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Title: Materials Data on Na4Sr2TiP4 by Materials Project

Abstract

Na4Sr2TiP4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 3.06–3.36 Å. In the second Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with two equivalent TiP4 tetrahedra, corners with eight NaP4 trigonal pyramids, and an edgeedge with one TiP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.87–3.22 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with two equivalent TiP4 tetrahedra, corners with eight NaP4 trigonal pyramids, and an edgeedge with one TiP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.89–3.18 Å. In the fourth Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with two equivalent TiP4 tetrahedra, corners with eight NaP4 trigonal pyramids, and an edgeedge with one TiP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.91–3.23 Å. Theremore » are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sr–P bond distances ranging from 3.09–3.57 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sr–P bond distances ranging from 3.05–3.53 Å. Ti4+ is bonded to four P3- atoms to form TiP4 tetrahedra that share corners with six NaP4 trigonal pyramids and edges with three NaP4 trigonal pyramids. There are a spread of Ti–P bond distances ranging from 2.38–2.45 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Sr2+, and one Ti4+ atom. In the second P3- site, P3- is bonded in a 1-coordinate geometry to four Na1+, four Sr2+, and one Ti4+ atom. In the third P3- site, P3- is bonded in a 1-coordinate geometry to four Na1+, three Sr2+, and one Ti4+ atom. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to four Na1+, three Sr2+, and one Ti4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1221155
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; Na4Sr2TiP4; Na-P-Sr-Ti
OSTI Identifier:
1734168
DOI:
https://doi.org/10.17188/1734168

Citation Formats

The Materials Project. Materials Data on Na4Sr2TiP4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734168.
The Materials Project. Materials Data on Na4Sr2TiP4 by Materials Project. United States. doi:https://doi.org/10.17188/1734168
The Materials Project. 2020. "Materials Data on Na4Sr2TiP4 by Materials Project". United States. doi:https://doi.org/10.17188/1734168. https://www.osti.gov/servlets/purl/1734168. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1734168,
title = {Materials Data on Na4Sr2TiP4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4Sr2TiP4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 3.06–3.36 Å. In the second Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with two equivalent TiP4 tetrahedra, corners with eight NaP4 trigonal pyramids, and an edgeedge with one TiP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.87–3.22 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with two equivalent TiP4 tetrahedra, corners with eight NaP4 trigonal pyramids, and an edgeedge with one TiP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.89–3.18 Å. In the fourth Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with two equivalent TiP4 tetrahedra, corners with eight NaP4 trigonal pyramids, and an edgeedge with one TiP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.91–3.23 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sr–P bond distances ranging from 3.09–3.57 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sr–P bond distances ranging from 3.05–3.53 Å. Ti4+ is bonded to four P3- atoms to form TiP4 tetrahedra that share corners with six NaP4 trigonal pyramids and edges with three NaP4 trigonal pyramids. There are a spread of Ti–P bond distances ranging from 2.38–2.45 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Sr2+, and one Ti4+ atom. In the second P3- site, P3- is bonded in a 1-coordinate geometry to four Na1+, four Sr2+, and one Ti4+ atom. In the third P3- site, P3- is bonded in a 1-coordinate geometry to four Na1+, three Sr2+, and one Ti4+ atom. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to four Na1+, three Sr2+, and one Ti4+ atom.},
doi = {10.17188/1734168},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}