DOI: 10.17188/1751889
title: Materials Data on K2Mg3Zn2(Si2O5)6 by Materials Project

description: K2Mg3Zn2(Si2O5)6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are two shorter (3.05 Å) and ten longer (3.06 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are six shorter (3.05 Å) and six longer (3.06 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.04 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and edges with two equivalent MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three equivalent ZnO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.17 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There is two shorter (1.96 Å) and two longer (1.99 Å) Mg–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There is two shorter (1.97 Å) and two longer (2.01 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There is two shorter (1.97 Å) and two longer (2.01 Å) Zn–O bond length. There are ten 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 MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. The O–Si bond length is 1.65 Å. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. The O–Si bond length is 1.64 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. The O–Si bond length is 1.64 Å. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. The O–Si bond length is 1.65 Å. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.62 Å. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. The O–Si bond length is 1.64 Å. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one Si4+ atom. The O–Si bond length is 1.61 Å. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one Si4+ atom. The O–Zn bond length is 1.97 Å. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, one Zn2+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, one Zn2+, and one Si4+ atom. The O–Si bond length is 1.62 Å. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, one Zn2+, and one Si4+ atom. The O–Zn bond length is 2.01 Å. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mg2+, and one Si4+ atom.