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Title: Materials Data on RbZnB(PO4)2 by Materials Project

Abstract

RbZnB(PO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one RbZnB(PO4)2 sheet oriented in the (1, 0, 0) direction. Rb1+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 1.76–2.92 Å. Zn2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.65–2.51 Å. B3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.33–2.25 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.30 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one B3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120more » degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Zn2+, one P5+, and two O2- atoms. There are one shorter (1.60 Å) and one longer (2.40 Å) O–O bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one P5+, and one O2- atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to one Rb1+ and one Zn2+ atom.« less

Publication Date:
Other Number(s):
mp-557658
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; RbZnB(PO4)2; B-O-P-Rb-Zn
OSTI Identifier:
1269943
DOI:
10.17188/1269943

Citation Formats

The Materials Project. Materials Data on RbZnB(PO4)2 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1269943.
The Materials Project. Materials Data on RbZnB(PO4)2 by Materials Project. United States. doi:10.17188/1269943.
The Materials Project. 2014. "Materials Data on RbZnB(PO4)2 by Materials Project". United States. doi:10.17188/1269943. https://www.osti.gov/servlets/purl/1269943. Pub date:Sat Feb 22 00:00:00 EST 2014
@article{osti_1269943,
title = {Materials Data on RbZnB(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbZnB(PO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one RbZnB(PO4)2 sheet oriented in the (1, 0, 0) direction. Rb1+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 1.76–2.92 Å. Zn2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.65–2.51 Å. B3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.33–2.25 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.30 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one B3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Zn2+, one P5+, and two O2- atoms. There are one shorter (1.60 Å) and one longer (2.40 Å) O–O bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one P5+, and one O2- atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to one Rb1+ and one Zn2+ atom.},
doi = {10.17188/1269943},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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