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Title: Materials Data on K2Cu3Ge5O14 by Materials Project

Abstract

K2Cu3Ge5O14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.17 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four GeO4 tetrahedra, an edgeedge with one CuO6 octahedra, an edgeedge with one GeO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four GeO4 tetrahedra, edges with two equivalent GeO6 octahedra, and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one GeO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with two equivalent GeO4 tetrahedra. The corner-sharingmore » octahedra tilt angles range from 56–62°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one GeO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four GeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.88–1.99 Å. 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 two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cu2+, and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Cu2+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Cu2+, and one Ge4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556755
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; K2Cu3Ge5O14; Cu-Ge-K-O
OSTI Identifier:
1269519
DOI:
10.17188/1269519

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2Cu3Ge5O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269519.
Persson, Kristin, & Project, Materials. Materials Data on K2Cu3Ge5O14 by Materials Project. United States. doi:10.17188/1269519.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2Cu3Ge5O14 by Materials Project". United States. doi:10.17188/1269519. https://www.osti.gov/servlets/purl/1269519. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1269519,
title = {Materials Data on K2Cu3Ge5O14 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2Cu3Ge5O14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.17 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four GeO4 tetrahedra, an edgeedge with one CuO6 octahedra, an edgeedge with one GeO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four GeO4 tetrahedra, edges with two equivalent GeO6 octahedra, and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one GeO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one GeO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four GeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.88–1.99 Å. 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 two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cu2+, and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Cu2+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Cu2+, and one Ge4+ atom.},
doi = {10.17188/1269519},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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