Materials Data on Na6U(SO5)4 by Materials Project

doi:10.17188/1312311

Title: Materials Data on Na6U(SO5)4 by Materials Project

Dataset
Other Related Research

Abstract

Na6U(SO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with three SO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Na–O bond distances ranging from 2.35–2.62 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.27–2.79 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. In the fifth Na site, Na is bonded inmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-867972

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; Na6U(SO5)4; Na-O-S-U

OSTI Identifier:: 1312311

DOI:: https://doi.org/10.17188/1312311

Citation Formats


                    The Materials Project. Materials Data on Na6U(SO5)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1312311.

Copy to clipboard


                    The Materials Project. Materials Data on Na6U(SO5)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1312311

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Na6U(SO5)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1312311.  https://www.osti.gov/servlets/purl/1312311. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1312311,

  title        = {Materials Data on Na6U(SO5)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na6U(SO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with three SO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Na–O bond distances ranging from 2.35–2.62 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.27–2.79 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.97 Å. In the sixth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Na–O bond distances ranging from 2.34–2.68 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.78 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.57 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–66°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four NaO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one U atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na, one U, and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one U, and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one U and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, one U, and one S atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to four Na and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the nineteenth O site, O is bonded in an L-shaped geometry to two Na atoms. In the twentieth O site, O is bonded in a water-like geometry to two Na atoms.},

  doi          = {10.17188/1312311},

  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/10.17188/1312311

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on LiMnH4(SO5)2 (SG:4) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Rb2Cu4H5(SO5)4 by Materials Project

Dataset The Materials Project

Rb2Cu4H3(S2O9)2H2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Rb2Cu4H3(S2O9)2 framework. In the Rb2Cu4H3(S2O9)2 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.90 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to fourmore »« less
Materials Data on Na2Cu4H5(SO5)4 by Materials Project

Dataset The Materials Project

Na2Cu4H5(SO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.80 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.78 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6more »« less
Materials Data on Rb2Cu4H5(SO5)4 by Materials Project

Dataset The Materials Project

Rb2Cu4H5(SO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four CuO6 octahedra, and edges with two equivalent SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.83–2.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–2.99 Å. There are two inequivalentmore »« less
Materials Data on Na2CuH4(SO5)2 by Materials Project

Dataset The Materials Project

Na2CuH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent SO4 tetrahedra, edges with two equivalent CuO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.65 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with four equivalent NaO7 pentagonal bipyramids. Theremore »« less

Similar Records