Materials Data on Ba4Tm6O13 by Materials Project

Abstract

Ba4Tm6O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.21 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.22 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.31 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.20 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.34 Å. There are twelve inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with four TmO5 trigonal bipyramids, and edges with three TmO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Tm–O bond distances ranging from 2.09–2.36 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four TmO6 octahedra and corners with two TmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Tm–O bond distances ranging from 2.15–2.39 Å. In the third Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with six TmO5 trigonal bipyramids, and an edgeedge with one TmO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Tm–O bond distances ranging from 2.10–2.33 Å. In the fourth Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with six TmO5 trigonal bipyramids, and an edgeedge with one TmO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Tm–O bond distances ranging from 2.10–2.33 Å. In the fifth Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four TmO6 octahedra and corners with two TmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Tm–O bond distances ranging from 2.16–2.41 Å. In the sixth Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with four TmO5 trigonal bipyramids, and edges with three TmO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tm–O bond distances ranging from 2.09–2.37 Å. In the seventh Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with four TmO5 trigonal bipyramids, and edges with three TmO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tm–O bond distances ranging from 2.09–2.36 Å. In the eighth Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four TmO6 octahedra and corners with two TmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Tm–O bond distances ranging from 2.16–2.41 Å. In the ninth Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with six TmO5 trigonal bipyramids, and an edgeedge with one TmO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Tm–O bond distances ranging from 2.10–2.33 Å. In the tenth Tm3+ site, Tm3+ is bonded to five O2- atoms to form TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with six TmO5 trigonal bipyramids, and an edgeedge with one TmO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Tm–O bond distances ranging from 2.10–2.33 Å. In the eleventh Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four TmO6 octahedra and corners with two TmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Tm–O bond distances ranging from 2.16–2.40 Å. In the twelfth Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with four TmO5 trigonal bipyramids, and edges with three TmO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Tm–O bond distances ranging from 2.09–2.36 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form distorted edge-sharing OTm4 trigonal pyramids. In the second O2- site, O2- is bonded to four Tm3+ atoms to form distorted edge-sharing OTm4 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the seventh O2- site, O2- is bonded to one Ba2+ and three Tm3+ atoms to form distorted OBaTm3 tetrahedra that share corners with four OBa4Tm2 octahedra, corners with four OBaTm3 tetrahedra, and an edgeedge with one OBaTm3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–69°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the tenth O2- site, O2- is bonded to one Ba2+ and three Tm3+ atoms to form distorted OBaTm3 tetrahedra that share corners with four OBa4Tm2 octahedra, corners with four OBaTm3 tetrahedra, and an edgeedge with one OBaTm3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–70°. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the nineteenth O2- site, O2- is bonded to one Ba2+ and three Tm3+ atoms to form distorted OBaTm3 tetrahedra that share corners with four OBa4Tm2 octahedra, corners with four OBaTm3 tetrahedra, and an edgeedge with one OBaTm3 tetrahedra. The corner-sharing octahedra tilt angles range from 25–70°. In the twentieth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-first O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twenty-second O2- site, O2- is bonded to one Ba2+ and three Tm3+ atoms to form distorted OBaTm3 tetrahedra that share corners with four OBa4Tm2 octahedra, corners with four OBaTm3 tetrahedra, and an edgeedge with one OBaTm3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–69°. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms.