Materials Data on Nd3(SeO)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1699588· OSTI ID:1699588

Nd3(SeO)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Nd+2.67+ sites. In the first Nd+2.67+ site, Nd+2.67+ is bonded in a 4-coordinate geometry to three Se2- and four O2- atoms. There are two shorter (3.07 Å) and one longer (3.40 Å) Nd–Se bond lengths. There are one shorter (2.34 Å) and three longer (2.38 Å) Nd–O bond lengths. In the second Nd+2.67+ site, Nd+2.67+ is bonded in a 3-coordinate geometry to three Se2- and three equivalent O2- atoms. There are one shorter (3.10 Å) and two longer (3.16 Å) Nd–Se bond lengths. There are one shorter (2.34 Å) and two longer (2.37 Å) Nd–O bond lengths. In the third Nd+2.67+ site, Nd+2.67+ is bonded to four equivalent Se2- and two equivalent O2- atoms to form distorted edge-sharing NdSe4O2 octahedra. All Nd–Se bond lengths are 2.96 Å. Both Nd–O bond lengths are 2.34 Å. In the fourth Nd+2.67+ site, Nd+2.67+ is bonded to five Se2- and one O2- atom to form distorted edge-sharing NdSe5O octahedra. There are a spread of Nd–Se bond distances ranging from 2.97–3.06 Å. The Nd–O bond length is 2.42 Å. In the fifth Nd+2.67+ site, Nd+2.67+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.04 Å) and two longer (3.12 Å) Nd–Se bond lengths. There are one shorter (2.36 Å) and two longer (2.40 Å) Nd–O bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Nd+2.67+ atoms to form distorted SeNd6 octahedra that share corners with two equivalent SeNd5 square pyramids, corners with six ONd4 tetrahedra, edges with two equivalent SeNd6 octahedra, edges with three equivalent SeNd5 square pyramids, and edges with five ONd4 tetrahedra. In the second Se2- site, Se2- is bonded to five Nd+2.67+ atoms to form distorted SeNd5 square pyramids that share corners with two equivalent SeNd6 octahedra, corners with seven ONd4 tetrahedra, edges with three equivalent SeNd6 octahedra, edges with four equivalent SeNd5 square pyramids, and an edgeedge with one ONd4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nd+2.67+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd+2.67+ atoms to form ONd4 tetrahedra that share corners with three equivalent SeNd6 octahedra, corners with two equivalent SeNd5 square pyramids, corners with five ONd4 tetrahedra, an edgeedge with one SeNd6 octahedra, and edges with two equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. In the second O2- site, O2- is bonded to four Nd+2.67+ atoms to form ONd4 tetrahedra that share a cornercorner with one SeNd6 octahedra, corners with three equivalent SeNd5 square pyramids, corners with two equivalent ONd4 tetrahedra, edges with two equivalent SeNd6 octahedra, and edges with two equivalent ONd4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the third O2- site, O2- is bonded to four Nd+2.67+ atoms to form ONd4 tetrahedra that share corners with two equivalent SeNd6 octahedra, corners with two equivalent SeNd5 square pyramids, corners with four ONd4 tetrahedra, edges with two equivalent SeNd6 octahedra, an edgeedge with one SeNd5 square pyramid, and edges with three ONd4 tetrahedra. The corner-sharing octahedral tilt angles are 48°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1699588
• Report Number(s): mp-1209851
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nd-O-Se
Nd3(SeO)2
crystal structure