DOI: 10.17188/1183914
title: Materials Data on K3NdH6(C2O5)3 by Materials Project

description: K3NdH6(C2O5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.06 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form distorted edge-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.76–3.15 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.24 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.60 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 (1.26 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 (1.28 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 (1.26 Å) and one longer (1.29 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 (1.26 Å) and one longer (1.28 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 (1.26 Å) and one longer (1.27 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 (1.26 Å) and one longer (1.27 Å) C–O bond length. There are six 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 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Nd3+, and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one K1+, one Nd3+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three K1+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Nd3+, and one C3+ atom.