Materials Data on Er5(MoO6)2 by Materials Project

doi:10.17188/1663034

Title: Materials Data on Er5(MoO6)2 by Materials Project

Dataset
Other Related Research

Abstract

Er5(MoO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, an edgeedge with one ErO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with six ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Er–O bond distances ranging from 2.28–2.39 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, corners with two equivalent MoO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with two equivalent MoO6 octahedra, and edges with six ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Er–O bond distances ranging from 2.29–2.45 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. Themore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-1105166

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; Er5(MoO6)2; Er-Mo-O

OSTI Identifier:: 1663034

DOI:: https://doi.org/10.17188/1663034

Citation Formats


                    The Materials Project. Materials Data on Er5(MoO6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663034.

Copy to clipboard


                    The Materials Project. Materials Data on Er5(MoO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663034

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Er5(MoO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663034.  https://www.osti.gov/servlets/purl/1663034. Pub date:Fri Jul 17 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1663034,

  title        = {Materials Data on Er5(MoO6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er5(MoO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, an edgeedge with one ErO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with six ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Er–O bond distances ranging from 2.28–2.39 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, corners with two equivalent MoO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with two equivalent MoO6 octahedra, and edges with six ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Er–O bond distances ranging from 2.29–2.45 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.26 Å) and four longer (2.34 Å) Er–O bond lengths. Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–O bond distances ranging from 1.96–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Mo+4.50+ atom to form a mixture of distorted corner and edge-sharing OEr3Mo tetrahedra. In the second O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Er3+ and two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Er3+ and two equivalent Mo+4.50+ atoms.},

  doi          = {10.17188/1663034},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1663034

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Er5(NiTe)2 by Materials Project

Dataset The Materials Project

Er5Ni2Te2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to three Ni and four equivalent Te atoms. There are two shorter (2.79 Å) and one longer (2.86 Å) Er–Ni bond lengths. There are two shorter (3.31 Å) and two longer (3.35 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.79 Å) and one longer (2.91 Å) Er–Ni bond lengths.more »« less
Materials Data on Er5(CoTe)2 by Materials Project

Dataset The Materials Project

Er5Co2Te2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a distorted square co-planar geometry to two Co and two equivalent Te atoms. There are one shorter (2.90 Å) and one longer (3.18 Å) Er–Co bond lengths. Both Er–Te bond lengths are 3.17 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to three Co and three equivalent Te atoms. There are two shorter (2.79 Å) and one longer (2.90 Å) Er–Co bond lengths. There are one shorter (3.13more »« less
Materials Data on Er5(In2Ni)2 by Materials Project

Dataset The Materials Project

Er5Ni2In4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.20 Å) and four longer (3.31 Å) Er–In bond lengths. In the second Er site, Er is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. There are two shorter (2.89 Å) and two longer (2.90 Å) Er–Ni bond lengths. There are a spread of Er–In bond distances ranging from 3.21–3.34 Å. In the third Ermore »« less
Materials Data on Er5(ReO6)2 by Materials Project

Dataset The Materials Project

Er5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, an edgeedge with one ErO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Er–O bond distances ranging from 2.26–2.41 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. Theremore »« less
Materials Data on Er5(Ge5Ir2)2 by Materials Project

Dataset The Materials Project

Er5Ir4Ge10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Ge atoms. All Er–Ir bond lengths are 3.22 Å. There are eight shorter (2.97 Å) and four longer (3.36 Å) Er–Ge bond lengths. In the second Er site, Er is bonded to four equivalent Ir and eight Ge atoms to form face-sharing ErGe8Ir4 cuboctahedra. All Er–Ir bond lengths are 3.12 Å. There are a spread of Er–Ge bond distances ranging from 2.93–3.08 Å. Inmore »« less

Similar Records