Results for “SrNd3” | Engineering Papers

DOE OSTI2020

Materials Data on SrNd3 by Materials Project

SrNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Nd atoms to form SrNd12 cuboctahedra that share corners with six equivalent SrNd12 cuboctahedra, corners with twelve NdSr4Nd8 cuboctahedra, edges with eighteen NdSr4Nd8 cuboctahedra, faces with eight equivalent SrNd12 cuboctahedra, and faces with twelve NdSr4Nd8 cuboctahedra. There are six shorter (3.81 Å) and six longer (3.83 Å) Sr–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Sr and eight Nd atoms to form distorted NdSr4Nd8 cuboctahedra that share corners with four equivalent SrNd12 cuboctahedra, corners with fourteen equivalent NdSr4Nd8 cuboctahedra, edges with six equivalent SrNd12 cuboctahedra, edges with twelve NdSr4Nd8 cuboctahedra, faces with four equivalent SrNd12 cuboctahedra, and faces with sixteen NdSr4Nd8 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.68–3.99 Å. In the second Nd site, Nd is bonded to four equivalent Sr and eight equivalent Nd atoms to form distorted NdSr4Nd8 cuboctahedra that share corners with four equivalent SrNd12 cuboctahedra, corners with fourteen NdSr4Nd8 cuboctahedra, edges with six equivalent SrNd12 cuboctahedra, edges with twelve equivalent NdSr4Nd8 cuboctahedra, faces with four equivalent SrNd12 cuboctahedra, and faces with sixteen NdSr4Nd8 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrNd3(NiO4)2 by Materials Project

SrNd3(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 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 2.42–2.73 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.74 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.73 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.75 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ni–O bond distances ranging from 1.95–2.18 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ni–O bond distances ranging from 1.87–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Sr2+, four Nd3+, and one Ni+2.50+ atom to form distorted OSrNd4Ni octahedra that share corners with seventeen OSrNd3Ni2 octahedra, edges with four OSr2Nd3Ni octahedra, and faces with four equivalent OSrNd3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Ni+2.50+ atom to form distorted OSr2Nd3Ni octahedra that share corners with seventeen OSrNd3Ni2 octahedra, edges with six OSrNd4Ni octahedra, and faces with four equivalent OSrNd3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Ni+2.50+ atom to form distorted OSr2Nd3Ni octahedra that share corners with sixteen OSrNd3Ni2 octahedra, edges with six OSrNd4Ni octahedra, and faces with four equivalent OSrNd3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to one Sr2+, three Nd3+, and two Ni+2.50+ atoms to form distorted OSrNd3Ni2 octahedra that share corners with eleven OSrNd4Ni octahedra, edges with two equivalent OSrNd3Ni2 octahedra, and faces with seven OSrNd4Ni octahedra. The corner-sharing octahedra tilt angles range from 5–54°.

36 MATERIALS SCIENCE↗