DOI: 10.17188/1287287
title: Materials Data on Na3CaSc3Zn(SiO3)8 by Materials Project

description: Na3CaSc3Zn(SiO3)8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.78 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ZnO6 pentagonal pyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.33 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 pentagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ScO6 pentagonal pyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.27 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 pentagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ScO6 pentagonal pyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.27 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ScO6 pentagonal pyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.42 Å. There are four 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 ZnO6 pentagonal pyramid, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one ScO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 pentagonal pyramid, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one ScO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 pentagonal pyramid, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one ScO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 pentagonal pyramid, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Sc3+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to one Na1+, two Sc3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing ONaSc2Si trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sc3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sc3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sc3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sc3+, one Zn2+, and one Si4+ atom.