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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr4NdMn5O15 by Materials Project

Sr4NdMn5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent NdO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.82 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with two equivalent NdO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.65–2.74 Å. There are three 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, faces with two equivalent NdO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Mn–O bond lengths are 1.94 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, a faceface with one NdO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 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, faces with two equivalent NdO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are six 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 three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3NdMn2O8 by Materials Project

Sr3NdMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.79 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+3.50+ atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr3NdMn2 octahedra, edges with six OSr4NdMn octahedra, and faces with four equivalent OSr3NdMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to four Sr2+, one Nd3+, and one Mn+3.50+ atom to form distorted OSr4NdMn octahedra that share corners with sixteen OSr3NdMn2 octahedra, edges with six OSr5Mn octahedra, and faces with four equivalent OSr3NdMn2 octahedra. The corner-sharing octahedra tilt angles range from 13–54°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent Nd3+, and one Mn+3.50+ atom. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Mn+3.50+ atom to form distorted OSr3Nd2Mn octahedra that share corners with seventeen OSr3NdMn2 octahedra, edges with four OSr5Mn octahedra, and faces with four equivalent OSr3NdMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O2- site, O2- is bonded to three Sr2+, one Nd3+, and two Mn+3.50+ atoms to form distorted OSr3NdMn2 octahedra that share corners with eleven OSr5Mn octahedra, edges with two equivalent OSr3NdMn2 octahedra, and faces with seven OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2NdMn2O7 by Materials Project

NdSr2Mn2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.78 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.77 Å) Nd–O bond lengths. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is one shorter (1.94 Å) and five longer (1.96 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Mn+3.50+ atom to form a mixture of distorted corner and edge-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 9°. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNdMnO4 by Materials Project

SrNdMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.76 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.75 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Mn3+ atom to form distorted OSrNd4Mn octahedra that share corners with seventeen OSr2Nd2Mn2 octahedra, edges with eight OSrNd4Mn octahedra, and faces with four equivalent OSr2Nd2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Mn3+ atom to form distorted OSr4NdMn octahedra that share corners with seventeen OSr2Nd2Mn2 octahedra, edges with eight OSrNd4Mn octahedra, and faces with four equivalent OSr2Nd2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Nd2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 8–53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNdMn2O5 by Materials Project

SrNdMn2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.14 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.82 Å. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mn–O bond distances ranging from 2.01–2.19 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mn–O bond distances ranging from 2.06–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two Mn+2.50+ atoms to form ONd2Mn2 tetrahedra that share corners with four equivalent OSr2Nd2Mn2 octahedra and corners with two equivalent OSr2Mn2 tetrahedra. The corner-sharing octahedra tilt angles range from 32–67°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two Mn+2.50+ atoms to form OSr2Mn2 tetrahedra that share corners with four equivalent OSr2Nd2Mn2 octahedra and corners with two equivalent ONd2Mn2 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, and two Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+2.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+2.50+ atoms to form distorted OSr2Nd2Mn2 octahedra that share corners with two equivalent OSr2Nd2Mn2 octahedra, corners with four ONd2Mn2 tetrahedra, and edges with two equivalent OSr2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2NdMn3O9 by Materials Project

Sr2NdMn3O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.07 Å. Nd3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.74 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one Nd3+, and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Nd3+, and two equivalent Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+, one Nd3+, and two Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and two Mn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNd2Mn3O9 by Materials Project

SrNd2Mn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.12 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 2.39–2.71 Å. In the second 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 2.41–2.80 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are four shorter (1.99 Å) and two longer (2.01 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Nd3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Nd3+, and two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Nd3+, and two equivalent Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Nd3+, and two equivalent Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Nd3+, and two equivalent Mn+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2NdMn2O7 by Materials Project

NdSr2Mn2O7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two 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 SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.80 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.78 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four equivalent Nd3+, and one Mn+3.50+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Mn+3.50+ atom to form distorted OSr4NdMn octahedra that share corners with twelve OSr4NdMn octahedra, edges with four equivalent OSr4NdMn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Mn+3.50+ atoms to form distorted OSr4Mn2 octahedra that share corners with six OSr4NdMn octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with six OSr4NdMn octahedra. The corner-sharing octahedra tilt angles range from 2–52°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗