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Title: Materials Data on PC2S2N3 by Materials Project

Abstract

C2PN3S2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight C2PN3S2 clusters. In four of the C2PN3S2 clusters, there are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.22 Å. The C–S bond length is 1.56 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.22 Å. The C–S bond length is 1.56 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.22 Å. The C–S bond length is 1.56 Å. In the fifth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.22 Å. The C–S bond length is 1.56 Å.more » In the sixth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. There are three inequivalent P5+ sites. In the first 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 1.60–1.67 Å. In the second 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 1.60–1.67 Å. 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 1.60–1.67 Å. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the ninth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the sixth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In four of the C2PN3S2 clusters, there are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the fifth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the sixth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. There are three inequivalent P5+ sites. In the first 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 1.60–1.65 Å. In the second 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 1.59–1.65 Å. 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 1.60–1.66 Å. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a linear geometry to one C4+ and one P5+ atom. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the ninth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the sixth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-680326
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; PC2S2N3; C-N-P-S
OSTI Identifier:
1283596
DOI:
https://doi.org/10.17188/1283596

Citation Formats

The Materials Project. Materials Data on PC2S2N3 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1283596.
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The Materials Project. Materials Data on PC2S2N3 by Materials Project. United States. doi:https://doi.org/10.17188/1283596
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The Materials Project. 2016. "Materials Data on PC2S2N3 by Materials Project". United States. doi:https://doi.org/10.17188/1283596. https://www.osti.gov/servlets/purl/1283596. Pub date:Sun Jul 03 00:00:00 EDT 2016
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@article{osti_1283596,
title = {Materials Data on PC2S2N3 by Materials Project},
author = {The Materials Project},
abstractNote = {C2PN3S2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight C2PN3S2 clusters. In four of the C2PN3S2 clusters, there are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.22 Å. The C–S bond length is 1.56 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.22 Å. The C–S bond length is 1.56 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.22 Å. The C–S bond length is 1.56 Å. In the fifth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.22 Å. The C–S bond length is 1.56 Å. In the sixth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. There are three inequivalent P5+ sites. In the first 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 1.60–1.67 Å. In the second 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 1.60–1.67 Å. 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 1.60–1.67 Å. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the ninth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the sixth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In four of the C2PN3S2 clusters, there are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the fifth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the sixth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. There are three inequivalent P5+ sites. In the first 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 1.60–1.65 Å. In the second 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 1.59–1.65 Å. 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 1.60–1.66 Å. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a linear geometry to one C4+ and one P5+ atom. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the ninth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the sixth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1283596},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {7}
}
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DOI: https://doi.org/10.17188/1283596
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