Materials Data on K4Np3H8Cl7O10 by Materials Project

Abstract

K4Np3H8O10Cl7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.74 Å) and one longer (3.01 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.12–3.36 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.80–3.29 Å. There are a spread of K–Cl bond distances ranging from 3.13–3.42 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of K–O bond distances ranging from 2.77–3.08 Å. There are a spread of K–Cl bond distances ranging from 3.14–3.29 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of K–O bond distances ranging from 2.90–3.35 Å. There are a spread of K–Cl bond distances ranging from 3.21–3.66 Å. There are three inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Np–O bond distances ranging from 1.83–2.62 Å. There are a spread of Np–Cl bond distances ranging from 2.81–2.89 Å. In the second Np5+ site, Np5+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Np–O bond distances ranging from 1.87–2.53 Å. There are a spread of Np–Cl bond distances ranging from 2.82–2.89 Å. In the third Np5+ site, Np5+ is bonded in a 2-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Np–O bond distances ranging from 1.83–2.58 Å. There are a spread of Np–Cl bond distances ranging from 2.80–2.90 Å. 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 0.99 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 0.99 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 1.00 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 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Np5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Np5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Np5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Np5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two Np5+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+, one Np5+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Np5+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Np5+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Np5+ and two H1+ atoms. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two K1+ and two equivalent Np5+ atoms to form distorted edge-sharing ClK2Np2 trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Np5+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Np5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Np5+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Np5+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Np5+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two K1+ and one Np5+ atom.