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Title: Materials Data on Na2Sr3P4 by Materials Project

Abstract

Na2Sr3P4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five P2- atoms to form distorted NaP5 square pyramids that share corners with four SrP6 octahedra, corners with two equivalent NaP5 square pyramids, and faces with four SrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Na–P bond distances ranging from 2.92–3.30 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six P2- atoms. There are a spread of Na–P bond distances ranging from 2.98–3.12 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P2- atoms to form SrP6 octahedra that share corners with four SrP6 octahedra, corners with two equivalent NaP5 square pyramids, edges with three SrP6 octahedra, a faceface with one SrP6 octahedra, and faces with two equivalent NaP5 square pyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Sr–P bond distances ranging from 3.12–3.18 Å. In the second Sr2+ site, Sr2+ is bonded to six P2- atoms to form SrP6 octahedra that share corners with fourmore » SrP6 octahedra, corners with two equivalent NaP5 square pyramids, edges with three SrP6 octahedra, a faceface with one SrP6 octahedra, and faces with two equivalent NaP5 square pyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Sr–P bond distances ranging from 3.13–3.17 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are a spread of Sr–P bond distances ranging from 3.00–3.11 Å. There are four inequivalent P2- sites. In the first P2- site, P2- is bonded in a 9-coordinate geometry to three Na1+, five Sr2+, and one P2- atom. The P–P bond length is 2.27 Å. In the second P2- site, P2- is bonded in a 8-coordinate geometry to two Na1+, five Sr2+, and one P2- atom. The P–P bond length is 2.31 Å. In the third P2- site, P2- is bonded in a 8-coordinate geometry to three Na1+, four Sr2+, and one P2- atom. The P–P bond length is 2.28 Å. In the fourth P2- site, P2- is bonded in a 8-coordinate geometry to three Na1+, four Sr2+, and one P2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1221315
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; Na2Sr3P4; Na-P-Sr
OSTI Identifier:
1681708
DOI:
https://doi.org/10.17188/1681708

Citation Formats

The Materials Project. Materials Data on Na2Sr3P4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681708.
The Materials Project. Materials Data on Na2Sr3P4 by Materials Project. United States. doi:https://doi.org/10.17188/1681708
The Materials Project. 2020. "Materials Data on Na2Sr3P4 by Materials Project". United States. doi:https://doi.org/10.17188/1681708. https://www.osti.gov/servlets/purl/1681708. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1681708,
title = {Materials Data on Na2Sr3P4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Sr3P4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five P2- atoms to form distorted NaP5 square pyramids that share corners with four SrP6 octahedra, corners with two equivalent NaP5 square pyramids, and faces with four SrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Na–P bond distances ranging from 2.92–3.30 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six P2- atoms. There are a spread of Na–P bond distances ranging from 2.98–3.12 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P2- atoms to form SrP6 octahedra that share corners with four SrP6 octahedra, corners with two equivalent NaP5 square pyramids, edges with three SrP6 octahedra, a faceface with one SrP6 octahedra, and faces with two equivalent NaP5 square pyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Sr–P bond distances ranging from 3.12–3.18 Å. In the second Sr2+ site, Sr2+ is bonded to six P2- atoms to form SrP6 octahedra that share corners with four SrP6 octahedra, corners with two equivalent NaP5 square pyramids, edges with three SrP6 octahedra, a faceface with one SrP6 octahedra, and faces with two equivalent NaP5 square pyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Sr–P bond distances ranging from 3.13–3.17 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are a spread of Sr–P bond distances ranging from 3.00–3.11 Å. There are four inequivalent P2- sites. In the first P2- site, P2- is bonded in a 9-coordinate geometry to three Na1+, five Sr2+, and one P2- atom. The P–P bond length is 2.27 Å. In the second P2- site, P2- is bonded in a 8-coordinate geometry to two Na1+, five Sr2+, and one P2- atom. The P–P bond length is 2.31 Å. In the third P2- site, P2- is bonded in a 8-coordinate geometry to three Na1+, four Sr2+, and one P2- atom. The P–P bond length is 2.28 Å. In the fourth P2- site, P2- is bonded in a 8-coordinate geometry to three Na1+, four Sr2+, and one P2- atom.},
doi = {10.17188/1681708},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}