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

Title: Materials Data on Na4Ca2SnP4 by Materials Project

Abstract

Na4Ca2SnP4 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 3-coordinate geometry to three P3- atoms. There are a spread of Na–P bond distances ranging from 2.87–3.10 Å. In the second Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with three equivalent CaP5 square pyramids, corners with two equivalent SnP4 tetrahedra, corners with eight NaP4 trigonal pyramids, an edgeedge with one CaP5 square pyramid, and an edgeedge with one SnP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.82–3.16 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with three equivalent CaP5 square pyramids, corners with two equivalent SnP4 tetrahedra, corners with eight NaP4 trigonal pyramids, an edgeedge with one CaP5 square pyramid, and an edgeedge with one SnP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.84–3.08 Å. In the fourth Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share a cornercorner with onemore » CaP5 square pyramid, corners with two equivalent SnP4 tetrahedra, corners with eight NaP4 trigonal pyramids, edges with two equivalent CaP5 square pyramids, and an edgeedge with one SnP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.91–3.20 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five P3- atoms to form distorted CaP5 square pyramids that share corners with two equivalent CaP5 square pyramids, a cornercorner with one SnP4 tetrahedra, corners with seven NaP4 trigonal pyramids, edges with two equivalent SnP4 tetrahedra, and edges with four NaP4 trigonal pyramids. There are a spread of Ca–P bond distances ranging from 2.93–3.25 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ca–P bond distances ranging from 2.89–3.35 Å. Sn4+ is bonded to four P3- atoms to form SnP4 tetrahedra that share a cornercorner with one CaP5 square pyramid, corners with six NaP4 trigonal pyramids, edges with two equivalent CaP5 square pyramids, and edges with three NaP4 trigonal pyramids. There are a spread of Sn–P bond distances ranging from 2.50–2.55 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to four Na1+, two Ca2+, and one Sn4+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to three Na1+, three Ca2+, and one Sn4+ atom. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four Na1+, three Ca2+, and one Sn4+ atom. In the fourth P3- site, P3- is bonded in a 7-coordinate geometry to four Na1+, two equivalent Ca2+, and one Sn4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1221212
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; Na4Ca2SnP4; Ca-Na-P-Sn
OSTI Identifier:
1652599
DOI:
https://doi.org/10.17188/1652599

Citation Formats

The Materials Project. Materials Data on Na4Ca2SnP4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652599.
The Materials Project. Materials Data on Na4Ca2SnP4 by Materials Project. United States. doi:https://doi.org/10.17188/1652599
The Materials Project. 2020. "Materials Data on Na4Ca2SnP4 by Materials Project". United States. doi:https://doi.org/10.17188/1652599. https://www.osti.gov/servlets/purl/1652599. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652599,
title = {Materials Data on Na4Ca2SnP4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4Ca2SnP4 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 3-coordinate geometry to three P3- atoms. There are a spread of Na–P bond distances ranging from 2.87–3.10 Å. In the second Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with three equivalent CaP5 square pyramids, corners with two equivalent SnP4 tetrahedra, corners with eight NaP4 trigonal pyramids, an edgeedge with one CaP5 square pyramid, and an edgeedge with one SnP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.82–3.16 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with three equivalent CaP5 square pyramids, corners with two equivalent SnP4 tetrahedra, corners with eight NaP4 trigonal pyramids, an edgeedge with one CaP5 square pyramid, and an edgeedge with one SnP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.84–3.08 Å. In the fourth Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share a cornercorner with one CaP5 square pyramid, corners with two equivalent SnP4 tetrahedra, corners with eight NaP4 trigonal pyramids, edges with two equivalent CaP5 square pyramids, and an edgeedge with one SnP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.91–3.20 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five P3- atoms to form distorted CaP5 square pyramids that share corners with two equivalent CaP5 square pyramids, a cornercorner with one SnP4 tetrahedra, corners with seven NaP4 trigonal pyramids, edges with two equivalent SnP4 tetrahedra, and edges with four NaP4 trigonal pyramids. There are a spread of Ca–P bond distances ranging from 2.93–3.25 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ca–P bond distances ranging from 2.89–3.35 Å. Sn4+ is bonded to four P3- atoms to form SnP4 tetrahedra that share a cornercorner with one CaP5 square pyramid, corners with six NaP4 trigonal pyramids, edges with two equivalent CaP5 square pyramids, and edges with three NaP4 trigonal pyramids. There are a spread of Sn–P bond distances ranging from 2.50–2.55 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to four Na1+, two Ca2+, and one Sn4+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to three Na1+, three Ca2+, and one Sn4+ atom. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four Na1+, three Ca2+, and one Sn4+ atom. In the fourth P3- site, P3- is bonded in a 7-coordinate geometry to four Na1+, two equivalent Ca2+, and one Sn4+ atom.},
doi = {10.17188/1652599},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}