Materials Data on Na5Ti12O24 by Materials Project

doi:10.17188/1291613

Title: Materials Data on Na5Ti12O24 by Materials Project

Dataset
Other Related Research

Abstract

Na5Ti12O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.40 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.10–2.45 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.10–2.37 Å. There are eight inequivalent Ti+3.58+ sites. In the first Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.99–2.09 Å. In the second Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra.more »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-760372

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; Na5Ti12O24; Na-O-Ti

OSTI Identifier:: 1291613

DOI:: https://doi.org/10.17188/1291613

Citation Formats


                    The Materials Project. Materials Data on Na5Ti12O24 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291613.

Copy to clipboard


                    The Materials Project. Materials Data on Na5Ti12O24 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291613

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Na5Ti12O24 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291613.  https://www.osti.gov/servlets/purl/1291613. Pub date:Fri May 01 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1291613,

  title        = {Materials Data on Na5Ti12O24 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5Ti12O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.40 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.10–2.45 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.10–2.37 Å. There are eight inequivalent Ti+3.58+ sites. In the first Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.99–2.09 Å. In the second Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.11 Å. In the third Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the fourth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. In the fifth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the sixth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the seventh Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. In the eighth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.92–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with three ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, an edgeedge with one ONaTi3 tetrahedra, and edges with two equivalent ONaTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form ONaTi3 tetrahedra that share corners with two ONa2Ti3 square pyramids, corners with two ONaTi3 tetrahedra, corners with two ONaTi3 trigonal pyramids, and edges with two ONa2Ti3 square pyramids. In the eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form ONaTi3 tetrahedra that share corners with two equivalent ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 tetrahedra, corners with two ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.58+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, edges with two equivalent ONa2Ti3 square pyramids, and edges with two equivalent ONaTi3 tetrahedra. In the tenth O2- site, O2- is bonded to two Na1+ and three Ti+3.58+ atoms to form ONa2Ti3 square pyramids that share corners with two ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, edges with two ONa2Ti3 square pyramids, edges with two ONaTi3 tetrahedra, and an edgeedge with one ONaTi3 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.58+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with two ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, an edgeedge with one ONaTi3 tetrahedra, and edges with two equivalent ONaTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra.},

  doi          = {10.17188/1291613},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1291613

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.
Materials Data on Sr2H5Rh by Materials Project

Dataset The Materials Project

Sr2RhH5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Sr–H bond distances ranging from 2.68–2.75 Å. Rh is bonded in a square pyramidal geometry to five H atoms. There is four shorter (1.69 Å) and one longer (1.80 Å) Rh–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Sr and one Rh atom to form a mixture of corner, edge, and face-sharing HSr4Rh square pyramids. In the second Hmore »« less
Materials Data on UTeO5 by Materials Project

Dataset The Materials Project

UTeO5 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one UTeO5 sheet oriented in the (1, 0, 0) direction. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.07 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. Inmore »« less
Materials Data on MnIn2O4 by Materials Project

Dataset The Materials Project

MnIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–O bond lengths are 2.13 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. O2- is bonded to one Mn2+ and three equivalent In3+ atoms to form a mixture ofmore »« less

Similar Records