Materials Data on TiNi5(BO5)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1747197· OSTI ID:1747197

Ni5TiB2O10 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–60°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. There are five inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Ni–O bond distances ranging from 1.90–2.22 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ni–O bond distances ranging from 1.97–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Ni–O bond distances ranging from 1.94–2.20 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent NiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ni–O bond distances ranging from 1.99–2.21 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Ni–O bond distances ranging from 1.99–2.13 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 are a spread of B–O bond distances ranging from 1.38–1.40 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 1.36–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+, two equivalent Ni2+, and one B3+ atom. In the fifth O2- site, O2- is bonded to five Ni2+ atoms to form ONi5 square pyramids that share corners with two equivalent OTi2Ni3 square pyramids, corners with three ONi4 tetrahedra, edges with three ONi5 square pyramids, and an edgeedge with one ONi4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ti4+ and three Ni2+ atoms to form OTi2Ni3 square pyramids that share corners with two equivalent ONi5 square pyramids, corners with three ONi4 tetrahedra, edges with three ONi5 square pyramids, and an edgeedge with one OTi2Ni2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, two equivalent Ni2+, and one B3+ atom. In the ninth O2- site, O2- is bonded to four Ni2+ atoms to form distorted ONi4 tetrahedra that share corners with three ONi5 square pyramids, corners with three ONi4 tetrahedra, and an edgeedge with one ONi5 square pyramid. In the tenth O2- site, O2- is bonded to two equivalent Ti4+ and two Ni2+ atoms to form distorted OTi2Ni2 tetrahedra that share corners with three ONi5 square pyramids, corners with three ONi4 tetrahedra, and an edgeedge with one OTi2Ni3 square pyramid.

• 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: 1747197
• Report Number(s): mp-1217013
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Ni-O-Ti
TiNi5(BO5)2
crystal structure