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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba5Tm8Zn4O21 by Materials Project

Ba5Tm8Zn4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.85 Å) and eight longer (2.91 Å) Ba–O bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with three TmO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent TmO7 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.26–2.41 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent TmO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with five TmO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.27–2.45 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four TmO7 pentagonal bipyramids, edges with three TmO7 pentagonal bipyramids, and a faceface with one TmO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Tm3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Tm3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Tm3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa4TmZn octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tm3+ atoms to form distorted corner-sharing OBa2Tm4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTm2ZnO5 by Materials Project

BaTm2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.30 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with five TmO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one TmO7 pentagonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.28–2.35 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with four equivalent TmO7 pentagonal bipyramids, edges with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one TmO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.27–2.37 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent TmO7 pentagonal bipyramids, edges with three TmO7 pentagonal bipyramids, and a faceface with one TmO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Tm3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa3Tm2Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Tm3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Tm3+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Tm2Zn8O13 by Materials Project

Ba2Tm2Zn8O13 is Chalcostibite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.35 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.00 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to five O2- atoms to form TmO5 square pyramids that share corners with eight ZnO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.07–2.26 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with ten ZnO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.20–2.33 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one TmO6 octahedra, corners with two equivalent TmO5 square pyramids, and corners with five ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zn–O bond distances ranging from 1.96–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TmO6 octahedra, a cornercorner with one TmO5 square pyramid, and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent TmO6 octahedra and corners with five ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are three shorter (1.97 Å) and one longer (2.05 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Zn–O bond length. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one TmO6 octahedra, corners with two equivalent TmO5 square pyramids, and corners with five ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Zn–O bond distances ranging from 1.97–2.04 Å. In the sixth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.93 Å) Zn–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Tm3+, and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Tm3+, and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Tm3+, and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Tm3+, and two Zn2+ atoms. In the seventh O2- site, O2- is bonded to one Ba2+, one Tm3+, and two Zn2+ atoms to form distorted OBaTmZn2 tetrahedra that share corners with six OZn4 tetrahedra and an edgeedge with one OBaTmZn2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Tm3+, and two Zn2+ atoms. In the ninth O2- site, O2- is bonded to one Ba2+, one Tm3+, and two Zn2+ atoms to form distorted OBaTmZn2 tetrahedra that share corners with six OZn4 tetrahedra and an edgeedge with one OBaTmZn2 tetrahedra.

36 MATERIALS SCIENCE↗