Materials Data on Nd4FeCo3(AsO)4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1662713· OSTI ID:1662713

Nd4FeCo3(AsO)4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are two shorter (3.30 Å) and two longer (3.44 Å) Nd–As bond lengths. There are one shorter (2.32 Å) and three longer (2.33 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Nd–As bond lengths are 3.37 Å. There are two shorter (2.33 Å) and two longer (2.34 Å) Nd–O bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Nd–As bond lengths are 3.31 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Nd–O bond lengths. Fe2+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with two equivalent FeAs4 tetrahedra, corners with two equivalent CoAs4 tetrahedra, and edges with four equivalent CoAs4 tetrahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Fe–As bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with two equivalent FeAs4 tetrahedra, corners with two equivalent CoAs4 tetrahedra, and edges with four equivalent CoAs4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.46 Å) Co–As bond lengths. In the second Co2+ site, Co2+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with four equivalent CoAs4 tetrahedra, edges with two equivalent FeAs4 tetrahedra, and edges with two equivalent CoAs4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.51 Å) Co–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Nd3+, one Fe2+, and three Co2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Nd3+, two equivalent Fe2+, and two equivalent Co2+ atoms. In the third As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four Co2+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.

• 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: 1662713
• Report Number(s): mp-1220228
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Co-Fe-Nd-O
Nd4FeCo3(AsO)4
crystal structure