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Title: Materials Data on Mn4Zn3H10(CO8)2 by Materials Project

Abstract

Mn4Zn3H10(CO8)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.19–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO6 octahedra, corners with three ZnO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.18–2.37 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MnO6 octahedra.more » The corner-sharing octahedral tilt angles are 72°. There is two shorter (1.94 Å) and two longer (2.01 Å) Zn–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are five 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 1.01 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 0.98 Å. In the fifth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mn2+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+, one Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mn2+, one Zn2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Mn2+, one Zn2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-1210812
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; Mn4Zn3H10(CO8)2; C-H-Mn-O-Zn
OSTI Identifier:
1744028
DOI:
https://doi.org/10.17188/1744028

Citation Formats

The Materials Project. Materials Data on Mn4Zn3H10(CO8)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744028.
The Materials Project. Materials Data on Mn4Zn3H10(CO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1744028
The Materials Project. 2020. "Materials Data on Mn4Zn3H10(CO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1744028. https://www.osti.gov/servlets/purl/1744028. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744028,
title = {Materials Data on Mn4Zn3H10(CO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn4Zn3H10(CO8)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.19–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO6 octahedra, corners with three ZnO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.18–2.37 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There is two shorter (1.94 Å) and two longer (2.01 Å) Zn–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are five 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 1.01 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 0.98 Å. In the fifth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mn2+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+, one Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mn2+, one Zn2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Mn2+, one Zn2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom.},
doi = {10.17188/1744028},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}