DOI: 10.17188/1287795
title: Materials Data on KCaCrH10C6O17 by Materials Project

description: KCaCrH8(C3O8)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KCaCrH8(C3O8)2 framework. In the KCaCrH8(C3O8)2 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.37 Å. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.81 Å. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are six 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 (1.24 Å) and one longer (1.30 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 (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C3+ site, C3+ 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 fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C3+ site, C3+ 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. There are eight 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.97 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+, one Ca2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ca2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one C3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr3+, and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cr3+, and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cr3+, and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.