DOI: 10.17188/1286224
title: Materials Data on K4ZrH10C8O21 by Materials Project

description: K4ZrC8H10O21 crystallizes in the monoclinic P2_1/c 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 one H1+ and eight O2- atoms. The K–H bond length is 2.91 Å. There are a spread of K–O bond distances ranging from 2.59–3.38 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of K–H bond distances ranging from 2.67–2.91 Å. There are a spread of K–O bond distances ranging from 2.75–3.28 Å. In the third 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 2.70–3.26 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.09 Å. Zr4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.24 Å. There are eight 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 (1.24 Å) and one longer (1.30 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 (1.24 Å) and one longer (1.29 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 (1.24 Å) and one longer (1.30 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 (1.23 Å) and one longer (1.32 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 (1.23 Å) and one longer (1.28 Å) C–O bond length. In the sixth C3+ site, C3+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. In the seventh C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the eighth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are ten 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zr4+, and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Zr4+, and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one C3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Zr4+, and one C3+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Zr4+, and one C3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one C3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Zr4+, and one C3+ atom.