Materials Data on CaTm2(GeO3)4 by Materials Project

doi:10.17188/1729464

Title: Materials Data on CaTm2(GeO3)4 by Materials Project

Dataset
Other Related Research

Abstract

CaTm2(GeO3)4 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.29 Å) and two longer (2.56 Å) Ca–O bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.18 Å) and two longer (2.42 Å) Tm–O bond lengths. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.41 Å) Tm–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent TmO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Ge–O bond distances ranging from 1.73–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ge4+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1227267

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; CaTm2(GeO3)4; Ca-Ge-O-Tm

OSTI Identifier:: 1729464

DOI:: https://doi.org/10.17188/1729464

Citation Formats


                    The Materials Project. Materials Data on CaTm2(GeO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729464.

Copy to clipboard


                    The Materials Project. Materials Data on CaTm2(GeO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729464

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CaTm2(GeO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729464.  https://www.osti.gov/servlets/purl/1729464. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1729464,

  title        = {Materials Data on CaTm2(GeO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaTm2(GeO3)4 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.29 Å) and two longer (2.56 Å) Ca–O bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.18 Å) and two longer (2.42 Å) Tm–O bond lengths. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.41 Å) Tm–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent TmO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Ge–O bond distances ranging from 1.73–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tm3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Tm3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Ge4+ atom.},

  doi          = {10.17188/1729464},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1729464

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CeMn2(GeO3)4 (SG:125) 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 Dy2Cu(GeO3)4 by Materials Project

Dataset The Materials Project

Dy2Cu(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.59 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2-more »« less
Materials Data on Er2Cu(GeO3)4 by Materials Project

Dataset The Materials Project

Er2Cu(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with six GeO4 tetrahedra, edges with two equivalent ErO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.23–2.55 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra thatmore »« less
Materials Data on Ho2Cu(GeO3)4 by Materials Project

Dataset The Materials Project

Ho2Cu(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with six GeO4 tetrahedra, edges with two equivalent HoO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.24–2.57 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra thatmore »« less
Materials Data on Na2Cu3(GeO3)4 by Materials Project

Dataset The Materials Project

Na2Cu3(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.02 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bondmore »« less

Similar Records