DOI: 10.17188/1734138
title: Materials Data on Ba6Ca15Cu18Hg3O43 by Materials Project

description: Ba6Ca15Cu18Hg3O43 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.94 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.84 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.84 Å. There are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.43 Å) and four longer (2.60 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.58 Å. In the third Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.58 Å. In the fourth Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.49 Å) and four longer (2.55 Å) Ca–O bond lengths. In the fifth Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.54 Å. In the sixth Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.54 Å. In the seventh Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. All Ca–O bond lengths are 2.52 Å. In the eighth Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. All Ca–O bond lengths are 2.52 Å. There are nine inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. All Cu–O bond lengths are 1.93 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. All Cu–O bond lengths are 1.94 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. All Cu–O bond lengths are 1.93 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. All Cu–O bond lengths are 1.93 Å. In the sixth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 1.94 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the eighth Cu site, Cu is bonded in a rectangular see-saw-like geometry to five O atoms. There are four shorter (1.94 Å) and one longer (2.69 Å) Cu–O bond lengths. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a linear geometry to four O atoms. There are two shorter (2.06 Å) and two longer (2.74 Å) Hg–O bond lengths. In the second Hg site, Hg is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (2.05 Å) and one longer (2.63 Å) Hg–O bond lengths. There are twelve inequivalent O sites. In the first O site, O is bonded to two Ba, two Ca, and two Cu atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with nine OCa4Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–66°. In the second O site, O is bonded to two Ba, two Ca, and two Cu atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with nine OCa4Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–66°. In the third O site, O is bonded to two Ba, two Ca, and two Cu atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with eight OCa4Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–66°. In the fourth O site, O is bonded to four Ca and two Cu atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the fifth O site, O is bonded to four Ca and two Cu atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the sixth O site, O is bonded to four Ca and two Cu atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the seventh O site, O is bonded to four Ca and two Cu atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eighth O site, O is bonded to four Ca and two Cu atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the ninth O site, O is bonded to four Ca and two Cu atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the tenth O site, O is bonded in a 5-coordinate geometry to four Ba and one Hg atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to four Ba, one Cu, and one Hg atom. In the twelfth O site, O is bonded to two equivalent Ba and four Hg atoms to form distorted corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.