DOI: 10.17188/1263495
title: Materials Data on NaCa2ScZn2(SiO3)6 by Materials Project

description: NaCa2ScZn2(SiO3)6 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.85 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.23 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- 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 2.09–2.21 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two ZnO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent ScO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sc3+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Sc3+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom.