DOI: 10.17188/1757130
title: Materials Data on K3Zr4Si12HO44 by Materials Project

description: (K3Zr4Si12HO41)2(O2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one trioxidane molecule and one K3Zr4Si12HO41 framework. In the K3Zr4Si12HO41 framework, there are three 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 2.77–2.96 Å. In the second 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 2.81–2.93 Å. In the third K site, K is bonded in a 7-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.77–2.88 Å. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.40 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.26 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.31 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 ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–53°. 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 SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–56°. 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 five O atoms to form SiO5 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Si–O bond distances ranging from 1.64–2.46 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–45°. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO5 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. 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 corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO5 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are forty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Si and one O atom. The O–O bond length is 2.08 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 2.00 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Zr, one Si, and one H atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one K and two Si atoms. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-fourth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the thirty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr, one Si, and one O atom. In the thirty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zr, one Si, and one O atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the thirty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom.