Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on SbPS4 by Materials Project

Abstract

SbPS4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two SbPS4 ribbons oriented in the (1, 0, 0) direction. there are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.08 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.09 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.08 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids thatmore » share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.09 Å. In the fifth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.10 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.09 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the fifth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the sixth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the tenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the fourteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the sixteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the seventeenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the eighteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the nineteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the twenty-first S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the twenty-second S2- site, S2- is bonded in a distorted single-bond geometry to two Sb3+ and one P5+ atom. In the twenty-third S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-572597
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; SbPS4; P-S-Sb
OSTI Identifier:
1276415
DOI:
https://doi.org/10.17188/1276415

Citation Formats

The Materials Project. Materials Data on SbPS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276415.
Copy to clipboard
The Materials Project. Materials Data on SbPS4 by Materials Project. United States. doi:https://doi.org/10.17188/1276415
Copy to clipboard
The Materials Project. 2020. "Materials Data on SbPS4 by Materials Project". United States. doi:https://doi.org/10.17188/1276415. https://www.osti.gov/servlets/purl/1276415. Pub date:Fri May 29 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1276415,
title = {Materials Data on SbPS4 by Materials Project},
author = {The Materials Project},
abstractNote = {SbPS4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two SbPS4 ribbons oriented in the (1, 0, 0) direction. there are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.08 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.09 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.08 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.09 Å. In the fifth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.10 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.09 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the fifth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the sixth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the tenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the fourteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the sixteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the seventeenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the eighteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the nineteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the twenty-first S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the twenty-second S2- site, S2- is bonded in a distorted single-bond geometry to two Sb3+ and one P5+ atom. In the twenty-third S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom.},
doi = {10.17188/1276415},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 29 00:00:00 EDT 2020},
month = {Fri May 29 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1276415
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: