DOI: 10.17188/1711963
title: Materials Data on K4ZrC8O21 by Materials Project

description: K4ZrC8O21 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.23 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.72–3.28 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.20 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.70–3.10 Å. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.27 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one C atom. In the second O site, O is bonded in a single-bond geometry to one K and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.29 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two K, one Zr, and one C atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one O atom. The O–O bond length is 1.31 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one C atom. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to two K atoms. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two K, one Zr, and one C atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one C atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one C atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zr, and one C atom. In the twenty-first O site, O is bonded in a water-like geometry to two K atoms.