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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba5Er8Zn4O21 by Materials Project

Ba5Er8Zn4O21 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 2.67–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.86 Å) and eight longer (2.92 Å) Ba–O bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three ErO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with three equivalent ErO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.28–2.42 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with five ErO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Er–O bond distances ranging from 2.28–2.47 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four ErO7 pentagonal bipyramids, edges with three ErO7 pentagonal bipyramids, and a faceface with one ErO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.14 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 Er3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Er3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Er3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa4ErZn octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Er3+ atoms to form distorted corner-sharing OBa2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaEr2ZnO5 by Materials Project

BaEr2ZnO5 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 2.74–3.31 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with five ErO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one ErO7 pentagonal bipyramid. There are a spread of Er–O bond distances ranging from 2.29–2.36 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with four equivalent ErO7 pentagonal bipyramids, edges with three equivalent ErO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one ErO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Er–O bond distances ranging from 2.29–2.38 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent ErO7 pentagonal bipyramids, edges with three ErO7 pentagonal bipyramids, and a faceface with one ErO7 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 Er3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa3Er2Zn 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 Er3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Er3+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Er2Zn8O13 by Materials Project

Ba2Er2Zn8O13 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 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 3.01–3.33 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to five O2- atoms to form ErO5 square pyramids that share corners with eight ZnO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.06–2.26 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with ten ZnO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.20–2.30 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ErO6 octahedra, a cornercorner with one ErO5 square pyramid, and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.98 Å) and three longer (1.99 Å) Zn–O bond length. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ErO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ErO5 square pyramids and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.02 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ErO6 octahedra, corners with two equivalent ErO5 square pyramids, and corners with two ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ErO6 octahedra, a cornercorner with one ErO5 square pyramid, and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is three shorter (1.97 Å) and one longer (1.98 Å) Zn–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, one Er3+, and two Zn2+ atoms to form distorted OBa2ErZn2 trigonal bipyramids that share corners with two equivalent OZn4 tetrahedra and edges with two equivalent OBa2ErZn2 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Er3+, and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Er3+, and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one Er3+, and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the sixth O2- site, O2- is bonded in a tetrahedral geometry to four Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Er3+, and two Zn2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Er3+, and two Zn2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Er3+, and two Zn2+ atoms.

36 MATERIALS SCIENCE↗