Materials Data on Na(GeP)3 by Materials Project
NaGe3P3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Na1+ is bonded to five P3- atoms to form distorted NaP5 square pyramids that share corners with six equivalent GeP4 tetrahedra and edges with two equivalent NaP5 square pyramids. There are a spread of Na–P bond distances ranging from 2.96–3.14 Å. There are three inequivalent Ge+2.67+ sites. In the first Ge+2.67+ site, Ge+2.67+ is bonded in a water-like geometry to two equivalent P3- atoms. Both Ge–P bond lengths are 2.42 Å. In the second Ge+2.67+ site, Ge+2.67+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.39 Å) and two longer (2.41 Å) Ge–P bond lengths. In the third Ge+2.67+ site, Ge+2.67+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with six equivalent NaP5 square pyramids and corners with two equivalent GeP4 tetrahedra. There are a spread of Ge–P bond distances ranging from 2.34–2.36 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to one Na1+ and three Ge+2.67+ atoms to form distorted PNaGe3 trigonal pyramids that share corners with four equivalent PNa2Ge3 trigonal bipyramids and corners with two equivalent PNaGe3 trigonal pyramids. In the second P3- site, P3- is bonded in a distorted pentagonal planar geometry to two equivalent Na1+ and three Ge+2.67+ atoms. In the third P3- site, P3- is bonded to two equivalent Na1+ and three Ge+2.67+ atoms to form distorted PNa2Ge3 trigonal bipyramids that share corners with four equivalent PNaGe3 trigonal pyramids and edges with two equivalent PNa2Ge3 trigonal bipyramids.
- 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:
- 1731775
- Report Number(s):
- mp-1104707
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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