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Title: Materials Data on Sr(PN2)2 by Materials Project

Abstract

Sr(PN2)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.57–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Sr–N bond distances ranging from 2.72–3.22 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.54–2.65 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.68–2.90 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.69–2.90 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.58–2.61 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bondedmore » to four N3- atoms to form corner-sharing PN4 tetrahedra. There is one shorter (1.57 Å) and three longer (1.65 Å) P–N bond length. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) P–N bond length. In the third P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.65 Å. In the fourth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.66 Å. In the fifth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) P–N bond length. In the sixth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) P–N bond length. In the seventh P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.66 Å. In the eighth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.66 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Sr2+ and two P5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+ and two P5+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and two P5+ atoms. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the eighth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and two P5+ atoms. In the ninth N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and two P5+ atoms. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to two Sr2+ and two P5+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to two Sr2+ and two P5+ atoms. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the fifteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two P5+ atoms.« less

Publication Date:
Other Number(s):
mp-645364
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; Sr(PN2)2; N-P-Sr
OSTI Identifier:
1280539
DOI:
10.17188/1280539

Citation Formats

The Materials Project. Materials Data on Sr(PN2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280539.
The Materials Project. Materials Data on Sr(PN2)2 by Materials Project. United States. doi:10.17188/1280539.
The Materials Project. 2020. "Materials Data on Sr(PN2)2 by Materials Project". United States. doi:10.17188/1280539. https://www.osti.gov/servlets/purl/1280539. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280539,
title = {Materials Data on Sr(PN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr(PN2)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.57–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Sr–N bond distances ranging from 2.72–3.22 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.54–2.65 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.68–2.90 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.69–2.90 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.58–2.61 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is one shorter (1.57 Å) and three longer (1.65 Å) P–N bond length. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) P–N bond length. In the third P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.65 Å. In the fourth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.66 Å. In the fifth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) P–N bond length. In the sixth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) P–N bond length. In the seventh P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.66 Å. In the eighth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.66 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Sr2+ and two P5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+ and two P5+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and two P5+ atoms. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the eighth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and two P5+ atoms. In the ninth N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and two P5+ atoms. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to two Sr2+ and two P5+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to two Sr2+ and two P5+ atoms. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the fifteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two P5+ atoms.},
doi = {10.17188/1280539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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