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Title: Materials Data on YNiSO7 by Materials Project

Abstract

YNiSO7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two YNiSO7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.63 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.63 Å. Ni is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.86–2.55 Å. S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.51–1.65 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y, one Ni, and one S atom. The O–S bond length is 1.65 Å. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y, one Ni, and one S atom. The O–Ni bond length is 2.39 Å.more » In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one Ni atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one Ni atom. The O–Ni bond length is 1.86 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Y and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Y and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to one Y and two equivalent Ni atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to one Y and two equivalent Ni atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one Y and one S atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Y and one S atom. The O–S bond length is 1.51 Å. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Ni and one S atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Ni and one S atom. The O–S bond length is 1.53 Å.« less

Publication Date:
Other Number(s):
mp-1178832
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; YNiSO7; Ni-O-S-Y
OSTI Identifier:
1729533
DOI:
https://doi.org/10.17188/1729533

Citation Formats

The Materials Project. Materials Data on YNiSO7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729533.
The Materials Project. Materials Data on YNiSO7 by Materials Project. United States. doi:https://doi.org/10.17188/1729533
The Materials Project. 2019. "Materials Data on YNiSO7 by Materials Project". United States. doi:https://doi.org/10.17188/1729533. https://www.osti.gov/servlets/purl/1729533. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1729533,
title = {Materials Data on YNiSO7 by Materials Project},
author = {The Materials Project},
abstractNote = {YNiSO7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two YNiSO7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.63 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.63 Å. Ni is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.86–2.55 Å. S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.51–1.65 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y, one Ni, and one S atom. The O–S bond length is 1.65 Å. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y, one Ni, and one S atom. The O–Ni bond length is 2.39 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one Ni atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one Ni atom. The O–Ni bond length is 1.86 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Y and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Y and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to one Y and two equivalent Ni atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to one Y and two equivalent Ni atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one Y and one S atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Y and one S atom. The O–S bond length is 1.51 Å. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Ni and one S atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Ni and one S atom. The O–S bond length is 1.53 Å.},
doi = {10.17188/1729533},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}