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Title: Materials Data on NaZn4H6SClO16 by Materials Project

Abstract

NaZn4H6SO16Cl crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaZn4H6SO16Cl sheet oriented in the (0, 0, 1) direction. Na is bonded in a 7-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.58–3.03 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.34 Å. In the second Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.49 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.40 Å. Inmore » the fourth Zn site, Zn is bonded to three O and one Cl atom to form corner-sharing ZnClO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is one shorter (1.99 Å) and two longer (2.00 Å) Zn–O bond length. The Zn–Cl bond length is 2.21 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Zn and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one Na and one S atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. Both O–O bond lengths are 1.31 Å. In the twelfth O site, O is bonded in a water-like geometry to one Na and one O atom. In the thirteenth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.30 Å. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. The O–O bond length is 1.29 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. Cl is bonded in a single-bond geometry to one Zn atom.« less

Publication Date:
Other Number(s):
mp-1205165
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; NaZn4H6SClO16; Cl-H-Na-O-S-Zn
OSTI Identifier:
1665642
DOI:
https://doi.org/10.17188/1665642

Citation Formats

The Materials Project. Materials Data on NaZn4H6SClO16 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1665642.
The Materials Project. Materials Data on NaZn4H6SClO16 by Materials Project. United States. doi:https://doi.org/10.17188/1665642
The Materials Project. 2019. "Materials Data on NaZn4H6SClO16 by Materials Project". United States. doi:https://doi.org/10.17188/1665642. https://www.osti.gov/servlets/purl/1665642. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1665642,
title = {Materials Data on NaZn4H6SClO16 by Materials Project},
author = {The Materials Project},
abstractNote = {NaZn4H6SO16Cl crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaZn4H6SO16Cl sheet oriented in the (0, 0, 1) direction. Na is bonded in a 7-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.58–3.03 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.34 Å. In the second Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.49 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.40 Å. In the fourth Zn site, Zn is bonded to three O and one Cl atom to form corner-sharing ZnClO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is one shorter (1.99 Å) and two longer (2.00 Å) Zn–O bond length. The Zn–Cl bond length is 2.21 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Zn and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one Na and one S atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. Both O–O bond lengths are 1.31 Å. In the twelfth O site, O is bonded in a water-like geometry to one Na and one O atom. In the thirteenth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.30 Å. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. The O–O bond length is 1.29 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. Cl is bonded in a single-bond geometry to one Zn atom.},
doi = {10.17188/1665642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}