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DOE OSTI2020

Materials Data on Nb8P15O56 by Materials Project

(Nb8(P5O17)3)2(O2)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of five water molecules and one Nb8(P5O17)3 framework. In the Nb8(P5O17)3 framework, there are eight inequivalent Nb+4.62+ sites. In the first Nb+4.62+ site, Nb+4.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.48–1.99 Å. In the second Nb+4.62+ site, Nb+4.62+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.17 Å. In the third Nb+4.62+ site, Nb+4.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.65–1.90 Å. In the fourth Nb+4.62+ site, Nb+4.62+ is bonded in a linear geometry to two O2- atoms. Both Nb–O bond lengths are 1.20 Å. In the fifth Nb+4.62+ site, Nb+4.62+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Nb–O bond distances ranging from 1.72–2.03 Å. In the sixth Nb+4.62+ site, Nb+4.62+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.72–2.22 Å. In the seventh Nb+4.62+ site, Nb+4.62+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) Nb–O bond length. In the eighth Nb+4.62+ site, Nb+4.62+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.49 Å. There are fifteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.54–2.43 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.05–2.29 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.13–1.99 Å. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.53 Å. In the fifth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.02 Å. In the sixth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.12–1.98 Å. In the seventh P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–2.16 Å. In the eighth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.13–1.93 Å. In the ninth P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.55–2.42 Å. In the tenth P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.08–1.99 Å. In the eleventh P5+ site, P5+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.47 Å. In the twelfth P5+ site, P5+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.56 Å. In the thirteenth P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.17–2.01 Å. In the fourteenth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.08–2.45 Å. In the fifteenth P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.53–2.43 Å. There are fifty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+, one P5+, and two O2- atoms. There is one shorter (1.91 Å) and one longer (1.96 Å) O–O bond length. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two P5+ and two O2- atoms. The O–O bond length is 1.89 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two P5+ and three O2- atoms. There are a spread of O–O bond distances ranging from 1.95–2.72 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 2.70 Å. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+, one P5+, and one O2- atom. The O–O bond length is 1.86 Å. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two P5+ and two O2- atoms. The O–O bond length is 1.92 Å. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Nb+4.62+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+, one P5+, and two O2- atoms. The O–O bond length is 2.04 Å. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to one Nb+4.62+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two P5+ and three O2- atoms. There are one shorter (2.68 Å) and one longer (2.74 Å) O–O bond lengths. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Nb+4.62+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 2.62 Å. In the forty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two P5+ and three O2- atoms. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+, one P5+, and two O2- atoms. In the forty-eighth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the forty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the fiftieth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the fifty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2C13SN3(O2F)5 by Materials Project

Cr2C13N3S(O2F)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Cr2C13N3S(O2F)5 clusters. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six C+2.31+ atoms. There are a spread of Cr–C bond distances ranging from 1.90–1.93 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six C+2.31+ atoms. There are a spread of Cr–C bond distances ranging from 1.90–1.93 Å. There are thirteen inequivalent C+2.31+ sites. In the first C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one N3- atom. The C–N bond length is 1.19 Å. In the ninth C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.31+ site, C+2.31+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.30 Å) and two longer (1.36 Å) C–N bond length. In the eleventh C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one N3- atom. The C–N bond length is 1.20 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C+2.31+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C+2.31+ and one S2- atom. The N–S bond length is 1.69 Å. In the third N3- site, N3- is bonded in a linear geometry to two C+2.31+ atoms. S2- is bonded in an octahedral geometry to one N3- and five F1- atoms. There are a spread of S–F bond distances ranging from 1.61–1.64 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4(RuO4)3 by Materials Project

Sr4(RuO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with five RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.88 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.90 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.85 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, corners with two equivalent RuO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with five RuO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Sr–O bond distances ranging from 2.61–3.02 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with five RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.87 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, a cornercorner with one RuO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sr–O bond distances ranging from 2.64–3.09 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, corners with two equivalent RuO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with five RuO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sr–O bond distances ranging from 2.60–3.02 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, a cornercorner with one RuO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sr–O bond distances ranging from 2.62–3.11 Å. In the ninth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with five RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.86 Å. In the tenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.92 Å. In the eleventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with five RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.86 Å. In the twelfth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.91 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a cornercorner with one RuO6 octahedra, faces with six SrO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Sr–O bond distances ranging from 2.63–3.07 Å. In the fourteenth 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 2.61–3.10 Å. In the fifteenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a cornercorner with one RuO6 octahedra, faces with six SrO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Sr–O bond distances ranging from 2.64–3.08 Å. In the sixteenth 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 2.60–3.11 Å. There are twelve inequivalent Ru+5.33+ sites. In the first Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ru–O bond distances ranging from 1.87–2.00 Å. In the second Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.04 Å. In the third Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, corners with three RuO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ru–O bond distances ranging from 1.85–2.08 Å. In the fourth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, corners with three RuO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ru–O bond distances ranging from 1.85–2.09 Å. In the fifth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.00 Å. In the sixth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.04 Å. In the seventh Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.03 Å. In the eighth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.87–1.99 Å. In the ninth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ru–O bond distances ranging from 1.87–2.03 Å. In the tenth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.87–2.00 Å. In the eleventh Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three SrO12 cuboctahedra, corners with three RuO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.06 Å. In the twelfth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three SrO12 cuboctahedra, corners with three RuO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.06 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Ru+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ru+5.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Ru+5.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Ru+5.33+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geomet

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2O5 by Materials Project

Nb2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–31°. There are a spread of Nb–O bond distances ranging from 1.86–2.27 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Nb–O bond distances ranging from 1.84–2.37 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.41 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Nb–O bond distances ranging from 1.88–2.26 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.83–2.37 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–30°. There are a spread of Nb–O bond distances ranging from 1.86–2.38 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–30°. There are a spread of Nb–O bond distances ranging from 1.86–2.31 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.52 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a water-like geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Ti5Mn3O24 by Materials Project

BaSr7Ti5Mn3O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.84 Å. There are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.83 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (1.98 Å) Ti–O bond length. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ti4+, and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta7NbO24 by Materials Project

K5Na3Ta7NbO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) K–O bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. All Na–O bond lengths are 2.83 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Na–O bond lengths. There are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ta–O bond lengths. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.99–2.01 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Ta5+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca3Mn4(FeO6)4 by Materials Project

Sr5Ca3Mn4(FeO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.76 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.73 Å. There are three inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the third Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–1.93 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn5+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn5+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn5+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn5+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn5+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmTi3V5O24 by Materials Project

SmLa7Ti3V5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.71–2.83 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.84 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.84 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.85 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.83 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.82 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.92–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–1.98 Å. There are four inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.01 Å) and two longer (2.03 Å) V–O bond lengths. In the second V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. In the third V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.01 Å) and four longer (2.02 Å) V–O bond lengths. In the fourth V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.94–1.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one V+2.40+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ti4+, and one V+2.40+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ti4+, and one V+2.40+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ti4+, and one V+2.40+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one V+2.40+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one V+2.40+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca3Mn7FeO24 by Materials Project

Sr5Ca3Mn7FeO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.74 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are eleven shorter (2.69 Å) and one longer (2.71 Å) Ca–O bond lengths. There are five inequivalent Mn+4.14+ sites. In the first Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. In the second Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.88–1.94 Å. In the third Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. In the fourth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the fifth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.14+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.14+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.14+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+4.14+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+4.14+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.14+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmCo5(CuO8)3 by Materials Project

SmLa7Co5(CuO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.68–2.70 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.73 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.75 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.75 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.73 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.73 Å. There are four inequivalent Co+3.60+ sites. In the first Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.90 Å) and four longer (1.92 Å) Co–O bond length. In the second Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the third Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Co–O bond lengths are 1.91 Å. In the fourth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.91–1.97 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.60+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.60+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.60+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.60+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.60+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.60+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.60+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.60+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.60+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Co7CuO24 by Materials Project

Sm3La5Co7CuO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.72 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.71 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.76 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.75 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.76 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.74 Å. There are five inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the second Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the third Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.86–1.96 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. In the fifth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.14+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.14+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Co+3.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Co+3.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Co+3.14+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.14+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Co+3.14+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.14+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaTi3Mn5O24 by Materials Project

Sr7CaTi3Mn5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.77 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.93 Å) and one longer (1.94 Å) Mn–O bond length. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaMn3Fe5O24 by Materials Project

Sr7CaMn3Fe5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are seven shorter (2.76 Å) and five longer (2.77 Å) Sr–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.73–2.75 Å. There are two inequivalent Mn+5.67+ sites. In the first Mn+5.67+ site, Mn+5.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the second Mn+5.67+ site, Mn+5.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+5.67+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+5.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+5.67+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+5.67+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+5.67+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+5.67+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+5.67+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta4Nb4O24 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca3TiMn7O24 by Materials Project

Sr5Ca3TiMn7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.77 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.77 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.75 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.73 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–1.98 Å. There are five inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.93 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Ti4+, and one Mn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Cr7FeO24 by Materials Project

Sm3La5Cr7FeO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.76–2.78 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are eleven shorter (2.76 Å) and one longer (2.77 Å) Sm–O bond lengths. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.96 Å) and one longer (1.97 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.96 Å) and one longer (1.97 Å) Cr–O bond length. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cr–O bond lengths are 1.96 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (1.97 Å) Fe–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. The O–Cr bond length is 1.97 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Cr3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Cr3+ atoms. The O–Cr bond length is 1.96 Å. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Cr3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Cr3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ca4Mn7FeO24 by Materials Project

Sr4Ca4Mn7FeO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.76 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are five shorter (2.75 Å) and seven longer (2.76 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are eight shorter (2.72 Å) and four longer (2.75 Å) Sr–O bond lengths. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.73 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. All Ca–O bond lengths are 2.70 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are four shorter (2.70 Å) and eight longer (2.73 Å) Ca–O bond lengths. There are five inequivalent Mn+4.14+ sites. In the first Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. In the second Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.88–1.93 Å. In the third Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.92 Å) and three longer (1.93 Å) Mn–O bond length. In the fourth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.92 Å) and one longer (1.94 Å) Mn–O bond length. In the fifth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.92 Å) and five longer (1.93 Å) Mn–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.14+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.14+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.14+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+4.14+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.14+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Sm4Co7AgO24 by Materials Project

Sm4La4Co7AgO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.66–2.74 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.74 Å. In the third Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.66–2.70 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.77 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.77 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.77 Å. There are five inequivalent Co+3.29+ sites. In the first Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the second Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 1.92–1.95 Å. In the third Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.82–1.93 Å. In the fourth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–1.93 Å. In the fifth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.90 Å) and five longer (1.91 Å) Co–O bond length. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.00 Å) and four longer (2.02 Å) Ag–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.29+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.29+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.29+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Co+3.29+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Co+3.29+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Co+3.29+, and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.29+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.29+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.29+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Co+3.29+, and one Ag1+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.29+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Co+3.29+, and one Ag1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.29+ atoms.

36 MATERIALS SCIENCE↗