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Title: Materials Data on Zn3Cu2(AsO4)4 by Materials Project

Abstract

Cu2Zn3(AsO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.91 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.93 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.37 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.95–2.30 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread ofmore » Zn–O bond distances ranging from 1.96–2.26 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.66–1.81 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mvc-13145
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; Zn3Cu2(AsO4)4; As-Cu-O-Zn
OSTI Identifier:
1318752
DOI:
https://doi.org/10.17188/1318752

Citation Formats

The Materials Project. Materials Data on Zn3Cu2(AsO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318752.
The Materials Project. Materials Data on Zn3Cu2(AsO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1318752
The Materials Project. 2020. "Materials Data on Zn3Cu2(AsO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1318752. https://www.osti.gov/servlets/purl/1318752. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1318752,
title = {Materials Data on Zn3Cu2(AsO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2Zn3(AsO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.91 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.93 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.37 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.95–2.30 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.26 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.66–1.81 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom.},
doi = {10.17188/1318752},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}