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Title: Materials Data on LiZr3H18N4F19 by Materials Project

Abstract

LiZr3H2F19(NH4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of sixteen ammonium molecules and one LiZr3H2F19 framework. In the LiZr3H2F19 framework, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Li–F bond distances ranging from 1.93–2.24 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.29 Å. In the second Zr4+ site, Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.15 Å. In the third Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with two equivalent LiF6 octahedra and a cornercorner with one ZrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Zr–F bond distances ranging from 2.02–2.19 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is onemore » shorter (1.00 Å) and one longer (1.42 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.41 Å) H–F bond length. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the tenth F1- site, F1- is bonded in a distorted water-like geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Zr4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one H1+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Zr4+ atom. In the seventeenth F1- site, F1- is bonded in a distorted water-like geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Zr4+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-601344
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; LiZr3H18N4F19; F-H-Li-N-Zr
OSTI Identifier:
1272613
DOI:
10.17188/1272613

Citation Formats

The Materials Project. Materials Data on LiZr3H18N4F19 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1272613.
The Materials Project. Materials Data on LiZr3H18N4F19 by Materials Project. United States. doi:10.17188/1272613.
The Materials Project. 2014. "Materials Data on LiZr3H18N4F19 by Materials Project". United States. doi:10.17188/1272613. https://www.osti.gov/servlets/purl/1272613. Pub date:Tue Feb 18 00:00:00 EST 2014
@article{osti_1272613,
title = {Materials Data on LiZr3H18N4F19 by Materials Project},
author = {The Materials Project},
abstractNote = {LiZr3H2F19(NH4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of sixteen ammonium molecules and one LiZr3H2F19 framework. In the LiZr3H2F19 framework, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Li–F bond distances ranging from 1.93–2.24 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.29 Å. In the second Zr4+ site, Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.15 Å. In the third Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with two equivalent LiF6 octahedra and a cornercorner with one ZrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Zr–F bond distances ranging from 2.02–2.19 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.42 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.41 Å) H–F bond length. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the tenth F1- site, F1- is bonded in a distorted water-like geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Zr4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one H1+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Zr4+ atom. In the seventeenth F1- site, F1- is bonded in a distorted water-like geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Zr4+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one H1+ atom.},
doi = {10.17188/1272613},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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