Materials Data on Er2TiO5 by Materials Project

doi:10.17188/1302628

Title: Materials Data on Er2TiO5 by Materials Project

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Abstract

Er2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with two equivalent ErO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with five ErO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.26–2.36 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with two equivalent ErO7 hexagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with seven ErO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.33–2.35 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four ErO7 hexagonal pyramids, corners with two equivalent TiO5 trigonal bipyramids, and edges with four ErO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded tomore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-774567

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; Er2TiO5; Er-O-Ti

OSTI Identifier:: 1302628

DOI:: https://doi.org/10.17188/1302628

Citation Formats


                    The Materials Project. Materials Data on Er2TiO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1302628.

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                    The Materials Project. Materials Data on Er2TiO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1302628

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                    The Materials Project. 2020.  
"Materials Data on Er2TiO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1302628.  https://www.osti.gov/servlets/purl/1302628. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1302628,

  title        = {Materials Data on Er2TiO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with two equivalent ErO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with five ErO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.26–2.36 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with two equivalent ErO7 hexagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with seven ErO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.33–2.35 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four ErO7 hexagonal pyramids, corners with two equivalent TiO5 trigonal bipyramids, and edges with four ErO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with fourteen OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with nine OEr4 tetrahedra and edges with five OEr2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with nine OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to two Er3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Ti2 tetrahedra.},

  doi          = {10.17188/1302628},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

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

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

}

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DOI: https://doi.org/10.17188/1302628

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Materials Data on Er2TiO5 by Materials Project

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Er2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form distorted ErO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent ErO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent ErO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Er–O bond distances ranging from 2.17–2.36 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent ErO6 pentagonal pyramids,more »« less
Materials Data on Er2TiO5 by Materials Project

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Er2TiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.42 Å. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.39 Å. In the third Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distancesmore »« less
Materials Data on Er2TiO5 by Materials Project

Dataset The Materials Project

Er2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.79–2.36 Å. In the second Er3+ site, Er3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.53–2.32 Å. In the third Er3+ site, Er3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging frommore »« less
Materials Data on Er2TiO5 by Materials Project

Dataset The Materials Project

Er2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six ErO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Er–O bond distances ranging from 2.28–2.31 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four ErO6 octahedra, corners withmore »« less
Materials Data on Er2TiO5 by Materials Project

Dataset The Materials Project

Er2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.16–2.51 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ti4+ atom. In the second O2- site, O2-more »« less

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