U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KZrPCO7 by Materials Project
Abstract
KZrCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.42 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.35 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zr4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, onemore »
- Publication Date:
- Other Number(s):
- mp-757002
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-K-O-P-Zr; crystal structure; KZrPCO7
- OSTI Identifier:
- 1290684
- DOI:
- https://doi.org/10.17188/1290684
Citation Formats
Materials Data on KZrPCO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290684.
Materials Data on KZrPCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1290684
2020.
"Materials Data on KZrPCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1290684. https://www.osti.gov/servlets/purl/1290684. Pub date:Wed Apr 29 20:00:00 EDT 2020
@article{osti_1290684,
title = {Materials Data on KZrPCO7 by Materials Project},
abstractNote = {KZrCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.42 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.35 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zr4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Zr4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom.},
doi = {10.17188/1290684},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}