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Title: Materials Data on V2As3H17C4N8O17 by Materials Project

Abstract

V2C2As3H10(NO4)4C2N4H7O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two ureidodiaminomethylium molecules and one V2C2As3H10(NO4)4 sheet oriented in the (1, 0, 0) direction. In the V2C2As3H10(NO4)4 sheet, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.38 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.41 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.25 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bondmore » distances ranging from 1.69–1.76 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the third As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.68 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one As5+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one As5+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.« less

Publication Date:
Other Number(s):
mp-746324
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; V2As3H17C4N8O17; As-C-H-N-O-V
OSTI Identifier:
1288439
DOI:
https://doi.org/10.17188/1288439

Citation Formats

The Materials Project. Materials Data on V2As3H17C4N8O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288439.
The Materials Project. Materials Data on V2As3H17C4N8O17 by Materials Project. United States. doi:https://doi.org/10.17188/1288439
The Materials Project. 2020. "Materials Data on V2As3H17C4N8O17 by Materials Project". United States. doi:https://doi.org/10.17188/1288439. https://www.osti.gov/servlets/purl/1288439. Pub date:Mon Jun 01 00:00:00 EDT 2020
@article{osti_1288439,
title = {Materials Data on V2As3H17C4N8O17 by Materials Project},
author = {The Materials Project},
abstractNote = {V2C2As3H10(NO4)4C2N4H7O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two ureidodiaminomethylium molecules and one V2C2As3H10(NO4)4 sheet oriented in the (1, 0, 0) direction. In the V2C2As3H10(NO4)4 sheet, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.38 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.41 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.25 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the third As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.68 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one As5+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one As5+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1288439},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}