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Title: Materials Data on Ba2Y2Zn8O13 by Materials Project

Abstract

Ba2Y2Zn8O13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. 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 a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.26 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with ten ZnO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.25–2.36 Å. In the second Y3+ site, Y3+ is bonded to five O2- atoms to form YO5 square pyramids that share corners with eight ZnO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.11–2.31 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent YO6 octahedra, a cornercorner with one YO5 square pyramid, and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles rangemore » from 56–63°. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with two equivalent YO5 square pyramids, and corners with five ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.97 Å) and two longer (2.02 Å) Zn–O bond length. In the third Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Zn–O bond length. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with five ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zn–O bond distances ranging from 1.97–2.05 Å. In the fifth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.93 Å) Zn–O bond length. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with two equivalent YO5 square pyramids, and corners with five ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Zn–O bond distances ranging from 1.97–2.05 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Y3+, and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Y3+, and two Zn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the seventh O2- site, O2- is bonded to one Ba2+, one Y3+, and two Zn2+ atoms to form distorted OBaYZn2 tetrahedra that share corners with six OZn4 tetrahedra and an edgeedge with one OBaYZn2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Zn2+ atoms. In the ninth O2- site, O2- is bonded to one Ba2+, one Y3+, and two Zn2+ atoms to form distorted OBaYZn2 tetrahedra that share corners with six OZn4 tetrahedra and an edgeedge with one OBaYZn2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1228317
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; Ba2Y2Zn8O13; Ba-O-Y-Zn
OSTI Identifier:
1693224
DOI:
https://doi.org/10.17188/1693224

Citation Formats

The Materials Project. Materials Data on Ba2Y2Zn8O13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1693224.
The Materials Project. Materials Data on Ba2Y2Zn8O13 by Materials Project. United States. doi:https://doi.org/10.17188/1693224
The Materials Project. 2019. "Materials Data on Ba2Y2Zn8O13 by Materials Project". United States. doi:https://doi.org/10.17188/1693224. https://www.osti.gov/servlets/purl/1693224. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1693224,
title = {Materials Data on Ba2Y2Zn8O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Y2Zn8O13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. 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 a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.26 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with ten ZnO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.25–2.36 Å. In the second Y3+ site, Y3+ is bonded to five O2- atoms to form YO5 square pyramids that share corners with eight ZnO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.11–2.31 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent YO6 octahedra, a cornercorner with one YO5 square pyramid, and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with two equivalent YO5 square pyramids, and corners with five ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.97 Å) and two longer (2.02 Å) Zn–O bond length. In the third Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Zn–O bond length. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with five ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zn–O bond distances ranging from 1.97–2.05 Å. In the fifth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.93 Å) Zn–O bond length. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with two equivalent YO5 square pyramids, and corners with five ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Zn–O bond distances ranging from 1.97–2.05 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Y3+, and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Y3+, and two Zn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the seventh O2- site, O2- is bonded to one Ba2+, one Y3+, and two Zn2+ atoms to form distorted OBaYZn2 tetrahedra that share corners with six OZn4 tetrahedra and an edgeedge with one OBaYZn2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Zn2+ atoms. In the ninth O2- site, O2- is bonded to one Ba2+, one Y3+, and two Zn2+ atoms to form distorted OBaYZn2 tetrahedra that share corners with six OZn4 tetrahedra and an edgeedge with one OBaYZn2 tetrahedra.},
doi = {10.17188/1693224},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}