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DOE OSTI2020

Materials Data on Sr3CaNdMn5O15 by Materials Project

Sr3CaNdMn5O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.03 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–2.97 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–2.98 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.07 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.91 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.72 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.64 Å. There are ten inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the fourth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the fifth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the sixth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the seventh Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the eighth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the ninth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the tenth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted octahedral geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.80+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.80+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr3CaNdMn5O15 by Materials Project

Sr3CaNdMn5O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.10 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.12 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 and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–2.99 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.08 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.04 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.09 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.66 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.64 Å. There are ten inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–25°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the fourth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fifth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. In the sixth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the seventh Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the eighth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the ninth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the tenth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.80+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.80+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Mn+3.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted octahedral geometry to four Sr2+ and two Mn+3.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms.

36 MATERIALS SCIENCE↗