Materials Data on Ba3NaCaY(C2O7)3 by Materials Project

Abstract

NaBa3CaY(C2O7)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.01 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.19 Å. Ca is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.61 Å. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.58 Å. There are six 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 1.29–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the fourth 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 1.27–1.31 Å. In the fifth 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 1.27–1.32 Å. In the sixth 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 1.27–1.31 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Ba, one Ca, and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two Ba, and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba, one Y, and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, two Ba, and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Ba, one Y, and one C atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba, one Ca, and one C atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Ba, one Ca, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ba, one Y, and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Na, two Ba, and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one C atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one C atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ba, one Y, and one C atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one C atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Ba, one Ca, and two O atoms. There is one shorter (1.36 Å) and one longer (1.41 Å) O–O bond length. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one Ba, one Ca, and one O atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Ba, one Ca, and one O atom.