DOI: 10.17188/1704542
title: Materials Data on K3Al3Si3(WO3)4 by Materials Project

description: (W)3K6W5Al6Si6O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of three tungsten molecules and one K6W5Al6Si6O24 framework. In the K6W5Al6Si6O24 framework, there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.95 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.38 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.01 Å. In the fourth K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.87 Å. In the fifth K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.87 Å. In the sixth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.00 Å. There are five inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a distorted single-bond geometry to one O2- atom. The W–O bond length is 2.24 Å. In the second W2+ site, W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.30 Å. In the third W2+ site, W2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) W–O bond lengths. In the fourth W2+ site, W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.39 Å. In the fifth W2+ site, W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.42 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.82 Å. There are six inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. In the third Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fifth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. In the sixth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Al3+, and one Si+1.33+ atom.