Materials Data on NdNi(BO2)5 by Materials Project

Dataset · Fri Apr 24 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1194667· OSTI ID:1194667

NdNi(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.90 Å. Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.39 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, two equivalent Ni2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Ni2+, and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Ni2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one B3+ atom.

• 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: 1194667
• Report Number(s): mp-19520
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Nd-Ni-O
NdNi(BO2)5
crystal structure