DOE OSTI2020
BaSr3(ZrSe3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.83 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.16–3.46 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.23–3.39 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.23–3.46 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.79 Å. In the second Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.78 Å. In the third Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.60–2.78 Å. In the fourth Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.78 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent Sr2+, and two equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, and two equivalent Zr4+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and three Zr4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Zr4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Zr4+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Zr4+ atoms. In the ninth Se2- site, Se2- is bonded to four Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids. In the tenth Se2- site, Se2- is bonded to four Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and one Zr4+ atom. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and one Zr4+ atom.