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Title: Materials Data on Ba9Cu7Cl2O15 by Materials Project

Abstract

Ba9Cu6O15Cl2Cu crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional and consists of one copper molecule and one Ba9Cu6O15Cl2 framework. In the Ba9Cu6O15Cl2 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.65 Å) and two longer (2.89 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to six O2- and two equivalent Cl1- atoms to form corner-sharing BaCl2O6 hexagonal bipyramids. There are four shorter (2.88 Å) and two longer (3.06 Å) Ba–O bond lengths. Both Ba–Cl bond lengths are 3.17 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and two equivalent Cu2+ atoms to form distorted OBa3Cu2 square pyramids that share corners with three equivalent OBa6 octahedra, corners with six equivalent OBa3Cu2 square pyramids, edges with three equivalent OBa3Cu2 square pyramids, a faceface with one OBa6 octahedra, and a faceface with one OBa3Cu2 square pyramid. The corner-sharing octahedra tilt angles range from 47–64°. In the secondmore » O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra, corners with twelve equivalent OBa3Cu2 square pyramids, and faces with four equivalent OBa3Cu2 square pyramids. The corner-sharing octahedra tilt angles range from 0–37°. Cl1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-559813
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba9Cu7Cl2O15; Ba-Cl-Cu-O
OSTI Identifier:
1271080
DOI:
https://doi.org/10.17188/1271080

Citation Formats

The Materials Project. Materials Data on Ba9Cu7Cl2O15 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1271080.
The Materials Project. Materials Data on Ba9Cu7Cl2O15 by Materials Project. United States. doi:https://doi.org/10.17188/1271080
The Materials Project. 2016. "Materials Data on Ba9Cu7Cl2O15 by Materials Project". United States. doi:https://doi.org/10.17188/1271080. https://www.osti.gov/servlets/purl/1271080. Pub date:Wed Sep 14 00:00:00 EDT 2016
@article{osti_1271080,
title = {Materials Data on Ba9Cu7Cl2O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba9Cu6O15Cl2Cu crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional and consists of one copper molecule and one Ba9Cu6O15Cl2 framework. In the Ba9Cu6O15Cl2 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.65 Å) and two longer (2.89 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to six O2- and two equivalent Cl1- atoms to form corner-sharing BaCl2O6 hexagonal bipyramids. There are four shorter (2.88 Å) and two longer (3.06 Å) Ba–O bond lengths. Both Ba–Cl bond lengths are 3.17 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and two equivalent Cu2+ atoms to form distorted OBa3Cu2 square pyramids that share corners with three equivalent OBa6 octahedra, corners with six equivalent OBa3Cu2 square pyramids, edges with three equivalent OBa3Cu2 square pyramids, a faceface with one OBa6 octahedra, and a faceface with one OBa3Cu2 square pyramid. The corner-sharing octahedra tilt angles range from 47–64°. In the second O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra, corners with twelve equivalent OBa3Cu2 square pyramids, and faces with four equivalent OBa3Cu2 square pyramids. The corner-sharing octahedra tilt angles range from 0–37°. Cl1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.},
doi = {10.17188/1271080},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {9}
}