Materials Data on K9Li3Nd3(BO3)7 by Materials Project

Abstract

K9Li3Nd3(BO3)7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five 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 2.79–3.07 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.85 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.13 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.10 Å. In the fifth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share an edgeedge with one NdO8 hexagonal bipyramid. There are a spread of K–O bond distances ranging from 2.66–2.76 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.50 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share an edgeedge with one KO6 pentagonal pyramid. There are a spread of Nd–O bond distances ranging from 2.43–2.61 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.82 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, two Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Li1+, one Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, three Li1+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Li1+, one Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two Nd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Nd3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Li1+, one Nd3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Nd3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Li1+, one Nd3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Nd3+, and one B3+ atom.