DOI: 10.17188/1705598
title: Materials Data on K3VMo3C2O19 by Materials Project

description: K3VMo3C2O19 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.74–3.29 Å. In the second 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 2.65–3.12 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.56 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.44 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.51 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.30 Å. There are two 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. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the third O site, O is bonded in a water-like geometry to two K atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two K and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a water-like geometry to one K and one O atom. In the sixth O site, O is bonded in a 4-coordinate geometry to four Mo atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one V and two Mo atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and two Mo atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two K, one V, and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one K, one V, and one C atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one V and two Mo atoms. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one K and two Mo atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one V and one Mo atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one K and one Mo atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three K and one Mo atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one V atom.