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Title: Materials Data on K2ZnCu3P3O12F by Materials Project

Abstract

K2Cu3ZnP3O12F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.81–3.27 Å. There are one shorter (2.75 Å) and one longer (2.78 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.33 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.53 Å. The Cu–F bond length is 1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.04 Å) Cu–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.98 Å. There are twomore » inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, two Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, one Zn2+, and one P5+ atom. F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Cu2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556333
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; K2ZnCu3P3O12F; Cu-F-K-O-P-Zn
OSTI Identifier:
1269295
DOI:
10.17188/1269295

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2ZnCu3P3O12F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269295.
Persson, Kristin, & Project, Materials. Materials Data on K2ZnCu3P3O12F by Materials Project. United States. doi:10.17188/1269295.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2ZnCu3P3O12F by Materials Project". United States. doi:10.17188/1269295. https://www.osti.gov/servlets/purl/1269295. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269295,
title = {Materials Data on K2ZnCu3P3O12F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2Cu3ZnP3O12F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.81–3.27 Å. There are one shorter (2.75 Å) and one longer (2.78 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.33 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.53 Å. The Cu–F bond length is 1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.04 Å) Cu–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, two Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, one Zn2+, and one P5+ atom. F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Cu2+ atoms.},
doi = {10.17188/1269295},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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