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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd2SeO2 by Materials Project

Nd2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Nd–Se bond lengths are 3.09 Å. There are one shorter (2.38 Å) and three longer (2.40 Å) Nd–O bond lengths. Se2- is bonded to six equivalent Nd3+ atoms to form distorted SeNd6 octahedra that share corners with twelve equivalent ONd4 tetrahedra, edges with six equivalent SeNd6 octahedra, and edges with six equivalent ONd4 tetrahedra. O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with six equivalent SeNd6 octahedra, corners with six equivalent ONd4 tetrahedra, edges with three equivalent SeNd6 octahedra, and edges with three equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Se3O4 by Materials Project

Nd4Se3O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 4-coordinate geometry to two equivalent Se and four O2- atoms. Both Nd–Se bond lengths are 3.18 Å. There are three shorter (2.37 Å) and one longer (2.40 Å) Nd–O bond lengths. In the second Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to two equivalent Se and four O2- atoms. Both Nd–Se bond lengths are 3.17 Å. There are two shorter (2.31 Å) and two longer (2.36 Å) Nd–O bond lengths. In the third Nd2+ site, Nd2+ is bonded in a 4-coordinate geometry to four equivalent Se and four O2- atoms. All Nd–Se bond lengths are 3.18 Å. There are two shorter (2.36 Å) and two longer (2.39 Å) Nd–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to four Nd2+ and two Se atoms. There are one shorter (2.53 Å) and one longer (3.04 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a 2-coordinate geometry to two equivalent Nd2+ and two equivalent Se atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd2+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd2+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd2+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSeO by Materials Project

NdSeO crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four equivalent Se1- and four equivalent O2- atoms. All Nd–Se bond lengths are 3.23 Å. There are two shorter (2.38 Å) and two longer (2.42 Å) Nd–O bond lengths. Se1- is bonded in a 5-coordinate geometry to four equivalent Nd3+, five equivalent Se1-, and two equivalent O2- atoms. There are one shorter (2.44 Å) and four longer (3.26 Å) Se–Se bond lengths. Both Se–O bond lengths are 3.49 Å. O2- is bonded to four equivalent Nd3+ and two equivalent Se1- atoms to form a mixture of distorted corner and edge-sharing ONd4Se2 tetrahedra.

36 MATERIALS SCIENCE↗