Materials Data on NaYH8(CO3)4 by Materials Project

Abstract

NaYC4H6O11H2O crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of four water molecules and one NaYC4H6O11 framework. In the NaYC4H6O11 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.48–2.65 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.54 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.52 Å. There are eight inequivalent C3+ sites. In the first C3+ site, C3+ 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 second C3+ site, C3+ 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 third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ 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 fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the sixth C3+ site, C3+ 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 seventh C3+ site, C3+ 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 eighth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are twelve 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. In the third 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 fourth 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 fifth 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 sixth 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 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 O2- atom. The H–O bond length is 1.00 Å. In the ninth 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 tenth 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 eleventh 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 twelfth 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 twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Y3+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Na1+, one Y3+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Y3+, and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Y3+, and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C3+ atom. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Y3+, and one C3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C3+ atom. In the twenty-second O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms.