U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb2Co3(PO7)4 by Materials Project
Abstract
Nb2Co3(PO7)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Nb–O bond distances ranging from 1.83–2.12 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Co–O bond distances ranging from 1.75–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.73–1.94 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There is two shorter (1.54 Å) and two longermore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1199515
- 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; Nb2Co3(PO7)4; Co-Nb-O-P
- OSTI Identifier:
- 1739337
- DOI:
- https://doi.org/10.17188/1739337
Citation Formats
The Materials Project. Materials Data on Nb2Co3(PO7)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1739337.
The Materials Project. Materials Data on Nb2Co3(PO7)4 by Materials Project. United States. doi:https://doi.org/10.17188/1739337
The Materials Project. 2020.
"Materials Data on Nb2Co3(PO7)4 by Materials Project". United States. doi:https://doi.org/10.17188/1739337. https://www.osti.gov/servlets/purl/1739337. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1739337,
title = {Materials Data on Nb2Co3(PO7)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2Co3(PO7)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Nb–O bond distances ranging from 1.83–2.12 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Co–O bond distances ranging from 1.75–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.73–1.94 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–52°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Co and one P atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Co atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Nb and one Co atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one Co atom. In the twelfth O site, O is bonded in a single-bond geometry to one Co atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the fourteenth O site, O is bonded in a linear geometry to one Nb and one P atom.},
doi = {10.17188/1739337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}