DOI: 10.17188/1700094
title: Materials Data on Ca5Si6W5O17 by Materials Project

description: (W)4Ca5WSi6O17 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of sixteen tungsten molecules and one Ca5WSi6O17 framework. In the Ca5WSi6O17 framework, there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.75 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.61 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.87 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.52 Å. W+3.20+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.13 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 corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 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 two SiO4 tetrahedra and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si+1.33+ site, Si+1.33+ is bonded to four O2- 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 fourth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 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 two equivalent CaO6 pentagonal pyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the sixth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one Si+1.33+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Si+1.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si+1.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si+1.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si+1.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si+1.33+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+1.33+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si+1.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si+1.33+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si+1.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si+1.33+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si+1.33+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si+1.33+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+1.33+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+1.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si+1.33+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one W+3.20+, and one Si+1.33+ atom.