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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaMg3Si4O11F by Materials Project

NaMg3Si4O11F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.24–2.72 Å. The Na–F bond length is 2.30 Å. In the second 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 2.31–2.63 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.70 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.45 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.04 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent SiO4F trigonal bipyramids, an edgeedge with one MgO6 octahedra, and edges with three SiO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.99–2.35 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Mg–O bond distances ranging from 1.99–2.56 Å. The Mg–F bond length is 1.94 Å. In the sixth Mg2+ site, Mg2+ is bonded to four O2- and one F1- atom to form MgO4F trigonal bipyramids that share corners with three SiO4 tetrahedra and corners with two SiO4F trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.90–2.13 Å. The Mg–F bond length is 1.99 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4F trigonal bipyramid and corners with two SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- and one F1- atom to form SiO4F trigonal bipyramids that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO4F trigonal bipyramid, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Si–O bond distances ranging from 1.59–1.83 Å. The Si–F bond length is 1.72 Å. In the third Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with two SiO4F trigonal bipyramids, and edges with two equivalent MgO6 octahedra. There are a spread of Si–O bond distances ranging from 1.68–2.11 Å. In the fourth Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with two SiO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, and an edgeedge with one SiO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.68–1.76 Å. In the fifth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.56–1.66 Å. The Si–F bond length is 1.71 Å. In the sixth Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share a cornercorner with one MgO4F trigonal bipyramid and edges with two SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.82 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO3F tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and corners with two equivalent MgO4F trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.56–1.69 Å. In the eighth Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share corners with two SiO3F tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.67–1.87 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Mg2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two equivalent Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Si4+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Mg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg3Si4O11F by Materials Project

NaMg3Si4O11F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.27–2.78 Å. The Na–F bond length is 2.21 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.79 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.59 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.30 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO5F pentagonal pyramid, corners with four SiO4 tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one SiO4F trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.96–2.12 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO5F pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, corners with three SiO4F trigonal bipyramids, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.02–2.40 Å. In the fifth Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form distorted MgO5F pentagonal pyramids that share corners with two MgO5 trigonal bipyramids, corners with three SiO5 trigonal bipyramids, and edges with three SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.33 Å. The Mg–F bond length is 2.02 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Mg–O bond distances ranging from 1.91–2.47 Å. The Mg–F bond length is 2.52 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO5 trigonal bipyramid and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- and one F1- atom to form distorted SiO4F trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.59–2.05 Å. The Si–F bond length is 1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO5 trigonal bipyramids, corners with two SiO4F trigonal bipyramids, an edgeedge with one MgO5F pentagonal pyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share a cornercorner with one MgO5F pentagonal pyramid, corners with two SiO4 tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, corners with two MgO5 trigonal bipyramids, and an edgeedge with one SiO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.67–1.89 Å. In the fifth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one SiO4 tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one MgO5F pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.56–1.68 Å. The Si–F bond length is 1.70 Å. In the sixth Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share a cornercorner with one MgO5F pentagonal pyramid and edges with two SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.84 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO3F tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one MgO5F pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the eighth Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share a cornercorner with one MgO5F pentagonal pyramid, corners with two SiO3F tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.65–1.85 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and two equivalent Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Mg2+, and one Si4+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Mg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗