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DOE OSTI2020

Materials Data on Pr12Si5Se28 by Materials Project

Pr12Si5Se28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.94–3.21 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.21 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.19 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.93–3.63 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.22 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.94–3.21 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.32 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.92–3.34 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.93–3.32 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.01–3.31 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.94–3.33 Å. In the twelfth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.01–3.32 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.26–2.31 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.26–2.32 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.27–2.32 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.26–2.32 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.50–2.59 Å. There are twenty-eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the second Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the third Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the fourth Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the eighteenth Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with four SePr3Si tetrahedra, corners with two SePr4 trigonal pyramids, and an edgeedge with one SePr4 trigonal pyramid. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the twentieth Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with four SePr3Si tetrahedra, corners with two SePr4 trigonal pyramids, and an edgeedge with one SePr4 trigonal pyramid. In the twenty-first Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with four SePr3Si tetrahedra and corners with two SePr4 trigonal pyramids. In the twenty-second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the twenty-third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ and one Si4+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the twenty-sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the twenty-eighth Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with four SePr3Si tetrahedra and edges with two SePr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr12Si5Se28 by Materials Project

Pr12Si5Se28 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.89–3.26 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.95–3.22 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.95–3.25 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.48 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.90–3.47 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.41 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.91–3.55 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.18 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.50 Å) and three longer (2.62 Å) Si–Se bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Si–Se bond lengths are 2.29 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.23 Å) and three longer (2.34 Å) Si–Se bond lengths. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.24 Å) and three longer (2.31 Å) Si–Se bond lengths. In the sixth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.46 Å) and three longer (2.73 Å) Si–Se bond lengths. In the seventh Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.25 Å) and three longer (2.31 Å) Si–Se bond lengths. In the eighth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.29 Å) and one longer (2.30 Å) Si–Se bond lengths. In the ninth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.23 Å) and three longer (2.32 Å) Si–Se bond lengths. In the tenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.30 Å) Si–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SePr3Si trigonal pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with two SePr3Si tetrahedra and corners with two equivalent SePr4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the ninth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the tenth Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the eleventh Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the twelfth Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fourteenth Se2- site, Se2- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the twenty-first Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form corner-sharing SePr3Si tetrahedra. In the twenty-second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the twenty-third Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one Si4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗