Materials Data on TlV3CdCu4O13 by Materials Project

doi:10.17188/1738140

Title: Materials Data on TlV3CdCu4O13 by Materials Project

Dataset
Other Related Research

Abstract

V3Cu4CdTlO13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–76°. There are a spread of V–O bond distances ranging from 1.69–1.94 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent CuO6 octahedra, and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–66°. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atomsmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1208185

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; TlV3CdCu4O13; Cd-Cu-O-Tl-V

OSTI Identifier:: 1738140

DOI:: https://doi.org/10.17188/1738140

Citation Formats


                    The Materials Project. Materials Data on TlV3CdCu4O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738140.

Copy to clipboard


                    The Materials Project. Materials Data on TlV3CdCu4O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738140

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on TlV3CdCu4O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738140.  https://www.osti.gov/servlets/purl/1738140. Pub date:Fri May 01 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1738140,

  title        = {Materials Data on TlV3CdCu4O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V3Cu4CdTlO13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–76°. There are a spread of V–O bond distances ranging from 1.69–1.94 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent CuO6 octahedra, and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–66°. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five VO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, an edgeedge with one CdO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two equivalent CuO6 octahedra, corners with four VO4 tetrahedra, an edgeedge with one CdO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cu–O bond distances ranging from 1.95–2.24 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.07 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.24–2.51 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.28 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one V5+, two equivalent Cu2+, and one Cd2+ atom to form distorted corner-sharing OVCdCu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Cd2+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Cd2+, and three equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, two Cu2+, and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one V5+, one Cu2+, and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and three Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, two Cu2+, and one Cd2+ atom. In the ninth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Cu2+ atoms.},

  doi          = {10.17188/1738140},

  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/10.17188/1738140

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