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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na6CaZr(SiO3)6 by Materials Project

Na6CaZr(SiO3)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.14 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–3.05 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and a faceface with one ZrO6 octahedra. There are three shorter (2.28 Å) and three longer (2.57 Å) Ca–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one CaO6 octahedra. There are three shorter (2.07 Å) and three longer (2.17 Å) Zr–O bond lengths. There are two 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 ZrO6 octahedra, corners with two equivalent CaO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Si4+ atom to form distorted corner-sharing ONa3Si trigonal pyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaZr2Si10O27 by Materials Project

Na2CaZr2Si10O27 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.38 Å) and two longer (2.48 Å) Na–O bond lengths. Ca is bonded to five O atoms to form distorted CaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent ZrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.44 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.03–2.22 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–51°. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.62 Å) and one longer (1.66 Å) Si–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2ZrSi2O9 by Materials Project

NaCa2ZrSi2O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.80 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.90 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ca–O bond distances ranging from 2.29–2.77 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.71 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.52 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five SiO4 tetrahedra, and edges with two equivalent CaO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Zr–O bond distances ranging from 1.98–2.26 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, a cornercorner with one ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with two ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with two equivalent CaO6 octahedra, corners with three ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–67°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ca, and two Si atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Ca, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one Si atom. In the sixth O site, O is bonded to two Na, one Ca, and one Zr atom to form distorted ONa2CaZr trigonal pyramids that share a cornercorner with one ONaCaZrSi trigonal pyramid and edges with two ONa2Ca2 tetrahedra. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ca, one Zr, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the eleventh O site, O is bonded to one Na, two Ca, and one Zr atom to form ONaCa2Zr tetrahedra that share corners with two equivalent ONa2Ca2 tetrahedra and edges with two ONaCaZrSi trigonal pyramids. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Ca, and two Zr atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Zr, and one Si atom. In the seventeenth O site, O is bonded to one Na, one Ca, one Zr, and one Si atom to form distorted ONaCaZrSi trigonal pyramids that share corners with two equivalent ONa2Ca2 tetrahedra, a cornercorner with one ONa2CaZr trigonal pyramid, and an edgeedge with one ONaCa2Zr tetrahedra. In the eighteenth O site, O is bonded to two Na and two Ca atoms to form ONa2Ca2 tetrahedra that share corners with two equivalent ONaCa2Zr tetrahedra, corners with two equivalent ONaCaZrSi trigonal pyramids, and an edgeedge with one ONa2CaZr trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaZr2Si10O27 by Materials Project

Na2CaZr2Si10O27 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.98 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.68 Å. Ca is bonded to five O atoms to form distorted CaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.46 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.02–2.22 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.02–2.22 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–52°. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.62 Å) and one longer (1.66 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zr, and one Si atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗