Materials Data on K2InSi4HO11 by Materials Project
K2InSi4HO11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.18 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 2.78–2.94 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.28 Å. In the fourth 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 2.89–3.00 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of In–O bond distances ranging from 2.15–2.23 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one In3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one In3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, two equivalent In3+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent In3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one Si4+ atom.