Materials Data on NaCa9ScZn9(SiO3)20 by Materials Project

Abstract

NaCa9ScZn9(SiO3)20 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.79 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.74 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are four shorter (2.10 Å) and two longer (2.13 Å) Sc–O bond lengths. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.28 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.19 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ZnO6 octahedra. There are four shorter (2.11 Å) and two longer (2.19 Å) Zn–O bond lengths. In the fourth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ZnO6 octahedra. There are four shorter (2.11 Å) and two longer (2.19 Å) Zn–O bond lengths. In the fifth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.19 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 three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Sc, and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Sc, one Zn, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zn, and one Si atom. In the sixth O site, O is bonded to one Ca, two Zn, and one Si atom to form distorted corner-sharing OCaZn2Si trigonal pyramids. In the seventh O site, O is bonded in a 4-coordinate geometry to one Ca, one Sc, one Zn, and one Si atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twelfth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Zn, and one Si atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the eighteenth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the nineteenth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the twentieth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twenty-fourth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the twenty-fifth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the thirtieth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids.