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Title: Materials Data on Sr2ScNiPO3 by Materials Project

Abstract

Sr2ScO3NiP crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NiP sheet oriented in the (0, 0, 1) direction and one Sr2ScO3 sheet oriented in the (0, 0, 1) direction. In the NiP sheet, Ni2+ is bonded to four equivalent P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 trigonal pyramids. All Ni–P bond lengths are 2.25 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Ni2+ atoms. In the Sr2ScO3 sheet, there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sr–O bond lengths are 2.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.90 Å. Sc3+ is bonded to five O2- atoms to form corner-sharing ScO5 square pyramids. There are one shorter (1.98 Å) and four longer (2.07 Å) Sc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Sc3+ atoms. In the second O2- site, O2-more » is bonded to five equivalent Sr2+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OSr5Sc octahedra. The corner-sharing octahedral tilt angles are 12°.« less

Authors:
Publication Date:
Other Number(s):
mp-1189201
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; Sr2ScNiPO3; Ni-O-P-Sc-Sr
OSTI Identifier:
1663607
DOI:
https://doi.org/10.17188/1663607

Citation Formats

The Materials Project. Materials Data on Sr2ScNiPO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663607.
The Materials Project. Materials Data on Sr2ScNiPO3 by Materials Project. United States. doi:https://doi.org/10.17188/1663607
The Materials Project. 2019. "Materials Data on Sr2ScNiPO3 by Materials Project". United States. doi:https://doi.org/10.17188/1663607. https://www.osti.gov/servlets/purl/1663607. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1663607,
title = {Materials Data on Sr2ScNiPO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2ScO3NiP crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NiP sheet oriented in the (0, 0, 1) direction and one Sr2ScO3 sheet oriented in the (0, 0, 1) direction. In the NiP sheet, Ni2+ is bonded to four equivalent P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 trigonal pyramids. All Ni–P bond lengths are 2.25 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Ni2+ atoms. In the Sr2ScO3 sheet, there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sr–O bond lengths are 2.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.90 Å. Sc3+ is bonded to five O2- atoms to form corner-sharing ScO5 square pyramids. There are one shorter (1.98 Å) and four longer (2.07 Å) Sc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OSr5Sc octahedra. The corner-sharing octahedral tilt angles are 12°.},
doi = {10.17188/1663607},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}