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Title: Materials Data on K2Na4Ge2O7 by Materials Project

Abstract

K2Na4Ge2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.96 Å. 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 2.76–3.35 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.26 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.08 Å. There are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.61 Å. In the third Na1+ site, Na1+ is bondedmore » in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.59 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.87 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three GeO4 tetrahedra and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. In the seventh Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three GeO4 tetrahedra and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.72 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.61 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.86 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.77–1.83 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.86 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, two Na1+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Na1+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two Na1+, and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Na1+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four Na1+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted octahedral geometry to one K1+, four Na1+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, three Na1+, and one Ge4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554107
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; K2Na4Ge2O7; Ge-K-Na-O
OSTI Identifier:
1267740
DOI:
10.17188/1267740

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2Na4Ge2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267740.
Persson, Kristin, & Project, Materials. Materials Data on K2Na4Ge2O7 by Materials Project. United States. doi:10.17188/1267740.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2Na4Ge2O7 by Materials Project". United States. doi:10.17188/1267740. https://www.osti.gov/servlets/purl/1267740. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1267740,
title = {Materials Data on K2Na4Ge2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2Na4Ge2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.96 Å. 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 2.76–3.35 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.26 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.08 Å. There are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.61 Å. In the third Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.59 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.87 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three GeO4 tetrahedra and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. In the seventh Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three GeO4 tetrahedra and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.72 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.61 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.86 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.77–1.83 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.86 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, two Na1+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Na1+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two Na1+, and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Na1+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four Na1+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted octahedral geometry to one K1+, four Na1+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, three Na1+, and one Ge4+ atom.},
doi = {10.17188/1267740},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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