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Title: Materials Data on K5Te2Mo6H18NO36 by Materials Project

Abstract

(K5Mo6Te2(HO2)18)2N2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules and one K5Mo6Te2(HO2)18 framework. In the K5Mo6Te2(HO2)18 framework, there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.74 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.84 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.39 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.94 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.14 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–Omore » bond distances ranging from 1.75–2.42 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.42 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the sixth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the second Te4+ site, Te4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+, one H1+, and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+, one H1+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mo6+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Mo6+, and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Te4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Te4+ atom. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1228356
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; K5Te2Mo6H18NO36; H-K-Mo-N-O-Te
OSTI Identifier:
1749081
DOI:
https://doi.org/10.17188/1749081

Citation Formats

The Materials Project. Materials Data on K5Te2Mo6H18NO36 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749081.
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The Materials Project. Materials Data on K5Te2Mo6H18NO36 by Materials Project. United States. doi:https://doi.org/10.17188/1749081
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The Materials Project. 2020. "Materials Data on K5Te2Mo6H18NO36 by Materials Project". United States. doi:https://doi.org/10.17188/1749081. https://www.osti.gov/servlets/purl/1749081. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1749081,
title = {Materials Data on K5Te2Mo6H18NO36 by Materials Project},
author = {The Materials Project},
abstractNote = {(K5Mo6Te2(HO2)18)2N2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules and one K5Mo6Te2(HO2)18 framework. In the K5Mo6Te2(HO2)18 framework, there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.74 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.84 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.39 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.94 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.14 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.42 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.42 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the sixth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the second Te4+ site, Te4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+, one H1+, and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+, one H1+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mo6+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Mo6+, and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Te4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Te4+ atom. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te4+ atom.},
doi = {10.17188/1749081},
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/10.17188/1749081
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