Materials Data on Rb3NbH4(C2O5)3 by Materials Project
Rb3NbH4(C2O5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.06 Å. There are a spread of Rb–O bond distances ranging from 2.88–3.21 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.44 Å. Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.24 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 (1.23 Å) and one longer (1.31 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 (1.24 Å) and one longer (1.31 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 (1.25 Å) and one longer (1.29 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 (1.24 Å) and one longer (1.30 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 0.98 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Nb5+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Nb5+, and one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Rb1+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one C3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one C3+ atom.