DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K3Ca(PO4)2 by Materials Project

Abstract

K3Ca(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted q6 geometry to ten O atoms. There are a spread of K–O bond distances ranging from 3.02–3.21 Å. In the second K site, K is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.63–3.12 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are four shorter (2.32 Å) and two longer (2.38 Å) Ca–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three K and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three K, one Ca, and one P atom. In the third O site,more » O is bonded in a 2-coordinate geometry to four K, one Ca, and one P atom.« less

Publication Date:
Other Number(s):
mp-1104232
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; K3Ca(PO4)2; Ca-K-O-P
OSTI Identifier:
1724997
DOI:
https://doi.org/10.17188/1724997

Citation Formats

The Materials Project. Materials Data on K3Ca(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724997.
The Materials Project. Materials Data on K3Ca(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1724997
The Materials Project. 2020. "Materials Data on K3Ca(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1724997. https://www.osti.gov/servlets/purl/1724997. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1724997,
title = {Materials Data on K3Ca(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Ca(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted q6 geometry to ten O atoms. There are a spread of K–O bond distances ranging from 3.02–3.21 Å. In the second K site, K is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.63–3.12 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are four shorter (2.32 Å) and two longer (2.38 Å) Ca–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three K and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three K, one Ca, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to four K, one Ca, and one P atom.},
doi = {10.17188/1724997},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}