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Title: Materials Data on Zn3GaB6PO12 by Materials Project

Abstract

Zn3GaB6PO12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded in a 4-coordinate geometry to one P3- and three O2- atoms. The Zn–P bond length is 2.25 Å. There are one shorter (2.01 Å) and two longer (2.03 Å) Zn–O bond lengths. Ga3+ is bonded in a 4-coordinate geometry to one P3- and three equivalent O2- atoms. The Ga–P bond length is 2.26 Å. All Ga–O bond lengths are 1.94 Å. B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.53 Å) B–O bond length. P3- is bonded in a tetrahedral geometry to three equivalent Zn2+ and one Ga3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent B3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-39215
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; Zn3GaB6PO12; B-Ga-O-P-Zn
OSTI Identifier:
1207627
DOI:
10.17188/1207627

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zn3GaB6PO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207627.
Persson, Kristin, & Project, Materials. Materials Data on Zn3GaB6PO12 by Materials Project. United States. doi:10.17188/1207627.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zn3GaB6PO12 by Materials Project". United States. doi:10.17188/1207627. https://www.osti.gov/servlets/purl/1207627. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1207627,
title = {Materials Data on Zn3GaB6PO12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zn3GaB6PO12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded in a 4-coordinate geometry to one P3- and three O2- atoms. The Zn–P bond length is 2.25 Å. There are one shorter (2.01 Å) and two longer (2.03 Å) Zn–O bond lengths. Ga3+ is bonded in a 4-coordinate geometry to one P3- and three equivalent O2- atoms. The Ga–P bond length is 2.26 Å. All Ga–O bond lengths are 1.94 Å. B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.53 Å) B–O bond length. P3- is bonded in a tetrahedral geometry to three equivalent Zn2+ and one Ga3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent B3+ atoms.},
doi = {10.17188/1207627},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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