Materials Data on SrZrCdH8(C4O11)2 by Materials Project

Abstract

SrZrCdH8(C2O5)4O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four water molecules and one SrZrCdH8(C2O5)4 framework. In the SrZrCdH8(C2O5)4 framework, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.69 Å. Zr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.26 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.53 Å) Cd–O bond lengths. There are four inequivalent C+3.75+ sites. In the first C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four 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. 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 0.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Cd2+, and one C+3.75+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Cd2+, and one C+3.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+3.75+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+3.75+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C+3.75+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C+3.75+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C+3.75+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C+3.75+ atom.