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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3Si2PO8 by Materials Project

Na3Si2PO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–3.05 Å. In the third 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 2.24–2.37 Å. In the fourth Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.42 Å. In the fifth Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.42 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 2.24–2.37 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.72 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.72 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.72 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.72 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.62 Å) and two longer (1.69 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.62 Å) and two longer (1.69 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.51 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one 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 3-coordinate geometry to two Na1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+, one Si4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one O2- atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Si4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+, one Si4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Si4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Si4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Si4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Si2PO8 by Materials Project

Na3Si2PO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first 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 2.27–2.66 Å. In the second 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 2.27–2.65 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.61 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with four SiO5 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. In the fifth Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.62 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent NaO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.60–2.23 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO5 tetrahedra and corners with two NaO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.58–1.72 Å. In the third Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent NaO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.60–2.23 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO5 tetrahedra and corners with two NaO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.58–1.72 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.62–1.70 Å. In the second P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.62–1.70 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.52 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.52 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Si4+, and one O2- atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Si4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Si4+, and one O2- atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Si4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Si4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Si4+, and one P5+ atom.

36 MATERIALS SCIENCE↗