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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3B2PO5F4 by Materials Project

Na3B2PO5F4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.29 Å) and two longer (2.60 Å) Na–O bond lengths. There are two shorter (2.51 Å) and two longer (2.92 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.44 Å) and two longer (2.57 Å) Na–O bond lengths. Both Na–F bond lengths are 2.41 Å. In the third Na1+ site, Na1+ is bonded to four O2- and four F1- atoms to form distorted NaO4F4 hexagonal bipyramids that share corners with two equivalent NaO4F4 hexagonal bipyramids, corners with two equivalent BO2F2 tetrahedra, edges with two equivalent BO2F2 tetrahedra, and edges with two equivalent PO4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) Na–O bond lengths. There are two shorter (2.37 Å) and two longer (2.72 Å) Na–F bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two O2- and two equivalent F1- atoms to form BO2F2 tetrahedra that share corners with two equivalent NaO4F4 hexagonal bipyramids, a cornercorner with one BO2F2 tetrahedra, and a cornercorner with one PO4 tetrahedra. There is one shorter (1.43 Å) and one longer (1.49 Å) B–O bond length. Both B–F bond lengths are 1.45 Å. In the second B3+ site, B3+ is bonded to two O2- and two equivalent F1- atoms to form BO2F2 tetrahedra that share a cornercorner with one BO2F2 tetrahedra, a cornercorner with one PO4 tetrahedra, and edges with two equivalent NaO4F4 hexagonal bipyramids. There is one shorter (1.41 Å) and one longer (1.47 Å) B–O bond length. Both B–F bond lengths are 1.46 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BO2F2 tetrahedra and edges with two equivalent NaO4F4 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one B3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Na1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3B2PO5F4 by Materials Project

Na3B2PO5F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. There are a spread of Na–F bond distances ranging from 2.36–2.84 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. There are a spread of Na–F bond distances ranging from 2.51–2.79 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.93 Å. There are a spread of Na–F bond distances ranging from 2.32–2.77 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two O2- and two F1- atoms to form BO2F2 tetrahedra that share a cornercorner with one BO2F2 tetrahedra and a cornercorner with one PO4 tetrahedra. There is one shorter (1.42 Å) and one longer (1.47 Å) B–O bond length. There is one shorter (1.44 Å) and one longer (1.48 Å) B–F bond length. In the second B3+ site, B3+ is bonded to two O2- and two F1- atoms to form BO2F2 tetrahedra that share a cornercorner with one BO2F2 tetrahedra and a cornercorner with one PO4 tetrahedra. There is one shorter (1.44 Å) and one longer (1.48 Å) B–O bond length. There is one shorter (1.43 Å) and one longer (1.46 Å) B–F bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BO2F2 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one B3+, and one P5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+ and one B3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Na1+ and one B3+ atom.

36 MATERIALS SCIENCE↗