Materials Data on Na4Sr2TiP4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1734168· OSTI ID:1734168

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1734168
• Report Number(s): mp-1221155
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-P-Sr-Ti
Na4Sr2TiP4
crystal structure