Materials Data on HfCdC6O17 by Materials Project

Abstract

HfCdC6O17 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four HfCdC6O17 sheets oriented in the (0, 1, 0) direction. Hf is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.94 Å. Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.38–2.52 Å. There are six 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 (1.30 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 (1.29 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 (1.24 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 (1.24 Å) and one longer (1.28 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one C atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Hf and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cd atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Hf and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom.