Materials Data on KNaSr8(BO3)6 by Materials Project

Abstract

KNaSr8(BO3)6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.08 Å. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.65–3.16 Å. There are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.67 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.66 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.99 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.71 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.73 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two 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 one shorter (1.38 Å) and two 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 (1.39 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. There is one shorter (1.37 Å) and two longer (1.41 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.41 Å) B–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Sr2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Sr2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Sr2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Sr2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, four Sr2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, four Sr2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Na1+, three Sr2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, four Sr2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, four Sr2+, and one B3+ atom.