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DOE OSTI2020

Materials Data on Sr3Nd4O9 by Materials Project

Sr3Nd4O9 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 five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with two equivalent NdO5 trigonal bipyramids and an edgeedge with one NdO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.35–2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.93 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–3.12 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.99 Å. There are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share an edgeedge with one NdO6 octahedra and an edgeedge with one SrO5 trigonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.34–2.81 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.84 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.90 Å. In the fourth Nd3+ site, Nd3+ is bonded to five O2- atoms to form NdO5 trigonal bipyramids that share corners with two equivalent SrO5 trigonal bipyramids and an edgeedge with one NdO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.28–2.62 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.54 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.25–2.81 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.57 Å. In the eighth Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share an edgeedge with one NdO6 octahedra and an edgeedge with one NdO5 trigonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.33–2.46 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form distorted OSrNd3 trigonal pyramids that share a cornercorner with one OSr3Nd2 square pyramid and a faceface with one OSr2Nd3 square pyramid. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Nd3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Nd3+ atoms. In the fourth O2- site, O2- is bonded to three Sr2+ and two Nd3+ atoms to form distorted OSr3Nd2 square pyramids that share corners with two equivalent OSr3Nd2 square pyramids, corners with three OSrNd3 trigonal pyramids, and an edgeedge with one OSr2Nd3 square pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Nd3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Nd3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and three Nd3+ atoms. In the ninth O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form corner-sharing OSrNd3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Nd3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Nd3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Nd3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Nd3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+ and three Nd3+ atoms. In the fifteenth O2- site, O2- is bonded to three Sr2+ and two Nd3+ atoms to form distorted OSr3Nd2 square pyramids that share corners with two equivalent OSr3Nd2 square pyramids and an edgeedge with one OSr2Nd3 square pyramid. In the sixteenth O2- site, O2- is bonded to two Sr2+ and three Nd3+ atoms to form distorted OSr2Nd3 square pyramids that share edges with two OSr3Nd2 square pyramids and a faceface with one OSrNd3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Nd3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNd2O4 by Materials Project

SrNd2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent O2- atoms to form SrO4 tetrahedra that share corners with twelve equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Sr–O bond lengths are 2.46 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent SrO4 tetrahedra and edges with six equivalent NdO6 octahedra. All Nd–O bond lengths are 2.41 Å. O2- is bonded to one Sr2+ and three equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing OSrNd3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNd2O4 by Materials Project

SrNd2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.03 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Nd–O bond distances ranging from 2.29–2.50 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Nd–O bond distances ranging from 2.34–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Nd3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Nd3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Nd3+ atoms to form a mixture of corner and edge-sharing OSr2Nd3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNdO3 by Materials Project

SrNdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent NdO6 octahedra. All Sr–O bond lengths are 3.18 Å. Nd is bonded to six equivalent O atoms to form NdO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.25 Å. O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Nd4O9 by Materials Project

Sr3Nd4O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.62 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.80 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with three equivalent NdO7 pentagonal bipyramids, a cornercorner with one NdO6 pentagonal pyramid, an edgeedge with one NdO7 pentagonal bipyramid, and edges with four NdO6 pentagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 pentagonal pyramids that share a cornercorner with one NdO6 pentagonal pyramid, edges with two equivalent SrO7 pentagonal bipyramids, edges with two equivalent NdO7 pentagonal bipyramids, and edges with two equivalent NdO6 pentagonal pyramids. There are a spread of Nd–O bond distances ranging from 2.32–2.50 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 pentagonal pyramids that share a cornercorner with one SrO7 pentagonal bipyramid, corners with two equivalent NdO7 pentagonal bipyramids, a cornercorner with one NdO6 pentagonal pyramid, an edgeedge with one NdO7 pentagonal bipyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent NdO6 pentagonal pyramids. There are a spread of Nd–O bond distances ranging from 2.32–2.57 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.66 Å. In the fourth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with three equivalent SrO7 pentagonal bipyramids, corners with two equivalent NdO6 pentagonal pyramids, an edgeedge with one SrO7 pentagonal bipyramid, and edges with three NdO6 pentagonal pyramids. There are a spread of Nd–O bond distances ranging from 2.35–2.81 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and two Nd3+ atoms to form distorted OSr2Nd2 trigonal pyramids that share corners with two OSr2Nd4 octahedra, corners with six OSr2Nd3 trigonal bipyramids, edges with two OSr2Nd4 octahedra, and edges with three OSr2Nd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. In the second O2- site, O2- is bonded to two Sr2+ and three Nd3+ atoms to form distorted OSr2Nd3 trigonal bipyramids that share corners with four OSr2Nd4 octahedra, corners with five OSr3Nd2 trigonal bipyramids, a cornercorner with one OSr2Nd2 trigonal pyramid, edges with two OSr2Nd4 octahedra, edges with three OSr3Nd2 trigonal bipyramids, and an edgeedge with one OSr2Nd2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 38–71°. In the third O2- site, O2- is bonded to three Sr2+ and two Nd3+ atoms to form distorted OSr3Nd2 trigonal bipyramids that share corners with four OSr2Nd4 octahedra, corners with four OSr2Nd3 trigonal bipyramids, corners with two equivalent OSr2Nd2 trigonal pyramids, edges with two OSr2Nd4 octahedra, edges with three OSr2Nd3 trigonal bipyramids, and an edgeedge with one OSr2Nd2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–62°. In the fourth O2- site, O2- is bonded to one Sr2+ and four Nd3+ atoms to form distorted OSrNd4 trigonal bipyramids that share corners with four OSr2Nd4 octahedra, corners with four OSr2Nd3 trigonal bipyramids, corners with two equivalent OSr2Nd2 trigonal pyramids, an edgeedge with one OSr3Nd3 octahedra, edges with three OSr2Nd3 trigonal bipyramids, and a faceface with one OSr2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 28–53°. In the fifth O2- site, O2- is bonded to two Sr2+ and four Nd3+ atoms to form OSr2Nd4 octahedra that share corners with two equivalent OSr3Nd3 octahedra, corners with eight OSr2Nd3 trigonal bipyramids, a cornercorner with one OSr2Nd2 trigonal pyramid, edges with three OSr2Nd3 trigonal bipyramids, an edgeedge with one OSr2Nd2 trigonal pyramid, a faceface with one OSr3Nd3 octahedra, and a faceface with one OSrNd4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–34°. In the sixth O2- site, O2- is bonded to two Sr2+ and three Nd3+ atoms to form distorted OSr2Nd3 trigonal bipyramids that share corners with four OSr2Nd4 octahedra, corners with three OSr2Nd3 trigonal bipyramids, a cornercorner with one OSr2Nd2 trigonal pyramid, edges with two OSr2Nd4 octahedra, edges with three OSr2Nd3 trigonal bipyramids, and an edgeedge with one OSr2Nd2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 37–67°. In the seventh O2- site, O2- is bonded to three Sr2+ and three Nd3+ atoms to form OSr3Nd3 octahedra that share corners with two equivalent OSr2Nd4 octahedra, corners with eight OSr2Nd3 trigonal bipyramids, a cornercorner with one OSr2Nd2 trigonal pyramid, edges with four OSr2Nd3 trigonal bipyramids, an edgeedge with one OSr2Nd2 trigonal pyramid, and a faceface with one OSr2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Nd3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Nd3+ atoms.

36 MATERIALS SCIENCE↗