Materials Data on Na5Ca4(SiO3)6 by Materials Project

Abstract

Na5Ca4(SiO3)6 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.75 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.68 Å. In the third 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 2.43–2.92 Å. In the fourth 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 2.52–2.89 Å. In the fifth 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 2.52–3.02 Å. There are four inequivalent Ca sites. In the first 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 2.29–2.80 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ca–O bond distances ranging from 2.30–2.63 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 2.30–2.75 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with six SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. There are six 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 CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.62–1.69 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 and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.68 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, a cornercorner with one CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifth 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 SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the sixth 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 SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Ca and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Na and two Si atoms. In the third O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 5-coordinate geometry to four Na and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ca, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Ca, and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to three Na and two Si atoms. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the tenth O site, O is bonded in a 5-coordinate geometry to two Na, two Ca, and one Si atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Na and two Si atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na, one Ca, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and two Si atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Na, one Ca, and one Si atom. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Na, one Ca, and one Si atom. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the eighteenth O site, O is bonded in a distorted linear geometry to two Na, one Ca, and two Si atoms.