U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaNi2(PO5)2 by Materials Project
Abstract
CaNi2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.49 Å) and six longer (2.50 Å) Ca–O bond lengths. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ni–O bond distances ranging from 2.00–2.21 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. All P–O bond lengths are 1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ni4+ and one O2- atom. The O–O bond length is 1.28 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one P5+ atom. In the fourth O2- site, O2- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-9149
- 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; CaNi2(PO5)2; Ca-Ni-O-P
- OSTI Identifier:
- 1323427
- DOI:
- https://doi.org/10.17188/1323427
Citation Formats
The Materials Project. Materials Data on CaNi2(PO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1323427.
The Materials Project. Materials Data on CaNi2(PO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1323427
The Materials Project. 2020.
"Materials Data on CaNi2(PO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1323427. https://www.osti.gov/servlets/purl/1323427. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1323427,
title = {Materials Data on CaNi2(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaNi2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.49 Å) and six longer (2.50 Å) Ca–O bond lengths. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ni–O bond distances ranging from 2.00–2.21 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. All P–O bond lengths are 1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ni4+ and one O2- atom. The O–O bond length is 1.28 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one P5+ atom.},
doi = {10.17188/1323427},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}