.97 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Nb–O bond distances ranging from 1.96–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.97–2.00 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NbO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 1.96–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, three Ca2+, and two equivalent Ti4+ atoms to form distorted ONaCa3Ti2 octahedra that share corners with two equivalent ONaCa3Ti2 octahedra and faces with two equivalent OCa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ca2+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ca2+, and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ca2+, and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ca2+, and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to four Ca2+ and two Ti4+ atoms to form distorted OCa4Ti2 octahedra that share edges with two equivalent OCa4Ti2 octahedra and faces with two equivalent ONaCa3Ti2 octahedra. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Na1+, one Ti4+, and one Nb5+ atom to form distorted edge-sharing ONa4TiNb octahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Ti4+, and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ca2+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sr4La3Ti10O30 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg2As2H31O23 by Materials Project

(K2Mg3As2(H11O12)2)2(MgAs2H23O18)2(H2)9(H2O)8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of five hydrogen molecules; four water molecules; one MgAs2H23O18 ribbon oriented in the (-1, 1, 0) direction; and one K2Mg3As2(H11O12)2 sheet oriented in the (0, 0, 1) direction. In the MgAs2H23O18 ribbon, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.00 Å) and two longer (2.30 Å) Mg–O bond lengths. As5+ is bonded in a 2-coordinate geometry to one H1+ and three O2- atoms. The As–H bond length is 1.77 Å. There are a spread of As–O bond distances ranging from 1.74–2.46 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent As5+ atoms. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, two H1+, and one O2- atom. The O–O bond length is 1.51 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one H1+, and one O2- atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one As5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the K2Mg3As2(H11O12)2 sheet, K1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The K–H bond length is 2.56 Å. There are a spread of K–O bond distances ranging from 2.61–2.77 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.04 Å) Mg–O bond lengths. As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.74–1.92 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one As5+, and one O2- atom. The O–O bond length is 1.44 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one H1+, and one O2- atom. The O–O bond length is 1.50 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one O2- atom. The O–O bond length is 1.37 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mg2+, and one O2- atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one H1+, and one O2- atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mg2+, and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3La7Ti3Cr7O30 by Materials Project

Ba3La7Ti3Cr7O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.71–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.69–3.14 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.64–3.15 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.91 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.91 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.90 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.89 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the seventh La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.11 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. There are seven inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three La3+, one Ti4+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, one Ti4+, and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to four La3+ and two Cr3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2P2H2O7 by Materials Project

H2P2O7Na2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.80 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.81 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.82 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.82 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.21 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.24 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.21 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.23 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.21 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.23 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.24 Å) H–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNiO3 by Materials Project

NiTiO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.85–2.15 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six NiO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Ti–O bond distances ranging from 1.85–2.21 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.84–2.16 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with four TiO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the tenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.26 Å. There are ten inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six NiO6 octahedra, an edgeedge with one TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Ni–O bond distances ranging from 1.98–2.25 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Ni–O bond distances ranging from 1.98–2.24 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with five TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Ni–O bond distances ranging from 2.03–2.10 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Ni–O bond distances ranging from 2.04–2.17 Å. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ni–O bond distances ranging from 2.05–2.13 Å. In the eighth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the ninth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five TiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Ni–O bond distances ranging from 2.02–2.15 Å. In the tenth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ni–O bond distances ranging from 2.05–2.16 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three Ni2+ atoms to form distorted OTiNi3 trigonal pyramids that share corners with two OTi2Ni2 trigonal pyramids and edges with three OTiNi3 trigonal pyramids. In the second O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form distorted OTi2Ni2 trigonal pyramids that share corners with six OTi2Ni2 trigonal pyramids and edges with two OTiNi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Ni2+ atoms. In the sixth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Ti4+ and three Ni2+ atoms to form distorted OTiNi3 trigonal pyramids that share corners with four OTi2Ni2 trigonal pyramids and edges with two equivalent OTiNi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Ni2+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the fifteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the seventeenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the twenty-first O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the twenty-third O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti4+ and one Ni2+ atom. In the twenty-fifth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Ni2+ atoms. In the twenty-ninth O2- site, O2- is bonded to three Ti4+ and one Ni2+ atom to form distorted OTi3Ni trigonal pyramids that share corners with three OTi2Ni2 trigonal pyramids and an edgeedge with one OTi3Ni trigonal pyramid. In the thirtieth O2- site, O2- is bonded to three Ti4+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OTi3Ni trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5La5Mn9CuO30 by Materials Project

Sr5La5Mn9CuO30 crystallizes in the triclinic P1 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 distorted SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–2.98 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.02 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.02 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.01 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–3.02 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.50–3.07 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.50–3.04 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.79 Å. In the fifth La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.49–3.06 Å. There are nine inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CuO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CuO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of Cu–O bond distances ranging from 2.01–2.06 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, one Mn+3.67+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+, one Mn+3.67+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, one Mn+3.67+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, and two Mn+3.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn+3.67+, and one Cu2+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two La3+, and two Mn+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.67+, and one Cu2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, one Mn+3.67+, and one Cu2+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three La3+, and two Mn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9NdFe5(MoO6)5 by Materials Project

Sr9NdFe5(MoO6)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.16 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.10 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.14 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.21 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.12 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.20 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.17 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.25 Å. Nd3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.87 Å. There are five inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Mo–O bond distances ranging from 1.99–2.10 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mo–O bond distances ranging from 1.95–2.04 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.94–2.05 Å. In the fourth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Mo–O bond distances ranging from 1.93–2.06 Å. In the fifth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Mo–O bond distances ranging from 1.93–2.04 Å. There are five inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fourth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fifth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Fe+2.60+ atoms to form distorted OSr4Fe2 octahedra that share corners with three OSr4FeMo octahedra and edges with two equivalent OSr4Mo2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mo+5.20+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Mo+5.20+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Nd3+, and two Fe+2.60+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Mo+5.20+ atoms to form distorted OSr4Mo2 octahedra that share corners with three OSr4Mo2 octahedra and edges with two equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventeenth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom to form distorted corner-sharing OSr4FeMo octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Nd3+, and two Fe+2.60+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Mo+5.20+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Nd3+, and two Fe+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePO4 by Materials Project

FePO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.89 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Fe–O bond length. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnPO4 by Materials Project

MnPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.94 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. In the seventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. 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 MnO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La7Mn8(FeO15)2 by Materials Project

Sr3La7Mn8(FeO15)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.13 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.09 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.79 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.83 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.84 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.79 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.80 Å. There are eight inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–19°. There is two shorter (1.99 Å) and four longer (2.00 Å) Mn–O bond length. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the third Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MnO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the fifth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the sixth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the seventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MnO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the eighth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 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 two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Fe–O bond distances ranging from 2.00–2.03 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.38+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.38+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.38+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mn+3.38+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.38+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.38+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.38+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, one Mn+3.38+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePO4 by Materials Project

FePO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. All Fe–O bond lengths are 1.89 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. All Fe–O bond lengths are 1.89 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.90 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 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 FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnPO4 by Materials Project

MnPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the seventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.93 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.55 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 MnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 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 MnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiPO4 by Materials Project

NiPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the second Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.85 Å) Ni–O bond length. In the third Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the fourth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the fifth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the sixth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the seventh Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the eighth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.83–1.85 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. 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 NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 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 NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La7Mn7(FeO10)3 by Materials Project

Sr3La7Mn7(FeO10)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.15 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.84 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.84 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.81 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.81 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.83 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.84 Å. There are seven inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.98–2.04 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.07 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–22°. There are a spread of Fe–O bond distances ranging from 1.99–2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Fe–O bond distances ranging from 1.97–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.43+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.43+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.43+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.43+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.43+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.43+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.43+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.43+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.43+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.43+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.43+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.43+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Mn+3.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.43+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.43+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mn+3.43+, and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.43+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, one Mn+3.43+, and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, one Mn+3.43+, and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.43+, and one Fe3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.43+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, one Mn+3.43+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VO2 by Materials Project

VO2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.25 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of V–O bond distances ranging from 1.94–2.14 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. There are a spread of V–O bond distances ranging from 1.71–2.20 Å. In the fourth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.30 Å. In the fifth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.26 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of V–O bond distances ranging from 1.70–2.21 Å. In the seventh V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of V–O bond distances ranging from 1.71–2.16 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of V–O bond distances ranging from 1.91–2.16 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.70–2.20 Å. In the tenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of V–O bond distances ranging from 1.71–2.20 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of V–O bond distances ranging from 1.91–2.14 Å. In the twelfth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. In the thirteenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of V–O bond distances ranging from 1.72–2.14 Å. In the fourteenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of V–O bond distances ranging from 1.73–2.16 Å. In the fifteenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 1.91–2.12 Å. In the sixteenth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.26 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the fourth O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to four V4+ atoms. In the tenth O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the fifteenth O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sn2(PO4)3 by Materials Project

Li3Sn2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.60 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.91–2.49 Å. In the third Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both Li–O bond lengths are 1.88 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.91–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 1.94–2.50 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.21–2.61 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Li–O bond distances ranging from 1.94–2.53 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.91–2.50 Å. In the ninth Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.91–2.46 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 1.94–2.51 Å. In the twelfth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.76 Å. There are eight inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. In the second Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.63 Å. In the third Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.63 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.05–2.16 Å. In the fifth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.05–2.16 Å. In the sixth Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.64 Å. In the seventh Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.63 Å. In the eighth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.05–2.16 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with two LiO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with two LiO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Sn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a

36 MATERIALS SCIENCE↗