Materials Data on Ba14U2Fe4S25O by Materials Project

Abstract

Ba14U2Fe4S25O crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.58 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.57 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.32 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.59 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.59 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.56 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.48 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.49 Å. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to five S2- and one O2- atom to form corner-sharing US5O octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.60 Å) and one longer (2.68 Å) U–S bond lengths. The U–O bond length is 2.16 Å. In the second U6+ site, U6+ is bonded to five S2- and one O2- atom to form corner-sharing US5O octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.60 Å) and one longer (2.68 Å) U–S bond lengths. The U–O bond length is 2.19 Å. In the third U6+ site, U6+ is bonded to five S2- and one O2- atom to form distorted corner-sharing US5O octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.61 Å) and one longer (2.68 Å) U–S bond lengths. The U–O bond length is 2.13 Å. In the fourth U6+ site, U6+ is bonded to five S2- and one O2- atom to form corner-sharing US5O octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.61 Å) and one longer (2.68 Å) U–S bond lengths. The U–O bond length is 2.16 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.27 Å) and two longer (2.40 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Fe–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one U6+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one U6+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the ninth S2- site, S2- is bonded to four Ba2+ and one Fe3+ atom to form distorted SBa4Fe trigonal bipyramids that share corners with two SBa4U2 octahedra, a cornercorner with one SBa4Fe trigonal bipyramid, and an edgeedge with one SBa4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. In the tenth S2- site, S2- is bonded to four Ba2+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SBa4Fe trigonal bipyramids. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one U6+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one U6+ atom. In the thirteenth S2- site, S2- is bonded to four equivalent Ba2+ and two U6+ atoms to form distorted corner-sharing SBa4U2 octahedra. In the fourteenth S2- site, S2- is bonded to four equivalent Ba2+ and two U6+ atoms to form distorted corner-sharing SBa4U2 octahedra. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two U6+ atoms.