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Title: Materials Data on Ca4Zn2Cu3P5 by Materials Project

Abstract

Ca4Cu3Zn2P5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner, edge, and face-sharing CaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.05 Å) and three longer (3.06 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded to six P3- atoms to form CaP6 octahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CaP6 octahedra, edges with three equivalent ZnP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.93 Å) and three longer (3.06 Å) Ca–P bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.33 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedramore » that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are three shorter (2.45 Å) and one longer (2.54 Å) Zn–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six Ca2+ and three equivalent Cu1+ atoms. In the second P3- site, P3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form distorted edge-sharing PCa3Zn4 pentagonal bipyramids. In the third P3- site, P3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Cu1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-669391
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; Ca4Zn2Cu3P5; Ca-Cu-P-Zn
OSTI Identifier:
1281609
DOI:
10.17188/1281609

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca4Zn2Cu3P5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281609.
Persson, Kristin, & Project, Materials. Materials Data on Ca4Zn2Cu3P5 by Materials Project. United States. doi:10.17188/1281609.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca4Zn2Cu3P5 by Materials Project". United States. doi:10.17188/1281609. https://www.osti.gov/servlets/purl/1281609. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1281609,
title = {Materials Data on Ca4Zn2Cu3P5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca4Cu3Zn2P5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner, edge, and face-sharing CaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.05 Å) and three longer (3.06 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded to six P3- atoms to form CaP6 octahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CaP6 octahedra, edges with three equivalent ZnP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.93 Å) and three longer (3.06 Å) Ca–P bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.33 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are three shorter (2.45 Å) and one longer (2.54 Å) Zn–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six Ca2+ and three equivalent Cu1+ atoms. In the second P3- site, P3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form distorted edge-sharing PCa3Zn4 pentagonal bipyramids. In the third P3- site, P3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Cu1+ atoms.},
doi = {10.17188/1281609},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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