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Title: Materials Data on K2Mg4U3(H13O12)4 by Materials Project

Abstract

K2Mg4U3(H24O23)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one K2Mg4U3(H24O23)2 framework. In the K2Mg4U3(H24O23)2 framework, K is bonded in a 1-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.77 Å. There are a spread of K–O bond distances ranging from 2.73–3.28 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the third Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. There are two inequivalent U sites. In the first U site, U is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.88–2.48 Å. In the second U site, U is bonded in a distorted linear geometry to eightmore » O atoms. There are a spread of U–O bond distances ranging from 1.88–2.37 Å. There are twenty-four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifth H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the eighth 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 ninth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the tenth 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 eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the thirteenth 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 fourteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the fifteenth 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 sixteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the seventeenth 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 eighteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twentieth 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 twenty-first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the twenty-second 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 twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twenty-fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one U, one H, and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a 2-coordinate geometry to one U, two H, and one O atom. The O–O bond length is 1.46 Å. In the third O site, O is bonded in a 4-coordinate geometry to one U, two H, and one O atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one U, two H, and one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one U, two H, and one O atom. The O–O bond length is 1.47 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one U, two H, and one O atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, two U, and one O atom. The O–O bond length is 1.47 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to one U, one H, and one O atom. In the ninth O site, O is bonded in a single-bond geometry to two equivalent K and one U atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the eleventh O site, O is bonded in a single-bond geometry to one K and one U atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one K, one Mg, and two H atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two H atoms. In the seventeenth O site, O is bonded in a distorted water-like geometry to one K, one Mg, and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two H atoms. In the twenty-third O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms.« less

Publication Date:
Other Number(s):
mp-1202138
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; K2Mg4U3(H13O12)4; H-K-Mg-O-U
OSTI Identifier:
1682644
DOI:
https://doi.org/10.17188/1682644

Citation Formats

The Materials Project. Materials Data on K2Mg4U3(H13O12)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1682644.
The Materials Project. Materials Data on K2Mg4U3(H13O12)4 by Materials Project. United States. doi:https://doi.org/10.17188/1682644
The Materials Project. 2019. "Materials Data on K2Mg4U3(H13O12)4 by Materials Project". United States. doi:https://doi.org/10.17188/1682644. https://www.osti.gov/servlets/purl/1682644. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1682644,
title = {Materials Data on K2Mg4U3(H13O12)4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Mg4U3(H24O23)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one K2Mg4U3(H24O23)2 framework. In the K2Mg4U3(H24O23)2 framework, K is bonded in a 1-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.77 Å. There are a spread of K–O bond distances ranging from 2.73–3.28 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the third Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. There are two inequivalent U sites. In the first U site, U is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.88–2.48 Å. In the second U site, U is bonded in a distorted linear geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.88–2.37 Å. There are twenty-four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifth H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the eighth 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 ninth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the tenth 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 eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the thirteenth 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 fourteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the fifteenth 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 sixteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the seventeenth 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 eighteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twentieth 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 twenty-first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the twenty-second 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 twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twenty-fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one U, one H, and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a 2-coordinate geometry to one U, two H, and one O atom. The O–O bond length is 1.46 Å. In the third O site, O is bonded in a 4-coordinate geometry to one U, two H, and one O atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one U, two H, and one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one U, two H, and one O atom. The O–O bond length is 1.47 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one U, two H, and one O atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, two U, and one O atom. The O–O bond length is 1.47 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to one U, one H, and one O atom. In the ninth O site, O is bonded in a single-bond geometry to two equivalent K and one U atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the eleventh O site, O is bonded in a single-bond geometry to one K and one U atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one K, one Mg, and two H atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two H atoms. In the seventeenth O site, O is bonded in a distorted water-like geometry to one K, one Mg, and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two H atoms. In the twenty-third O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms.},
doi = {10.17188/1682644},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}