DOI: 10.17188/1721873
title: Materials Data on K8Nd3(Si4O11)3 by Materials Project

description: K8Nd3(Si4O11)3 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 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.81–2.97 Å. In the second 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 2.79–2.99 Å. In the third 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 2.65–2.96 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.71–2.86 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 2.75–3.21 Å. In the sixth 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 2.59–3.30 Å. In the seventh K site, K is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.70–2.89 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 2.62–3.02 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.48 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.49 Å. In the third Nd site, Nd is bonded to six O atoms to form NdO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.34–2.39 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 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 sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. 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 NdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 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 1.61–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the eleventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are thirty-three inequivalent O sites. In the first O site, O is bonded in a distorted 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 1-coordinate geometry to two K, one Nd, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K, one Nd, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two K, one Nd, and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K, one Nd, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. 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 2-coordinate geometry to one K and two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two K, one Nd, and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Nd and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Nd and one Si atom. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two K, one Nd, and one Si atom. In the twenty-ninth O site, O is bonded in a linear geometry to two Si atoms. In the thirtieth O site, O is bonded in a linear geometry to one K and two Si atoms. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the thirty-third O site, O is bonded in a T-shaped geometry to three K atoms.