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Title: Materials Data on Sr2GdCu2HgO7 by Materials Project

Abstract

Sr2GdCu2HgO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.92 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.42 Å. Cu+2.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and one longer (2.20 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent HgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.71 Å) Hg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu+2.50+, and one Hg2+ atom to form OSr4CuHg octahedra that share corners with five equivalent OSr4CuHg octahedra and edges with eight OSr2Hg4 octahedra.more » The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu+2.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Hg2+ atoms to form a mixture of edge and corner-sharing OSr2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1209074
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; Sr2GdCu2HgO7; Cu-Gd-Hg-O-Sr
OSTI Identifier:
1722448
DOI:
https://doi.org/10.17188/1722448

Citation Formats

The Materials Project. Materials Data on Sr2GdCu2HgO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722448.
The Materials Project. Materials Data on Sr2GdCu2HgO7 by Materials Project. United States. doi:https://doi.org/10.17188/1722448
The Materials Project. 2020. "Materials Data on Sr2GdCu2HgO7 by Materials Project". United States. doi:https://doi.org/10.17188/1722448. https://www.osti.gov/servlets/purl/1722448. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1722448,
title = {Materials Data on Sr2GdCu2HgO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2GdCu2HgO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.92 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.42 Å. Cu+2.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and one longer (2.20 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent HgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.71 Å) Hg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu+2.50+, and one Hg2+ atom to form OSr4CuHg octahedra that share corners with five equivalent OSr4CuHg octahedra and edges with eight OSr2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu+2.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Hg2+ atoms to form a mixture of edge and corner-sharing OSr2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1722448},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}