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Title: Materials Data on Zn3H12C9O13 by Materials Project

Abstract

(Zn(HCOO)2)3(CH3)2CO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four formaldehyde molecules, eight methane molecules, and one Zn(HCOO)2 framework. In the Zn(HCOO)2 framework, there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zn–O bond distances ranging from 2.08–2.22 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Zn–O bond distances ranging from 2.07–2.22 Å. There are six inequivalent C+0.89+ sites. In the first C+0.89+ site, C+0.89+ is bonded in a trigonal planar geometry to one H1+more » and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+0.89+ site, C+0.89+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C+0.89+ site, C+0.89+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+0.89+ site, C+0.89+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fifth C+0.89+ site, C+0.89+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the sixth C+0.89+ site, C+0.89+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C+0.89+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one C+0.89+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one C+0.89+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C+0.89+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+0.89+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C+0.89+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+0.89+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C+0.89+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C+0.89+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C+0.89+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C+0.89+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C+0.89+ atom.« less

Publication Date:
Other Number(s):
mp-1202110
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; Zn3H12C9O13; C-H-O-Zn
OSTI Identifier:
1656397
DOI:
https://doi.org/10.17188/1656397

Citation Formats

The Materials Project. Materials Data on Zn3H12C9O13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1656397.
The Materials Project. Materials Data on Zn3H12C9O13 by Materials Project. United States. doi:https://doi.org/10.17188/1656397
The Materials Project. 2019. "Materials Data on Zn3H12C9O13 by Materials Project". United States. doi:https://doi.org/10.17188/1656397. https://www.osti.gov/servlets/purl/1656397. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1656397,
title = {Materials Data on Zn3H12C9O13 by Materials Project},
author = {The Materials Project},
abstractNote = {(Zn(HCOO)2)3(CH3)2CO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four formaldehyde molecules, eight methane molecules, and one Zn(HCOO)2 framework. In the Zn(HCOO)2 framework, there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zn–O bond distances ranging from 2.08–2.22 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Zn–O bond distances ranging from 2.07–2.22 Å. There are six inequivalent C+0.89+ sites. In the first C+0.89+ site, C+0.89+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+0.89+ site, C+0.89+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C+0.89+ site, C+0.89+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+0.89+ site, C+0.89+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fifth C+0.89+ site, C+0.89+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the sixth C+0.89+ site, C+0.89+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C+0.89+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one C+0.89+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one C+0.89+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C+0.89+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+0.89+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C+0.89+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+0.89+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C+0.89+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C+0.89+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C+0.89+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C+0.89+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C+0.89+ atom.},
doi = {10.17188/1656397},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}