Materials Data on Na4Ga3Si3NO14 by Materials Project
(Na4Ga3Si3O14)2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two ammonia molecules and one Na4Ga3Si3O14 framework. In the Na4Ga3Si3O14 framework, there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two GaO4 tetrahedra, corners with two SiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.67 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.51 Å. In the third Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.36 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.77 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.37 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.58 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.36 Å. In the eighth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.51 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–2.02 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three SiO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There is one shorter (1.82 Å) and three longer (1.83 Å) Ga–O bond length. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra and a cornercorner with one GaO5 trigonal bipyramid. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra, a cornercorner with one GaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There is three shorter (1.64 Å) and one longer (1.70 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four GaO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two GaO4 tetrahedra and a cornercorner with one GaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two GaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one GaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.51 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ga3+, one Si4+, and one O2- atom. The O–O bond length is 1.52 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.48 Å. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ga3+, and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Ga3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one O2- 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:
- 1284771
- Report Number(s):
- mp-695020
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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