Materials Data on Na5SrNbP4 by Materials Project
Na5SrNbP4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five P3- atoms to form distorted NaP5 square pyramids that share a cornercorner with one NbP4 tetrahedra, corners with seven NaP4 trigonal pyramids, edges with two equivalent NaP5 square pyramids, edges with two equivalent NbP4 tetrahedra, and edges with four NaP4 trigonal pyramids. There are a spread of Na–P bond distances ranging from 3.06–3.31 Å. In the second 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 3.02–3.29 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with five equivalent NaP5 square pyramids, corners with two equivalent NbP4 tetrahedra, corners with eight NaP4 trigonal pyramids, and an edgeedge with one NbP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.87–3.09 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 NaP5 square pyramid, corners with two equivalent NbP4 tetrahedra, corners with eight NaP4 trigonal pyramids, edges with two equivalent NaP5 square pyramids, and an edgeedge with one NbP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.88–3.07 Å. In the fifth Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share a cornercorner with one NaP5 square pyramid, corners with two equivalent NbP4 tetrahedra, corners with eight NaP4 trigonal pyramids, edges with two equivalent NaP5 square pyramids, and an edgeedge with one NbP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.92–3.10 Å. Sr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sr–P bond distances ranging from 3.02–3.56 Å. Nb5+ is bonded to four P3- atoms to form NbP4 tetrahedra that share a cornercorner with one NaP5 square pyramid, corners with six NaP4 trigonal pyramids, edges with two equivalent NaP5 square pyramids, and edges with three NaP4 trigonal pyramids. There are a spread of Nb–P bond distances ranging from 2.39–2.43 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to five Na1+, two equivalent Sr2+, and one Nb5+ atom. In the second P3- site, P3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Sr2+, and one Nb5+ atom. In the third P3- site, P3- is bonded in a 8-coordinate geometry to six Na1+, one Sr2+, and one Nb5+ atom. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to six Na1+, one Sr2+, and one Nb5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1679312
- Report Number(s):
- mp-1220783
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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