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Title: Materials Data on K4Mo3H4O17 by Materials Project

Abstract

K4Mo3H4O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to two H and seven O atoms. There are one shorter (2.87 Å) and one longer (3.01 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.68–3.22 Å. In the second K site, K is bonded in a 6-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.86 Å. There are a spread of K–O bond distances ranging from 2.77–3.05 Å. In the third K site, K is bonded in a 8-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.98 Å. There are a spread of K–O bond distances ranging from 2.81–3.19 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–2.93 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.87more » Å. In the second Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.37 Å. In the third Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.43 Å. There are four inequivalent H sites. In the first 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 second 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 third H site, H is bonded in a distorted single-bond geometry to one K and two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two K and one O atom. The H–O bond length is 0.97 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the fifth O site, O is bonded in a distorted trigonal pyramidal geometry to two K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Mo, and one O atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K and three Mo atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Mo atom. In the sixteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to two H atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-735596
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; K4Mo3H4O17; H-K-Mo-O
OSTI Identifier:
1287831
DOI:
10.17188/1287831

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K4Mo3H4O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287831.
Persson, Kristin, & Project, Materials. Materials Data on K4Mo3H4O17 by Materials Project. United States. doi:10.17188/1287831.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K4Mo3H4O17 by Materials Project". United States. doi:10.17188/1287831. https://www.osti.gov/servlets/purl/1287831. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1287831,
title = {Materials Data on K4Mo3H4O17 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K4Mo3H4O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to two H and seven O atoms. There are one shorter (2.87 Å) and one longer (3.01 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.68–3.22 Å. In the second K site, K is bonded in a 6-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.86 Å. There are a spread of K–O bond distances ranging from 2.77–3.05 Å. In the third K site, K is bonded in a 8-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.98 Å. There are a spread of K–O bond distances ranging from 2.81–3.19 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–2.93 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.87 Å. In the second Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.37 Å. In the third Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.43 Å. There are four inequivalent H sites. In the first 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 second 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 third H site, H is bonded in a distorted single-bond geometry to one K and two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two K and one O atom. The H–O bond length is 0.97 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the fifth O site, O is bonded in a distorted trigonal pyramidal geometry to two K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Mo, and one O atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K and three Mo atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Mo atom. In the sixteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to two H atoms.},
doi = {10.17188/1287831},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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