Materials Data on K8Gd3Si12ClO34 by Materials Project

Abstract

K8Gd3Si12O34Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.75–3.21 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.34 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–3.26 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–3.06 Å. In the sixth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–3.05 Å. In the seventh K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.72–3.10 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.42 Å. In the second Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.42 Å. In the third Gd site, Gd is bonded to six O atoms to form GdO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.30–2.33 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra 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 1.60–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two K, one Gd, and one Si atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two K, one Gd, and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the twenty-first O site, O is bonded in a linear geometry to one K and two Si atoms. In the twenty-second O site, O is bonded in a linear geometry to one K and two Si atoms. In the twenty-third O site, O is bonded in a 1-coordinate geometry to three K, one Gd, and one Si atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to three K, one Gd, and one Si atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to three K and one Cl atom. The O–Cl bond length is 1.61 Å. In the twenty-sixth O site, O is bonded in a T-shaped geometry to three K atoms. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two Gd and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two Gd and one Si atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirty-third O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. Cl is bonded in a single-bond geometry to one O atom.