DOI: 10.17188/1287124
title: Materials Data on K3Ca2Mg10Si16(HO12)4 by Materials Project

description: K3Ca2Mg10Si16(HO12)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.39–2.80 Å. In the second 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 2.34–2.77 Å. Ca is bonded in a 7-coordinate geometry to one H and six O atoms. The Ca–H bond length is 2.24 Å. There are a spread of Ca–O bond distances ranging from 2.23–2.42 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 2.07 Å. There are a spread of Mg–O bond distances ranging from 1.89–2.34 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.40 Å. In the third Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.17 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.48 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.52 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si site, Si is bonded to four O atoms to form distorted SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiHO4 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.75 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 1.61–1.69 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 1.62–1.66 Å. In the fifth 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 1.58–1.68 Å. In the sixth Si site, Si is bonded to five O atoms to form distorted SiO5 trigonal bipyramids that share corners with two SiO4 tetrahedra and a cornercorner with one SiHO4 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.68–1.94 Å. In the seventh Si site, Si is bonded in a see-saw-like geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.69–1.82 Å. In the eighth Si site, Si is bonded to one H and four O atoms to form distorted SiHO4 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. The Si–H bond length is 1.61 Å. There are a spread of Si–O bond distances ranging from 1.68–1.76 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mg, and one Si atom. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one K, one Ca, one Si, and one O atom. The O–O bond length is 1.47 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted trigonal pyramidal geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Mg and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, one Mg, and two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one K, two Mg, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mg, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one O atom. The O–O bond length is 1.39 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one K and two Si atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one O atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, one Si, and one H atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Mg and two Si atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one K, two Mg, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom.