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

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 » 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.« less

Publication Date:
Other Number(s):
mp-1227267
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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.
The Materials Project. Materials Data on CaTm2(GeO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1729464
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
@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}
}