Title: Materials Data on NbNi11(BO5)4 by Materials Project

Abstract

NbNi11(BO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Nb–O bond distances ranging from 1.92–2.23 Å. There are seven inequivalent Ni+2.09+ sites. In the first Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with two equivalent NiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Ni–O bond distances ranging from 2.05–2.13 Å. In the third Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with twomore » NiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ni–O bond distances ranging from 1.99–2.15 Å. In the fourth Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Ni–O bond distances ranging from 2.05–2.12 Å. In the fifth Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.09 Å) and four longer (2.10 Å) Ni–O bond lengths. In the sixth Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ni–O bond distances ranging from 2.02–2.15 Å. In the seventh Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.05–2.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. 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 1.37–1.42 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.09+ and one B3+ atom. In the second O2- site, O2- is bonded to one Nb5+ and three Ni+2.09+ atoms to form distorted ONbNi3 trigonal pyramids that share a cornercorner with one ONi5 square pyramid and corners with three equivalent ONbNi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.09+ and one B3+ atom. In the fourth O2- site, O2- is bonded to five Ni+2.09+ atoms to form a mixture of edge and corner-sharing ONi5 square pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Nb5+ and three Ni+2.09+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.09+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.09+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Nb5+, two Ni+2.09+, and one B3+ atom. In the ninth O2- site, O2- is bonded to five Ni+2.09+ atoms to form ONi5 square pyramids that share corners with four ONi5 square pyramids, a cornercorner with one ONbNi3 trigonal pyramid, and edges with four ONi5 square pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.09+ and one B3+ atom.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-1211101

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; NbNi11(BO5)4; B-Nb-Ni-O

OSTI Identifier:

1662311

DOI:

https://doi.org/10.17188/1662311