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Title: Materials Data on K6Zr3H8(OF)12 by Materials Project

Abstract

K6Zr3H8(OF)12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to four O and five F atoms. There are a spread of K–O bond distances ranging from 2.95–3.27 Å. There are a spread of K–F bond distances ranging from 2.62–2.97 Å. In the second K site, K is bonded in a 8-coordinate geometry to three O and five F atoms. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. There are a spread of K–F bond distances ranging from 2.61–3.09 Å. In the third K site, K is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (2.78 Å) and one longer (2.95 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.63–3.11 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to four O and four F atoms. There are two shorter (2.20 Å) and two longer (2.24 Å) Zr–O bond lengths. There are a spread of Zr–F bond distances ranging from 2.08–2.15 Å.more » In the second Zr site, Zr is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.22 Å. There are a spread of Zr–F bond distances ranging from 2.08–2.13 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two equivalent K, two Zr, and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 4-coordinate geometry to one K, two Zr, and one O atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Zr, one H, and one O atom. The O–O bond length is 1.50 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Zr, one H, and one O atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the seventh O site, O is bonded in a single-bond geometry to two K and one H atom. In the eighth O site, O is bonded in a water-like geometry to two equivalent K and two equivalent H atoms. In the ninth O site, O is bonded in a water-like geometry to two equivalent K and two H atoms. There are seven inequivalent F sites. In the first F site, F is bonded to three K and one Zr atom to form distorted corner-sharing FK3Zr tetrahedra. In the second F site, F is bonded in a 2-coordinate geometry to two K and one Zr atom. In the third F site, F is bonded to three K and one Zr atom to form distorted corner-sharing FK3Zr tetrahedra. In the fourth F site, F is bonded in a 4-coordinate geometry to two equivalent K, one Zr, and one H atom. In the fifth F site, F is bonded in a distorted single-bond geometry to four K and one Zr atom. In the sixth F site, F is bonded in a 1-coordinate geometry to two K and one Zr atom. In the seventh F site, F is bonded in a 4-coordinate geometry to three K and one Zr atom.« less

Authors:
Publication Date:
Other Number(s):
mp-707782
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; K6Zr3H8(OF)12; F-H-K-O-Zr
OSTI Identifier:
1286469
DOI:
https://doi.org/10.17188/1286469

Citation Formats

The Materials Project. Materials Data on K6Zr3H8(OF)12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286469.
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The Materials Project. Materials Data on K6Zr3H8(OF)12 by Materials Project. United States. doi:https://doi.org/10.17188/1286469
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The Materials Project. 2020. "Materials Data on K6Zr3H8(OF)12 by Materials Project". United States. doi:https://doi.org/10.17188/1286469. https://www.osti.gov/servlets/purl/1286469. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1286469,
title = {Materials Data on K6Zr3H8(OF)12 by Materials Project},
author = {The Materials Project},
abstractNote = {K6Zr3H8(OF)12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to four O and five F atoms. There are a spread of K–O bond distances ranging from 2.95–3.27 Å. There are a spread of K–F bond distances ranging from 2.62–2.97 Å. In the second K site, K is bonded in a 8-coordinate geometry to three O and five F atoms. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. There are a spread of K–F bond distances ranging from 2.61–3.09 Å. In the third K site, K is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (2.78 Å) and one longer (2.95 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.63–3.11 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to four O and four F atoms. There are two shorter (2.20 Å) and two longer (2.24 Å) Zr–O bond lengths. There are a spread of Zr–F bond distances ranging from 2.08–2.15 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.22 Å. There are a spread of Zr–F bond distances ranging from 2.08–2.13 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two equivalent K, two Zr, and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 4-coordinate geometry to one K, two Zr, and one O atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Zr, one H, and one O atom. The O–O bond length is 1.50 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Zr, one H, and one O atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the seventh O site, O is bonded in a single-bond geometry to two K and one H atom. In the eighth O site, O is bonded in a water-like geometry to two equivalent K and two equivalent H atoms. In the ninth O site, O is bonded in a water-like geometry to two equivalent K and two H atoms. There are seven inequivalent F sites. In the first F site, F is bonded to three K and one Zr atom to form distorted corner-sharing FK3Zr tetrahedra. In the second F site, F is bonded in a 2-coordinate geometry to two K and one Zr atom. In the third F site, F is bonded to three K and one Zr atom to form distorted corner-sharing FK3Zr tetrahedra. In the fourth F site, F is bonded in a 4-coordinate geometry to two equivalent K, one Zr, and one H atom. In the fifth F site, F is bonded in a distorted single-bond geometry to four K and one Zr atom. In the sixth F site, F is bonded in a 1-coordinate geometry to two K and one Zr atom. In the seventh F site, F is bonded in a 4-coordinate geometry to three K and one Zr atom.},
doi = {10.17188/1286469},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1286469
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