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Title: Materials Data on PrSiAs3 by Materials Project

Abstract

PrSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Pr–As bond distances ranging from 3.07–3.37 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Pr–As bond distances ranging from 3.07–3.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.39 Å. In the second Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.40 Å. There are six inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one Pr3+ and three Si4+ atoms. In the second As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one Pr3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four Pr3+ and one Si4+more » atom to form a mixture of distorted edge and corner-sharing AsPr4Si trigonal bipyramids. In the fourth As+2.33- site, As+2.33- is bonded to four Pr3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsPr4Si trigonal bipyramids. In the fifth As+2.33- site, As+2.33- is bonded in a distorted hexagonal planar geometry to four Pr3+ and two equivalent As+2.33- atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) As–As bond lengths. In the sixth As+2.33- site, As+2.33- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent As+2.33- atoms.« less

Publication Date:
Other Number(s):
mp-1202224
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; PrSiAs3; As-Pr-Si
OSTI Identifier:
1653767
DOI:
https://doi.org/10.17188/1653767

Citation Formats

The Materials Project. Materials Data on PrSiAs3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1653767.
The Materials Project. Materials Data on PrSiAs3 by Materials Project. United States. doi:https://doi.org/10.17188/1653767
The Materials Project. 2019. "Materials Data on PrSiAs3 by Materials Project". United States. doi:https://doi.org/10.17188/1653767. https://www.osti.gov/servlets/purl/1653767. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1653767,
title = {Materials Data on PrSiAs3 by Materials Project},
author = {The Materials Project},
abstractNote = {PrSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Pr–As bond distances ranging from 3.07–3.37 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Pr–As bond distances ranging from 3.07–3.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.39 Å. In the second Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.40 Å. There are six inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one Pr3+ and three Si4+ atoms. In the second As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one Pr3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four Pr3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsPr4Si trigonal bipyramids. In the fourth As+2.33- site, As+2.33- is bonded to four Pr3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsPr4Si trigonal bipyramids. In the fifth As+2.33- site, As+2.33- is bonded in a distorted hexagonal planar geometry to four Pr3+ and two equivalent As+2.33- atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) As–As bond lengths. In the sixth As+2.33- site, As+2.33- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent As+2.33- atoms.},
doi = {10.17188/1653767},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}