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DOE OSTI2020

Materials Data on Sr9LaTi10O30 by Materials Project

Sr9LaTi10O30 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 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 SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven 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 2.71–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.93 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.93 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven 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 2.71–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven 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 2.71–2.93 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven 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 2.71–2.87 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven 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 2.71–2.87 Å. In the ninth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven 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 2.72–2.93 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.83 Å. There are ten inequivalent Ti+3.90+ sites. In the first Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the second Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the third Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the fourth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the fifth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the sixth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the seventh Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the eighth Ti+3.90+ site, Ti+3.90+ 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 0–7°. There is one shorter (1.97 Å) and five longer (1.98 Å) Ti–O bond length. In the ninth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the tenth Ti+3.90+ site, Ti+3.90+ 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 0–6°. There is one shorter (1.97 Å) and five longer (1.98 Å) Ti–O bond length. 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 Ti+3.90+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ 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 Sr3Tm3Al4Si8N17O4 by Materials Project

Sr3Tm3Al4Si8N17O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.75 Å. There are a spread of Sr–O bond distances ranging from 2.43–2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Sr–N bond distances ranging from 2.34–2.75 Å. There are one shorter (2.45 Å) and one longer (2.88 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sr–N bond distances ranging from 2.49–2.79 Å. There are one shorter (2.45 Å) and two longer (2.55 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.63 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.48–2.84 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.37–3.03 Å. There are six inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six N3- atoms to form distorted TmN6 pentagonal pyramids that share corners with four SiN4 tetrahedra and edges with two SiN4 tetrahedra. There are a spread of Tm–N bond distances ranging from 2.34–2.53 Å. In the second Tm3+ site, Tm3+ is bonded to four N3- and two O2- atoms to form distorted TmN4O2 pentagonal pyramids that share a cornercorner with one AlN3O tetrahedra, corners with four SiN3O tetrahedra, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one AlN3O trigonal pyramid. There are a spread of Tm–N bond distances ranging from 2.29–2.42 Å. There are one shorter (2.27 Å) and one longer (2.47 Å) Tm–O bond lengths. In the third Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tm–N bond distances ranging from 2.25–2.93 Å. The Tm–O bond length is 2.32 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Tm–N bond distances ranging from 2.38–2.81 Å. There are one shorter (2.47 Å) and one longer (2.75 Å) Tm–O bond lengths. In the fifth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Tm–N bond distances ranging from 2.28–2.46 Å. There are one shorter (2.35 Å) and one longer (2.56 Å) Tm–O bond lengths. In the sixth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tm–N bond distances ranging from 2.31–2.49 Å. The Tm–O bond length is 2.63 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 3-coordinate geometry to two N3- and one O2- atom. There is one shorter (1.82 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.93 Å. In the second Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share a cornercorner with one TmN4O2 pentagonal pyramid and corners with three SiN4 tetrahedra. There is one shorter (1.85 Å) and two longer (1.89 Å) Al–N bond length. The Al–O bond length is 1.83 Å. In the third Al3+ site, Al3+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one O2- atom. Both Al–N bond lengths are 1.84 Å. The Al–O bond length is 1.89 Å. In the fourth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O trigonal pyramids that share corners with three SiN3O tetrahedra and an edgeedge with one TmN4O2 pentagonal pyramid. There are a spread of Al–N bond distances ranging from 1.81–2.02 Å. The Al–O bond length is 1.78 Å. In the fifth Al3+ site, Al3+ is bonded in a T-shaped geometry to two N3- and one O2- atom. There is one shorter (1.86 Å) and one longer (1.87 Å) Al–N bond length. The Al–O bond length is 1.89 Å. In the sixth Al3+ site, Al3+ is bonded in a T-shaped geometry to one N3- and two O2- atoms. The Al–N bond length is 1.82 Å. Both Al–O bond lengths are 1.80 Å. In the seventh Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (1.87 Å) and one longer (2.18 Å) Al–N bond lengths. There is one shorter (1.87 Å) and one longer (2.00 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded in a distorted trigonal non-coplanar geometry to three N3- and one O2- atom. There are a spread of Al–N bond distances ranging from 1.83–2.60 Å. The Al–O bond length is 1.81 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.77 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.75 Å) and one longer (1.82 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN4O2 pentagonal pyramid, a cornercorner with one SiN4 tetrahedra, and corners with two equivalent AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.87 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid and corners with three SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.88 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN4O2 pentagonal pyramid, a cornercorner with one AlN3O tetrahedra, corners with two SiN3O tetrahedra, a cornercorner with one AlN3O trigonal pyramid, and an edgeedge with one TmN4O2 pentagonal pyramid. There are a spread of Si–N bond distances ranging from 1.71–1.82 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.77–1.81 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid, corners with three SiN4 tetrahedra, and an edgeedge with one TmN6 pentagonal pyramid. There are a spread of Si–N bond distances ranging from 1.73–1.80 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.66–1.70 Å. In the tenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid and corners with three SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.99 Å. In the eleventh Si4+ site, Si4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.65–1.69 Å. In the twelfth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.88 Å. The Si–O bond length is 1.77 Å. In the thirteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with two equivalent TmN4O2 pentagonal pyramids, a cornercorner with one SiN4 tetrahedra, and corners with two equivalent AlN3O trigonal pyramids. There are a spread of Si–N bond distances ranging from 1.69–1.92 Å. The Si–O bond length is 1.69 Å. In the fourteenth Si4+ site, Si4+ is bonded to four N3- atoms to form distorted SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid, a cornercorner with one SiN4 tetrahedra, and an edgeedge with one TmN6 pentagonal pyramid. There is three shorter (1.70 Å) and one longer (1.80 Å) Si–N bond length. In the fifteenth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Si–N bond distances ranging from 1.72–2.09 Å. The Si–O bond length is 1.75 Å. In the sixteenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.71–1.83 Å. There are thirty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Tm3+, one Al3+, one Si4+, and one N3- atom. The N–N bond length is 1.67 Å. In the second N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted corner-sharing NSrTmSi2 tetrahedra. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, one Si4+, and one N3- atom. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Sr2+, two Si4+, and one N3- atom. The N–N bond length is 1.59 Å. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Tm3+, two Si4+, and one N3- atom. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted NSrTmSi2 trigonal pyramids that share a cornercorner with one NAlSi2O tetrahedra and an edgeedge with one NSrTmAlSi trigonal pyramid. In the ninth N3- site, N3- is bonded to one Al3+, two Si4+, and one O2- atom to form corner-sharing NAlSi2O tetrahedra. The N–O bond length is 1.51 Å. In the tenth N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted corner-sharing NSrTmSi2 trigonal pyramids. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+, one Tm3+, one Al3+, and one Si4+ atom. In the fourteenth N3- site, N3- is bonded in a 5-coordinate geometry to one Sr2+, one Tm3+, two Al3+, and one Si4+ atom. In the fifteenth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, two Tm3+, one Al3+, and one Si4+ atom. In the sixteenth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the seventeenth N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted corner-sharing NSrTmSi2 tetrahedra. In the eighteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Si4+ atoms. In the twentieth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the twenty-first N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the twenty-second N3- site, N3- is bonded in a 5-coordinate geometry to one Sr2+, one Tm3+, two Al3+, and one Si4+ atom. In the twenty-third N3- site, N3- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the twenty-fourth N3- site, N3- is bonded to one Sr2+, one Tm3+, one Al3+, and one Si4+ atom to form distorted NSrTmAlSi trigonal pyramids that share a cornercorner with one NSrTmSi2 tetrahedra and an edgeedge with one OSrTmAl2 trigonal pyramid. In the twenty-fifth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, one Al3+, and one Si4+ atom. In the twenty-sixth N3- site, N3- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Si3 by Materials Project

Sr5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five Si atoms to form a mixture of distorted edge, face, and corner-sharing SrSi5 trigonal bipyramids. There are a spread of Sr–Si bond distances ranging from 3.28–3.43 Å. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent Si atoms. All Sr–Si bond lengths are 3.29 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Sr and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr15Pd5O24 by Materials Project

Sr15Pd5O24 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.76 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.48 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.47 Å) and two longer (2.49 Å) Sr–O bond lengths. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.84 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.77 Å. There are three inequivalent Pd+3.60+ sites. In the first Pd+3.60+ site, Pd+3.60+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.05–2.08 Å. In the second Pd+3.60+ site, Pd+3.60+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.09 Å) Pd–O bond lengths. In the third Pd+3.60+ site, Pd+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.39 Å) Pd–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form distorted OSr4Pd2 octahedra that share corners with fifteen OSr4Pd2 octahedra, edges with four OSr5Pd octahedra, and faces with five OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the third O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form distorted OSr5Pd octahedra that share corners with fifteen OSr5Pd octahedra, edges with four OSr5Pd octahedra, and faces with five OSr4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form distorted OSr4Pd2 octahedra that share corners with fifteen OSr4Pd2 octahedra, edges with four OSr5Pd octahedra, and faces with five OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–64°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the ninth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the tenth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–66°. In the eleventh O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form distorted OSr4Pd2 octahedra that share corners with fifteen OSr5Pd octahedra, edges with four OSr5Pd octahedra, and faces with five OSr4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9La5Cl33 by Materials Project

Sr9La5Cl33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.08–3.44 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.03–3.46 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.92–3.25 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.41 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.90–3.08 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.10–3.49 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.65 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.89–3.07 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.62 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.77–3.26 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.79–3.16 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.81–2.98 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.81–3.00 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–2.93 Å. There are thirty-three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to two Sr2+ and two La3+ atoms to form a mixture of edge and corner-sharing ClSr2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the eleventh Cl1- site, Cl1- is bonded to two Sr2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing ClSr2La2 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sr2+ and two La3+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form distorted ClSr4 tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the nineteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Sr2+ and two La3+ atoms. In the twentieth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form ClSr3La tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form ClSr3La tetrahedra that share corners with ten ClSr3La tetrahedra and edges with four ClSr4 tetrahedra. In the twenty-second Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form distorted ClSr3La tetrahedra that share corners with ten ClSr3La tetrahedra and edges with four ClSr4 tetrahedra. In the twenty-third Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the twenty-fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Sr2+ and two La3+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded to two Sr2+ and two La3+ atoms to form distorted ClSr2La2 tetrahedra that share corners with ten ClSr4 tetrahedra and edges with four ClSr3La tetrahedra. In the twenty-seventh Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the twenty-eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the twenty-ninth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form ClSr3La tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr2La2 tetrahedra. In the thirtieth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the thirty-first Cl1- site, Cl1- is bonded to two Sr2+ and two equivalent La3+ atoms to form distorted ClSr2La2 tetrahedra that share corners with ten ClSr3La tetrahedra and edges with four ClSr4 tetrahedra. In the thirty-second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the thirty-third Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form distorted ClSr3La tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9Zn3(CuO7)2 by Materials Project

Sr9Zn3(CuO7)2 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 six O2- atoms to form SrO6 octahedra that share corners with three SrO6 octahedra, edges with seven SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Sr–O bond distances ranging from 2.48–2.69 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.16 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent SrO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with five SrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with five SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sr–O bond distances ranging from 2.43–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.18 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two SrO6 octahedra, corners with four ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sr–O bond distances ranging from 2.43–2.64 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three SrO6 octahedra, edges with seven SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–57°. There are a spread of Sr–O bond distances ranging from 2.52–2.70 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.91 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.92 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.85 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.85 Å) Cu–O bond length. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SrO6 octahedra, corners with three ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–70°. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and edges with two equivalent SrO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.07 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–70°. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Zn2+ atom. In the second O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form distorted OSr5Zn octahedra that share corners with four OSr5Cu octahedra, corners with two equivalent OSr4Zn square pyramids, edges with four OSr5Zn octahedra, and edges with two equivalent OSr5 square pyramids. The corner-sharing octahedra tilt angles range from 6–11°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded to four Sr2+ and one Zn2+ atom to form distorted OSr4Zn square pyramids that share corners with two equivalent OSr5Zn octahedra, corners with two equivalent OSr5 square pyramids, and edges with three OSr4Zn square pyramids. The corner-sharing octahedra tilt angles range from 45–46°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 square pyramids that share corners with two equivalent OSr5Cu octahedra, corners with two equivalent OSr4Zn square pyramids, edges with five OSr5Zn octahedra, and edges with three OSr4Zn square pyramids. The corner-sharing octahedra tilt angles range from 15–16°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form distorted OSr5Zn octahedra that share corners with four OSr5Cu octahedra, edges with six OSr5Zn octahedra, and edges with two equivalent OSr5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded to five Sr2+ and one Cu2+ atom to form distorted OSr5Cu octahedra that share corners with two equivalent OSr5 square pyramids, edges with six OSr5Cu octahedra, and an edgeedge with one OSr5 square pyramid. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Sr2+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9Zn2(CuO7)2 by Materials Project

Sr9Zn2(CuO7)2 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 six O2- atoms to form SrO6 octahedra that share corners with three SrO6 octahedra, edges with seven SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Sr–O bond distances ranging from 2.50–2.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing SrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. There are a spread of Sr–O bond distances ranging from 2.43–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with five SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sr–O bond distances ranging from 2.41–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.10 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with four SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, edges with two equivalent SrO6 octahedra, and a faceface with one SrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of Sr–O bond distances ranging from 2.45–2.61 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. There are a spread of Sr–O bond distances ranging from 2.42–2.74 Å. In the eighth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with four SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, edges with two equivalent SrO6 octahedra, and a faceface with one SrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–60°. There are a spread of Sr–O bond distances ranging from 2.46–2.68 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.89 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) Cu–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–70°. There are a spread of Zn–O bond distances ranging from 1.94–2.02 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Zn2+ atom. In the second O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form distorted OSr5Zn octahedra that share corners with two equivalent OSr5Cu octahedra, corners with four OSr4Zn square pyramids, edges with three OSr5Zn octahedra, an edgeedge with one OSr5 square pyramid, edges with two equivalent OSr5 trigonal bipyramids, and edges with two equivalent OSr2Zn2 trigonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded to four Sr2+ and one Zn2+ atom to form distorted OSr4Zn square pyramids that share corners with two equivalent OSr5Zn octahedra, corners with two equivalent OSr5 trigonal bipyramids, corners with two equivalent OSr2Zn2 trigonal pyramids, edges with two equivalent OSr4Zn square pyramids, and an edgeedge with one OSr5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with two equivalent OSr5Zn octahedra, corners with two equivalent OSr5 square pyramids, corners with two equivalent OSr2Zn2 trigonal pyramids, edges with five OSr5Zn octahedra, and an edgeedge with one OSr5 square pyramid. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 trigonal bipyramids that share corners with two equivalent OSr5Cu octahedra, corners with two equivalent OSr4Zn square pyramids, edges with three OSr5Zn octahedra, edges with three OSr4Zn square pyramids, and edges with two equivalent OSr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. In the eighth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 square pyramids that share corners with four OSr5Cu octahedra, edges with four OSr5Zn octahedra, edges with two equivalent OSr5 square pyramids, and edges with two equivalent OSr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–24°. In the ninth O2- site, O2- is bonded to two Sr2+ and two equivalent Zn2+ atoms to form distorted OSr2Zn2 trigonal pyramids that share corners with two equivalent OSr5Cu octahedra, corners with two equivalent OSr4Zn square pyramids, corners with two equivalent OSr2Zn2 trigonal pyramids, and edges with two equivalent OSr5Zn octahedra. The corner-sharing octahedra tilt angles range from 74–75°. In the tenth O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with two equivalent OSr5 trigonal bipyramids, edges with four OSr5Cu octahedra, edges with two equivalent OSr5 square pyramids, and an edgeedge with one OSr5 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sr2+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca6Fe3Co5O24 by Materials Project

Sr2Ca6Fe3Co5O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are seven shorter (2.74 Å) and five longer (2.76 Å) Sr–O bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.75 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.72 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.87–2.00 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–2.02 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with fourteen OSrCa3FeCo octahedra, edges with four equivalent OSrCa3FeCo octahedra, and faces with six OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with sixteen OSrCa3FeCo octahedra, edges with four OSrCa3FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with eighteen OSrCa3FeCo octahedra, edges with four equivalent OSrCa3FeCo octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with eighteen OSrCa3FeCo octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with seven OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to two equivalent Sr, two equivalent Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSrCa3FeCo octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with seven OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixth O site, O is bonded to four Ca and two Fe atoms to form a mixture of distorted face and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded in a distorted linear geometry to four Ca, one Fe, and one Co atom. In the eighth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSrCa3FeCo octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with six OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the ninth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSrCa3FeCo octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with six OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the eleventh O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca6FeCo7O24 by Materials Project

Sr2Ca6FeCo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.76 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.73 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.71 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.92 Å) and two longer (1.94 Å) Co–O bond length. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.80–1.98 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.96 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with fourteen OSrCa3FeCo octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the second O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with fourteen OSrCa3Co2 octahedra, edges with four OSrCa3FeCo octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with fourteen OSrCa3FeCo octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with four OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fourth O site, O is bonded to two equivalent Sr, two equivalent Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSrCa3Co2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSrCa3FeCo octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with six OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O site, O is bonded in a distorted linear geometry to four Ca, one Fe, and one Co atom. In the seventh O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the eighth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSrCa3Co2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with six OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the ninth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSrCa3FeCo octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the eleventh O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca6Co7CuO24 by Materials Project

Sr2Ca6Co7CuO24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are two shorter (2.72 Å) and ten longer (2.73 Å) Sr–O bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.72 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.70 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.88 Å) and two longer (1.90 Å) Co–O bond length. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.93 Å) and four longer (1.94 Å) Cu–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded to one Sr, three Ca, one Co, and one Cu atom to form distorted OSrCa3CoCu octahedra that share corners with fourteen OSrCa3CoCu octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with six OSr2Ca2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with sixteen OSrCa3Co2 octahedra, edges with four OSrCa3CoCu octahedra, and faces with five OSr2Ca2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with eighteen OSrCa3CoCu octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with four OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O site, O is bonded to two equivalent Sr, two equivalent Ca, one Co, and one Cu atom to form distorted OSr2Ca2CoCu octahedra that share corners with eighteen OSrCa3Co2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with seven OSrCa3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSrCa3CoCu octahedra, edges with four OSr2Ca2CoCu octahedra, and faces with seven OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded to four Ca, one Co, and one Cu atom to form distorted OCa4CoCu octahedra that share corners with fourteen OSrCa3Co2 octahedra and faces with seven OSrCa3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the eighth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSrCa3Co2 octahedra, edges with four OSr2Ca2CoCu octahedra, and faces with six OSrCa3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSrCa3CoCu octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the eleventh O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Sr2CoCu7O24 by Materials Project

Ba6Sr2CoCu7O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.91 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.91 Å. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.80 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.92–1.96 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (2.00 Å) and four longer (2.01 Å) Cu–O bond lengths. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.98–2.06 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is four shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 2.00–2.02 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are four shorter (1.98 Å) and two longer (2.05 Å) Cu–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with ten OBa3SrCu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the second O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with two equivalent OBa3SrCu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the third O site, O is bonded in a distorted linear geometry to three Ba, one Sr, one Co, and one Cu atom. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa3SrCu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fifth O site, O is bonded in a distorted linear geometry to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom. In the sixth O site, O is bonded to four Ba and two Cu atoms to form distorted OBa4Cu2 octahedra that share corners with sixteen OBa3SrCu2 octahedra, edges with four OBa4CoCu octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to four Ba, one Co, and one Cu atom to form distorted OBa4CoCu octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with four OBa4Cu2 octahedra, and faces with five OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the eighth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa3SrCu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the ninth O site, O is bonded in a distorted linear geometry to two equivalent Ba, two equivalent Sr, and two Cu atoms. In the tenth O site, O is bonded to four Ba and two Cu atoms to form distorted OBa4Cu2 octahedra that share corners with sixteen OBa3SrCu2 octahedra, edges with four OBa4Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the eleventh O site, O is bonded to four Ba and two Cu atoms to form distorted OBa4Cu2 octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with four OBa4CoCu octahedra, and faces with five OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9CaSi6 by Materials Project

Sr9CaSi6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sr–Si bond distances ranging from 3.23–3.44 Å. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent Si atoms. All Sr–Si bond lengths are 3.29 Å. Ca is bonded in a square co-planar geometry to four equivalent Si atoms. All Ca–Si bond lengths are 3.22 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight equivalent Sr atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Sr, one Ca, and one Si atom. The Si–Si bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10P6BrO24F by Materials Project

Sr10P6O24BrF crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.62 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.88 Å. The Sr–Br bond length is 2.97 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2-, one Br1-, and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.57–2.95 Å. The Sr–Br bond length is 3.46 Å. The Sr–F bond length is 2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.41 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.24 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. Br1- is bonded in a 3-coordinate geometry to six Sr2+, six O2-, and one F1- atom. The Br–F bond length is 3.13 Å. F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr2+ and one Br1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrI2O15 by Materials Project

SrO11I2(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four oxygen molecules and one SrO11I2 sheet oriented in the (0, 1, 0) direction. In the SrO11I2 sheet, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.74 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.22 Å. In the second O site, O is bonded in a water-like geometry to one Sr and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a linear geometry to one Sr and one I atom. The O–I bond length is 1.80 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the fifth O site, O is bonded in a water-like geometry to one Sr and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sr and one I atom. The O–I bond length is 1.83 Å. In the seventh O site, O is bonded in a distorted linear geometry to one Sr and one I atom. The O–I bond length is 1.88 Å. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.93 Å. In the ninth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.93 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.93 Å. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. There are two inequivalent I sites. In the first I site, I is bonded in a tetrahedral geometry to four O atoms. In the second I site, I is bonded in an octahedral geometry to six O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2P7Cl by Materials Project

Sr2P7Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P+0.43- atoms. There are a spread of Sr–P bond distances ranging from 3.13–3.26 Å. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to eight P+0.43- and two equivalent Cl1- atoms. There are a spread of Sr–P bond distances ranging from 3.16–3.38 Å. Both Sr–Cl bond lengths are 2.96 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six P+0.43- and two Cl1- atoms. There are a spread of Sr–P bond distances ranging from 3.16–3.44 Å. There are one shorter (3.03 Å) and one longer (3.05 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six P+0.43- and two Cl1- atoms. There are a spread of Sr–P bond distances ranging from 3.12–3.36 Å. There are one shorter (3.07 Å) and one longer (3.23 Å) Sr–Cl bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five P+0.43- and three Cl1- atoms. There are a spread of Sr–P bond distances ranging from 3.09–3.54 Å. There are two shorter (3.08 Å) and one longer (3.11 Å) Sr–Cl bond lengths. There are fourteen inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded to one Sr2+ and three P+0.43- atoms to form distorted corner-sharing PSrP3 tetrahedra. There are two shorter (2.20 Å) and one longer (2.21 Å) P–P bond lengths. In the second P+0.43- site, P+0.43- is bonded to three Sr2+ and two P+0.43- atoms to form distorted PSr3P2 square pyramids that share a cornercorner with one PSr3P2 square pyramid, corners with two PSr2P2 tetrahedra, corners with three equivalent ClSr4 tetrahedra, corners with two equivalent PSr2P2 trigonal pyramids, corners with two equivalent ClSr4 trigonal pyramids, edges with two equivalent PSr3P2 trigonal bipyramids, an edgeedge with one PSr2P2 trigonal pyramid, and an edgeedge with one ClSr4 trigonal pyramid. The P–P bond length is 2.15 Å. In the third P+0.43- site, P+0.43- is bonded to three Sr2+ and two P+0.43- atoms to form PSr3P2 trigonal bipyramids that share a cornercorner with one ClSr4 tetrahedra, corners with two PSrP3 tetrahedra, a cornercorner with one PSr3P2 trigonal bipyramid, a cornercorner with one PSr2P2 trigonal pyramid, corners with two equivalent ClSr4 trigonal pyramids, edges with two equivalent PSr3P2 square pyramids, an edgeedge with one ClSr4 tetrahedra, an edgeedge with one PSr2P2 trigonal pyramid, and an edgeedge with one ClSr4 trigonal pyramid. The P–P bond length is 2.15 Å. In the fourth P+0.43- site, P+0.43- is bonded to two Sr2+ and two P+0.43- atoms to form PSr2P2 trigonal pyramids that share corners with two PSr2P2 tetrahedra, corners with two equivalent ClSr4 tetrahedra, a cornercorner with one PSr2P2 trigonal pyramid, corners with two equivalent ClSr4 trigonal pyramids, an edgeedge with one PSr3P2 square pyramid, and an edgeedge with one PSr3P2 trigonal bipyramid. The P–P bond length is 2.16 Å. In the fifth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Sr2+ and three P+0.43- atoms. There are one shorter (2.24 Å) and one longer (2.36 Å) P–P bond lengths. In the sixth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Sr2+ and three P+0.43- atoms. The P–P bond length is 2.23 Å. In the seventh P+0.43- site, P+0.43- is bonded to one Sr2+ and three P+0.43- atoms to form distorted PSrP3 tetrahedra that share a cornercorner with one PSr3P2 square pyramid, corners with six PSrP3 tetrahedra, and a cornercorner with one PSr3P2 trigonal bipyramid. In the eighth P+0.43- site, P+0.43- is bonded to one Sr2+ and three P+0.43- atoms to form distorted PSrP3 tetrahedra that share a cornercorner with one ClSr4 tetrahedra, a cornercorner with one PSr3P2 trigonal bipyramid, a cornercorner with one PSr2P2 trigonal pyramid, and a cornercorner with one ClSr4 trigonal pyramid. There are two shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the ninth P+0.43- site, P+0.43- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two P+0.43- atoms. The P–P bond length is 2.15 Å. In the tenth P+0.43- site, P+0.43- is bonded to two Sr2+ and two P+0.43- atoms to form PSr2P2 trigonal pyramids that share corners with two equivalent PSr3P2 square pyramids, a cornercorner with one ClSr4 tetrahedra, corners with two equivalent PSr2P2 tetrahedra, a cornercorner with one PSr3P2 trigonal bipyramid, a cornercorner with one PSr2P2 trigonal pyramid, corners with two equivalent ClSr4 trigonal pyramids, and an edgeedge with one ClSr4 tetrahedra. The P–P bond length is 2.15 Å. In the eleventh P+0.43- site, P+0.43- is bonded to two Sr2+ and two P+0.43- atoms to form distorted PSr2P2 tetrahedra that share a cornercorner with one PSr3P2 square pyramid, a cornercorner with one ClSr4 tetrahedra, corners with five PSrP3 tetrahedra, a cornercorner with one ClSr4 trigonal pyramid, and corners with three PSr2P2 trigonal pyramids. The P–P bond length is 2.16 Å. In the twelfth P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Sr2+ and three P+0.43- atoms. Both P–P bond lengths are 2.26 Å. In the thirteenth P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Sr2+ and three P+0.43- atoms. The P–P bond length is 2.27 Å. In the fourteenth P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Sr2+ and three P+0.43- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Sr2+ atoms to form ClSr4 tetrahedra that share corners with three equivalent PSr3P2 square pyramids, corners with two PSr2P2 tetrahedra, a cornercorner with one PSr3P2 trigonal bipyramid, corners with two equivalent ClSr4 trigonal pyramids, corners with three PSr2P2 trigonal pyramids, an edgeedge with one ClSr4 tetrahedra, an edgeedge with one PSr3P2 trigonal bipyramid, an edgeedge with one PSr2P2 trigonal pyramid, and an edgeedge with one ClSr4 trigonal pyramid. In the second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form distorted ClSr4 trigonal pyramids that share corners with two equivalent PSr3P2 square pyramids, corners with two PSr2P2 tetrahedra, corners with two equivalent ClSr4 tetrahedra, corners with two equivalent PSr3P2 trigonal bipyramids, a cornercorner with one ClSr4 trigonal pyramid, corners with four PSr2P2 trigonal pyramids, an edgeedge with one PSr3P2 square pyramid, an edgeedge with one ClSr4 tetrahedra, and an edgeedge with one PSr3P2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrI2O15 by Materials Project

SrO15I2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one SrO15I2 ribbon oriented in the (1, 0, 0) direction. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.85 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a water-like geometry to one Sr and one I atom. The O–I bond length is 1.89 Å. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a water-like geometry to one Sr and one I atom. The O–I bond length is 1.90 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.80 Å. The O–I bond length is 1.96 Å. In the eighth O site, O is bonded in an L-shaped geometry to one Sr and one I atom. The O–I bond length is 1.92 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one I atom. The O–I bond length is 1.89 Å. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.93 Å. In the twelfth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.93 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.92 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are two inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9In(PO4)7 by Materials Project

Sr9In(PO4)7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.14 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.08 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.90 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.88 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.68 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.67 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.13 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom.

36 MATERIALS SCIENCE↗