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Title: Materials Data on Na2ZnGe2(HO2)4 by Materials Project

Abstract

Na2ZnGe2(HO2)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent ZnO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six GeO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.63 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six GeO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.45–2.59 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four NaO6 octahedra and corners with four GeO4more » tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. 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 five NaO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six NaO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. There is two shorter (1.75 Å) and two longer (1.82 Å) Ge–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, 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. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.75 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zn2+, one Ge4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three Na1+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ge4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zn2+, one Ge4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ge4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zn2+, one Ge4+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ge4+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zn2+, one Ge4+, and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-699457
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; Na2ZnGe2(HO2)4; Ge-H-Na-O-Zn
OSTI Identifier:
1285506
DOI:
https://doi.org/10.17188/1285506

Citation Formats

The Materials Project. Materials Data on Na2ZnGe2(HO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285506.
The Materials Project. Materials Data on Na2ZnGe2(HO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1285506
The Materials Project. 2020. "Materials Data on Na2ZnGe2(HO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1285506. https://www.osti.gov/servlets/purl/1285506. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1285506,
title = {Materials Data on Na2ZnGe2(HO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2ZnGe2(HO2)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent ZnO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six GeO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.63 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six GeO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.45–2.59 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four NaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. 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 five NaO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six NaO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. There is two shorter (1.75 Å) and two longer (1.82 Å) Ge–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, 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. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.75 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zn2+, one Ge4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three Na1+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ge4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zn2+, one Ge4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ge4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zn2+, one Ge4+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ge4+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zn2+, one Ge4+, and one H1+ atom.},
doi = {10.17188/1285506},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}