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Title: Materials Data on Zn3BO5 by Materials Project

Abstract

Zn3BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Zn–O bond distances ranging from 1.95–2.20 Å. In the second Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–65°. There are a spread of Zn–O bond distances ranging from 2.03–2.19 Å. In the third Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.02 Å) and four longer (2.17 Å) Zn–O bond lengths. In the fourth Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (2.10 Å) and two longer (2.15 Å) Zn–O bond lengths. B is bonded in a trigonal planar geometry to three O atoms.more » There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to four Zn atoms to form OZn4 tetrahedra that share corners with three equivalent OZn5 square pyramids, corners with three equivalent OZn4 tetrahedra, and an edgeedge with one OZn5 square pyramid. In the second O site, O is bonded to five Zn atoms to form OZn5 square pyramids that share corners with two equivalent OZn5 square pyramids, corners with three equivalent OZn4 tetrahedra, edges with three equivalent OZn5 square pyramids, and an edgeedge with one OZn4 tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Zn and one B atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Zn and one B atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Zn and one B atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1207490
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; Zn3BO5; B-O-Zn
OSTI Identifier:
1716911
DOI:
https://doi.org/10.17188/1716911

Citation Formats

The Materials Project. Materials Data on Zn3BO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1716911.
The Materials Project. Materials Data on Zn3BO5 by Materials Project. United States. doi:https://doi.org/10.17188/1716911
The Materials Project. 2019. "Materials Data on Zn3BO5 by Materials Project". United States. doi:https://doi.org/10.17188/1716911. https://www.osti.gov/servlets/purl/1716911. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1716911,
title = {Materials Data on Zn3BO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Zn–O bond distances ranging from 1.95–2.20 Å. In the second Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–65°. There are a spread of Zn–O bond distances ranging from 2.03–2.19 Å. In the third Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.02 Å) and four longer (2.17 Å) Zn–O bond lengths. In the fourth Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (2.10 Å) and two longer (2.15 Å) Zn–O bond lengths. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to four Zn atoms to form OZn4 tetrahedra that share corners with three equivalent OZn5 square pyramids, corners with three equivalent OZn4 tetrahedra, and an edgeedge with one OZn5 square pyramid. In the second O site, O is bonded to five Zn atoms to form OZn5 square pyramids that share corners with two equivalent OZn5 square pyramids, corners with three equivalent OZn4 tetrahedra, edges with three equivalent OZn5 square pyramids, and an edgeedge with one OZn4 tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Zn and one B atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Zn and one B atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Zn and one B atom.},
doi = {10.17188/1716911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}