Materials Data on Ca2Y2Si4H2CO16 by Materials Project

Abstract

Ca2Y2Si4CH2O16 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.01 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.53 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Y3+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Y3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Y3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted 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 Y3+ and one Si4+ atom.