U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb(NiP4)4 by Materials Project
Abstract
Nb(NiP4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb2+ is bonded in a 8-coordinate geometry to eight P+0.50- atoms. There are a spread of Nb–P bond distances ranging from 2.53–2.59 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with six NiP6 octahedra, corners with ten PNbNiP2 tetrahedra, and an edgeedge with one NiP6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Ni–P bond distances ranging from 2.23–2.39 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with four equivalent NiP6 octahedra and corners with nine PNbNiP2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Ni–P bond distances ranging from 2.27–2.33 Å. There are eight inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to one Nb2+, one Ni+1.50+, and two P+0.50- atoms to form distorted PNbNiP2 tetrahedra that share corners with three NiP6 octahedra, corners with nine PNbNiP2 tetrahedra, and an edgeedge with one PNbNiP2 tetrahedra. The corner-sharing octahedra tilt angles range frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-30541
- 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; Nb(NiP4)4; Nb-Ni-P
- OSTI Identifier:
- 1204939
- DOI:
- https://doi.org/10.17188/1204939
Citation Formats
The Materials Project. Materials Data on Nb(NiP4)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204939.
The Materials Project. Materials Data on Nb(NiP4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1204939
The Materials Project. 2020.
"Materials Data on Nb(NiP4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1204939. https://www.osti.gov/servlets/purl/1204939. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1204939,
title = {Materials Data on Nb(NiP4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb(NiP4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb2+ is bonded in a 8-coordinate geometry to eight P+0.50- atoms. There are a spread of Nb–P bond distances ranging from 2.53–2.59 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with six NiP6 octahedra, corners with ten PNbNiP2 tetrahedra, and an edgeedge with one NiP6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Ni–P bond distances ranging from 2.23–2.39 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with four equivalent NiP6 octahedra and corners with nine PNbNiP2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Ni–P bond distances ranging from 2.27–2.33 Å. There are eight inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to one Nb2+, one Ni+1.50+, and two P+0.50- atoms to form distorted PNbNiP2 tetrahedra that share corners with three NiP6 octahedra, corners with nine PNbNiP2 tetrahedra, and an edgeedge with one PNbNiP2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–74°. There are one shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to two Ni+1.50+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share a cornercorner with one NiP6 octahedra and corners with eleven PNbNiP2 tetrahedra. The corner-sharing octahedral tilt angles are 71°. The P–P bond length is 2.25 Å. In the third P+0.50- site, P+0.50- is bonded to three Ni+1.50+ and one P+0.50- atom to form distorted PNi3P tetrahedra that share corners with two equivalent NiP6 octahedra, corners with thirteen PNbNiP2 tetrahedra, and an edgeedge with one PNi3P tetrahedra. The corner-sharing octahedra tilt angles range from 73–76°. The P–P bond length is 2.21 Å. In the fourth P+0.50- site, P+0.50- is bonded to two equivalent Ni+1.50+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra and corners with twelve PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–83°. The P–P bond length is 2.25 Å. In the fifth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one Nb2+, one Ni+1.50+, and two P+0.50- atoms. The P–P bond length is 2.25 Å. In the sixth P+0.50- site, P+0.50- is bonded to one Nb2+ and three P+0.50- atoms to form distorted PNbP3 tetrahedra that share corners with six NiP6 octahedra and corners with eight PNbNiP2 tetrahedra. The corner-sharing octahedra tilt angles range from 58–76°. The P–P bond length is 2.25 Å. In the seventh P+0.50- site, P+0.50- is bonded to two Ni+1.50+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share a cornercorner with one NiP6 octahedra and corners with eleven PNbNiP2 tetrahedra. The corner-sharing octahedral tilt angles are 71°. The P–P bond length is 2.24 Å. In the eighth P+0.50- site, P+0.50- is bonded to one Nb2+, one Ni+1.50+, and two P+0.50- atoms to form distorted PNbNiP2 tetrahedra that share corners with three NiP6 octahedra, corners with nine PNbNiP2 tetrahedra, and an edgeedge with one PNbNiP2 tetrahedra. The corner-sharing octahedra tilt angles range from 66–75°.},
doi = {10.17188/1204939},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}