Materials Data on U2H12C2Se3(N3O8)2 by Materials Project

doi:10.17188/1740257

Title: Materials Data on U2H12C2Se3(N3O8)2 by Materials Project

Dataset
Other Related Research

Abstract

U2Se3O16(CN3H6)2 crystallizes in the monoclinic P2 space group. The structure is two-dimensional and consists of four guanidinium molecules and one U2Se3O16 sheet oriented in the (0, 1, 0) direction. In the U2Se3O16 sheet, there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.48 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.46 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. In the second Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There is one shorter (1.64 Å) and three longer (1.69 Å) Se–O bond length. In the third Se2- site,more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1199440

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; U2H12C2Se3(N3O8)2; C-H-N-O-Se-U

OSTI Identifier:: 1740257

DOI:: https://doi.org/10.17188/1740257

Citation Formats


                    The Materials Project. Materials Data on U2H12C2Se3(N3O8)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740257.

Copy to clipboard


                    The Materials Project. Materials Data on U2H12C2Se3(N3O8)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740257

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on U2H12C2Se3(N3O8)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740257.  https://www.osti.gov/servlets/purl/1740257. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1740257,

  title        = {Materials Data on U2H12C2Se3(N3O8)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U2Se3O16(CN3H6)2 crystallizes in the monoclinic P2 space group. The structure is two-dimensional and consists of four guanidinium molecules and one U2Se3O16 sheet oriented in the (0, 1, 0) direction. In the U2Se3O16 sheet, there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.48 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.46 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. In the second Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There is one shorter (1.64 Å) and three longer (1.69 Å) Se–O bond length. In the third Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. In the fourth Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se2- atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se2- atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se2- atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.},

  doi          = {10.17188/1740257},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1740257

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Mn(N3O8)2 by Materials Project

Dataset The Materials Project

Mn(NO6)2N2(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules; four nitrous acid molecules; and one Mn(NO6)2 sheet oriented in the (1, 0, 0) direction. In the Mn(NO6)2 sheet, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.69–2.10 Å. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry tomore »« less
Materials Data on Zn(N3O8)2 by Materials Project

Dataset The Materials Project

ZnO8N2(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules; eight hydroxylamine, n-hydroxy- molecules; and two ZnO8 clusters. In each ZnO8 cluster, Zn2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.32 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to two O2- atoms. Theremore »« less
Materials Data on Mn(N3O8)2 by Materials Project

Dataset The Materials Project

MnO8N2(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules; eight hydroxylamine, n-hydroxy- molecules; and two MnO8 clusters. In each MnO8 cluster, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one O2- atom. The O–O bond length is 1.33 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry tomore »« less
Materials Data on Li3Rh(N3O8)2 by Materials Project

Dataset The Materials Project

RhLi3(N3O8)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two rhodium molecules and two Li3(N3O8)2 clusters. In each Li3(N3O8)2 cluster, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the second Li1+ site, Li1+ is bonded in an octahedral geometry to six O2- atoms. All Li–O bond lengths are 2.05 Å. There are three inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a bentmore »« less
Materials Data on Mg(N3O8)2 by Materials Project

Dataset The Materials Project

MgO8N2(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight nitrous acid molecules, and two MgO8 clusters. In each MgO8 cluster, Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one O2- atom. The O–Omore »« less

Similar Records