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Title: Materials Data on HoH15(CO5)3 by Materials Project

Abstract

HoC3H13O14H2O is alpha carbon monoxide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules and two HoC3H13O14 clusters. In each HoC3H13O14 cluster, Ho3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ho–O bond distances ranging from 1.72–2.23 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 0.97–1.72 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.52 Å. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to two H1+ and three O2- atoms. There is one shorter (1.42 Å) and one longer (1.69 Å) C–H bond length. There are a spread of C–O bond distances ranging from 1.13–1.74 Å. There are thirteen 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 1.19 Å. In the second H1+ site, H1+more » is bonded in a distorted single-bond geometry to one C4+ and two O2- atoms. There is one shorter (0.74 Å) and one longer (1.47 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.32 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.19 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.86 Å) and one longer (1.56 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 1.23 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.20 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.32 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ and 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 0.94 Å. In the eleventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (0.91 Å) and one longer (1.44 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.85 Å) and one longer (1.55 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.68 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one C4+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one C4+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one C4+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1197626
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; HoH15(CO5)3; C-H-Ho-O
OSTI Identifier:
1676708
DOI:
https://doi.org/10.17188/1676708

Citation Formats

The Materials Project. Materials Data on HoH15(CO5)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676708.
The Materials Project. Materials Data on HoH15(CO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1676708
The Materials Project. 2019. "Materials Data on HoH15(CO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1676708. https://www.osti.gov/servlets/purl/1676708. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676708,
title = {Materials Data on HoH15(CO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {HoC3H13O14H2O is alpha carbon monoxide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules and two HoC3H13O14 clusters. In each HoC3H13O14 cluster, Ho3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ho–O bond distances ranging from 1.72–2.23 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 0.97–1.72 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.52 Å. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to two H1+ and three O2- atoms. There is one shorter (1.42 Å) and one longer (1.69 Å) C–H bond length. There are a spread of C–O bond distances ranging from 1.13–1.74 Å. There are thirteen 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 1.19 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one C4+ and two O2- atoms. There is one shorter (0.74 Å) and one longer (1.47 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.32 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.19 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.86 Å) and one longer (1.56 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 1.23 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.20 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.32 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ and 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 0.94 Å. In the eleventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (0.91 Å) and one longer (1.44 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.85 Å) and one longer (1.55 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.68 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one C4+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one C4+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one C4+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms.},
doi = {10.17188/1676708},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}