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Title: Materials Data on NpZn(OF2)3 by Materials Project

Abstract

NpZn(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. The Np–O bond length is 1.81 Å. There are a spread of Np–F bond distances ranging from 2.05–2.16 Å. In the second Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. The Np–O bond length is 1.81 Å. There are a spread of Np–F bond distances ranging from 2.06–2.18 Å. Zn is bonded to two O and four F atoms to form distorted ZnO2F4 octahedra that share corners with four NpOF6 pentagonal bipyramids. Both Zn–O bond lengths are 1.88 Å. There are a spread of Zn–F bond distances ranging from 2.10–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom. In the second O site, Omore » is bonded in a single-bond geometry to one Zn atom. In the third O site, O is bonded in a single-bond geometry to one Zn atom. In the fourth O site, O is bonded in a single-bond geometry to one Np atom. There are six inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Np and one Zn atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Np and one Zn atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Np and one Zn atom. In the fourth F site, F is bonded in a single-bond geometry to one Np atom. In the fifth F site, F is bonded in a single-bond geometry to one Np atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Np and one Zn atom.« less

Publication Date:
Other Number(s):
mp-1210186
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; NpZn(OF2)3; F-Np-O-Zn
OSTI Identifier:
1742103
DOI:
https://doi.org/10.17188/1742103

Citation Formats

The Materials Project. Materials Data on NpZn(OF2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742103.
The Materials Project. Materials Data on NpZn(OF2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1742103
The Materials Project. 2020. "Materials Data on NpZn(OF2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1742103. https://www.osti.gov/servlets/purl/1742103. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1742103,
title = {Materials Data on NpZn(OF2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NpZn(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. The Np–O bond length is 1.81 Å. There are a spread of Np–F bond distances ranging from 2.05–2.16 Å. In the second Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. The Np–O bond length is 1.81 Å. There are a spread of Np–F bond distances ranging from 2.06–2.18 Å. Zn is bonded to two O and four F atoms to form distorted ZnO2F4 octahedra that share corners with four NpOF6 pentagonal bipyramids. Both Zn–O bond lengths are 1.88 Å. There are a spread of Zn–F bond distances ranging from 2.10–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom. In the second O site, O is bonded in a single-bond geometry to one Zn atom. In the third O site, O is bonded in a single-bond geometry to one Zn atom. In the fourth O site, O is bonded in a single-bond geometry to one Np atom. There are six inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Np and one Zn atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Np and one Zn atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Np and one Zn atom. In the fourth F site, F is bonded in a single-bond geometry to one Np atom. In the fifth F site, F is bonded in a single-bond geometry to one Np atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Np and one Zn atom.},
doi = {10.17188/1742103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}