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Title: Materials Data on K2CdP2O7 by Materials Project

Abstract

K2CdP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.42 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.32–2.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four equivalent K1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to threemore » equivalent K1+, one Cd2+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554382
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K2CdP2O7; Cd-K-O-P
OSTI Identifier:
1267877
DOI:
10.17188/1267877

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2CdP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267877.
Persson, Kristin, & Project, Materials. Materials Data on K2CdP2O7 by Materials Project. United States. doi:10.17188/1267877.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2CdP2O7 by Materials Project". United States. doi:10.17188/1267877. https://www.osti.gov/servlets/purl/1267877. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1267877,
title = {Materials Data on K2CdP2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2CdP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.42 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.32–2.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four equivalent K1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cd2+, and one P5+ atom.},
doi = {10.17188/1267877},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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