Materials Data on BaMo2C4O17 by Materials Project

Abstract

BaMo2C4O17 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.24 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.64 Å. In the second Mo site, Mo is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.69 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.47 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.48 Å. In the third C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the fourth C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Mo and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to one Mo and one C atom. In the third O site, O is bonded in a distorted linear geometry to one Ba and one Mo atom. In the fourth O site, O is bonded in a distorted linear geometry to one Ba and one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a water-like geometry to two Mo atoms. In the eighth O site, O is bonded in a water-like geometry to two Mo atoms. In the ninth O site, O is bonded in a single-bond geometry to one Mo and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Mo and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the thirteenth O site, O is bonded in a single-bond geometry to two equivalent Ba and one C atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one C atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one C and one O atom. The O–O bond length is 1.47 Å. In the sixteenth O site, O is bonded in a distorted water-like geometry to one C and one O atom. The O–O bond length is 1.45 Å. In the seventeenth O site, O is bonded to two equivalent Ba and two O atoms to form distorted corner-sharing OBa2O2 tetrahedra.