Materials Data on Si2H2O3 by Materials Project

Abstract

Si2H2O3 is beta Sn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Si2H2O3 clusters. there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.77–1.83 Å. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.93 Å. In the third Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.03 Å. In the fourth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–1.88 Å. In the fifth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.67 Å) and one longer (1.80 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–1.90 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.71–2.04 Å. In the eighth Si4+ site, Si4+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (1.69 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded in a tetrahedral geometry to one H1- and three O2- atoms. The Si–H bond length is 1.47 Å. There is two shorter (1.62 Å) and one longer (1.73 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.95 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third 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 fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.04 Å. In the sixth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh 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 eighth H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the tenth 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 fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Si4+ and one H1- atom.