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Title: Materials Data on K3TbGe3(HO5)2 by Materials Project

Abstract

K3TbGe3(HO5)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.71 Å) and two longer (3.07 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.22 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.21–2.36 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TbO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Ge–O bond distances ranging from 1.72–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TbO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles rangemore » from 42–47°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Tb3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, one Tb3+, one Ge4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ge4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Tb3+, and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-1194662
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; K3TbGe3(HO5)2; Ge-H-K-O-Tb
OSTI Identifier:
1663924
DOI:
https://doi.org/10.17188/1663924

Citation Formats

The Materials Project. Materials Data on K3TbGe3(HO5)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663924.
The Materials Project. Materials Data on K3TbGe3(HO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663924
The Materials Project. 2019. "Materials Data on K3TbGe3(HO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663924. https://www.osti.gov/servlets/purl/1663924. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1663924,
title = {Materials Data on K3TbGe3(HO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3TbGe3(HO5)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.71 Å) and two longer (3.07 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.22 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.21–2.36 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TbO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Ge–O bond distances ranging from 1.72–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TbO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Tb3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, one Tb3+, one Ge4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ge4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Tb3+, and one Ge4+ atom.},
doi = {10.17188/1663924},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}