Materials Data on BaNaNdSi2O7 by Materials Project
NaBaNdSi2O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra, edges with two equivalent NdO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.54 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.16 Å. Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with five SiO4 tetrahedra, an edgeedge with one NdO7 pentagonal bipyramid, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.55 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NdO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Nd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ba2+, one Nd3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Nd3+, and one Si4+ 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:
- 1270835
- Report Number(s):
- mp-559384
- Country of Publication:
- United States
- Language:
- English
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