Materials Data on Ni3(PO4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1300933· OSTI ID:1300933

Ni3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 square pyramids that share corners with three equivalent PO4 tetrahedra, corners with three equivalent NiO5 trigonal bipyramids, an edgeedge with one NiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.21 Å. In the second Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with three equivalent NiO5 square pyramids, corners with five PO4 tetrahedra, and a cornercorner with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.93–2.29 Å. In the third Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, and edges with two equivalent NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.97–2.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO5 square pyramids and corners with four NiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NiO5 trigonal bipyramids and an edgeedge with one NiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ 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: 1300933
• Report Number(s): mp-771911
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-O-P
Ni3(PO4)2
crystal structure