DOI: 10.17188/1280106
title: Materials Data on K3Y3(BO3)4 by Materials Project

description: K3Y3(BO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.09 Å. In the second 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 2.67–3.25 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.85 Å. In the fourth 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 2.70–3.15 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.18 Å. In the sixth 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 2.67–3.15 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.77 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.70 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.18–2.46 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.80 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.24–2.45 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.59 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth 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 fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, two Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, two Y3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Y3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Y3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Y3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Y3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Y3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, two Y3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, two Y3+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Y3+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Y3+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Y3+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, two Y3+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, two Y3+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, two Y3+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Y3+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Y3+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Y3+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Y3+, and one B3+ atom.