Materials Data on LaH40C13N9O19 by Materials Project

doi:10.17188/1685802

Title: Materials Data on LaH40C13N9O19 by Materials Project

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Abstract

La(NO3)6(N(CH3)4)3CH3OH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methanol molecules, twelve tetramethylammonium molecules, and four La(NO3)6 clusters. In each La(NO3)6 cluster, La is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.65–2.76 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fifth N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25more »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1198469

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; LaH40C13N9O19; C-H-La-N-O

OSTI Identifier:: 1685802

DOI:: https://doi.org/10.17188/1685802

Citation Formats


                    The Materials Project. Materials Data on LaH40C13N9O19 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685802.

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                    The Materials Project. Materials Data on LaH40C13N9O19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685802

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                    The Materials Project. 2019.  
"Materials Data on LaH40C13N9O19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685802.  https://www.osti.gov/servlets/purl/1685802. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1685802,

  title        = {Materials Data on LaH40C13N9O19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La(NO3)6(N(CH3)4)3CH3OH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methanol molecules, twelve tetramethylammonium molecules, and four La(NO3)6 clusters. In each La(NO3)6 cluster, La is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.65–2.76 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fifth N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the sixth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the sixteenth O site, O is bonded in a single-bond geometry to one N atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom.},

  doi          = {10.17188/1685802},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1685802

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