Materials Data on Mn(CO3)2 by Materials Project

doi:10.17188/1727159

Title: Materials Data on Mn(CO3)2 by Materials Project

Abstract

Mn(CO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four Mn(CO3)2 ribbons oriented in the (1, 0, 0) direction. Mn4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.59–2.04 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.more »« less

Publication Date:: 2019-11-05

Other Number(s):: mp-1180476

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; Mn(CO3)2; C-Mn-O

OSTI Identifier:: 1727159

DOI:: https://doi.org/10.17188/1727159

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                    The Materials Project. Materials Data on Mn(CO3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1727159.

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                    The Materials Project. Materials Data on Mn(CO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727159

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                    The Materials Project. 2019.  
"Materials Data on Mn(CO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727159.  https://www.osti.gov/servlets/purl/1727159. Pub date:Tue Nov 05 00:00:00 EST 2019

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@article{osti_1727159,

  title        = {Materials Data on Mn(CO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn(CO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four Mn(CO3)2 ribbons oriented in the (1, 0, 0) direction. Mn4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.59–2.04 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom.},

  doi          = {10.17188/1727159},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {11}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Materials Data on Mn(CO3)2 (SG:148) by Materials Project

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Materials Data on Mn(CO3)2 by Materials Project

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Mn(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mn(CO3)2 sheet oriented in the (1, 0, 0) direction. Mn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one C4+ atom. Inmore »« less
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Mn(CO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Mn(CO3)2 sheets oriented in the (0, 0, 1) direction. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.97–2.29 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+more »« less
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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)