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Title: Materials Data on KSiPCO7 by Materials Project

Abstract

KSiCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.32 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.76–1.82 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–40°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+, one Si4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+, one Si4+, and one C4+more » atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Si4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Si4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Si4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Si4+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-772843
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; KSiPCO7; C-K-O-P-Si
OSTI Identifier:
1301506
DOI:
10.17188/1301506

Citation Formats

The Materials Project. Materials Data on KSiPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301506.
The Materials Project. Materials Data on KSiPCO7 by Materials Project. United States. doi:10.17188/1301506.
The Materials Project. 2020. "Materials Data on KSiPCO7 by Materials Project". United States. doi:10.17188/1301506. https://www.osti.gov/servlets/purl/1301506. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301506,
title = {Materials Data on KSiPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {KSiCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.32 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.76–1.82 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–40°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+, one Si4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+, one Si4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Si4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Si4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Si4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Si4+, and one P5+ atom.},
doi = {10.17188/1301506},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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