cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1190899
title: Materials Data on KPt2Se3 by Materials Project

description: KPt2Se3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three KPt2Se3 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to three equivalent Se+1.67- atoms. All K–Se bond lengths are 3.51 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in an octahedral geometry to six equivalent Se+1.67- atoms. All Pt–Se bond lengths are 2.55 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent Se+1.67- atoms. All Pt–Se bond lengths are 2.48 Å. Se+1.67- is bonded to one K1+ and three Pt2+ atoms to form a mixture of distorted corner and edge-sharing SeKPt3 trigonal pyramids.
DOI: 10.17188/1190900
title: Materials Data on RbPt2Se3 by Materials Project

description: RbPt2Se3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three RbPt2Se3 sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 9-coordinate geometry to three equivalent Se+1.67- atoms. All Rb–Se bond lengths are 3.66 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in an octahedral geometry to six equivalent Se+1.67- atoms. All Pt–Se bond lengths are 2.55 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent Se+1.67- atoms. All Pt–Se bond lengths are 2.48 Å. Se+1.67- is bonded in a 4-coordinate geometry to one Rb1+ and three Pt2+ atoms.
DOI: 10.17188/1190901
title: Materials Data on Ge by Materials Project

description: Ge crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.71–2.96 Å. In the second Ge site, Ge is bonded to five Ge atoms to form a mixture of distorted edge and corner-sharing GeGe5 trigonal bipyramids. There are one shorter (2.61 Å) and two longer (2.64 Å) Ge–Ge bond lengths.
DOI: 10.17188/1190902
title: Materials Data on BaSi6 by Materials Project

description: BaSi6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to eighteen Si atoms. There are a spread of Ba–Si bond distances ranging from 3.22–3.66 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.48 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to three equivalent Ba and four Si atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent Ba and four Si atoms. Both Si–Si bond lengths are 2.41 Å.
DOI: 10.17188/1190923
title: Materials Data on LuAu2F9 by Materials Project

description: LuAu2F9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.13–2.34 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.12–2.38 Å. There are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–1.99 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–1.99 Å. In the third Au3+ site, Au3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Au–F bond distances ranging from 1.93–2.69 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Lu3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Au3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two Au3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Au3+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms.
DOI: 10.17188/1190924
title: Materials Data on SnTe by Materials Project

description: SnTe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sn2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Sn–Te bond lengths are 3.38 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Sn2+ atoms.
DOI: 10.17188/1190925
title: Materials Data on TaTe5Pt by Materials Project

description: TaPtTe5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TaPtTe5 sheets oriented in the (0, 1, 0) direction. Ta5+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.87–2.94 Å. Pt5+ is bonded to six Te2- atoms to form edge-sharing PtTe6 octahedra. All Pt–Te bond lengths are 2.72 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt5+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt5+ atom.
DOI: 10.17188/1190926
title: Materials Data on PrP5O14 by Materials Project

description: PrP5O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.55 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.64 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.58 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.63 Å) P–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom.
DOI: 10.17188/1190927
title: Materials Data on Zr2Al3 by Materials Project

description: Zr2Al3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Zr is bonded in a 7-coordinate geometry to nine Al atoms. There are a spread of Zr–Al bond distances ranging from 2.88–3.21 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to six equivalent Zr and four equivalent Al atoms. There are two shorter (2.66 Å) and two longer (2.71 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to six equivalent Zr and four Al atoms. Both Al–Al bond lengths are 2.80 Å.
DOI: 10.17188/1190928
title: Materials Data on Sr2HoCu3(PbO4)2 by Materials Project

description: Pb2Sr2HoCu3O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.83 Å. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.40 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.36 Å) Cu–O bond lengths. Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are one shorter (2.19 Å) and four longer (2.71 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ho3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with four equivalent OSr4CuPb octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedral tilt angles are 20°.
DOI: 10.17188/1190929
title: Materials Data on Sr2ErCu3(PbO4)2 by Materials Project

description: Sr2ErCu3(PbO4)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.83 Å. Er3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Er–O bond lengths are 2.39 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.36 Å) Cu–O bond lengths. Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are one shorter (2.19 Å) and four longer (2.71 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Er3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with four equivalent OSr4CuPb octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedral tilt angles are 20°.
DOI: 10.17188/1190931
title: Materials Data on SiRh by Materials Project

description: RhSi is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rh4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.50–2.55 Å. Si4- is bonded in a 7-coordinate geometry to seven equivalent Rh4+ atoms.
DOI: 10.17188/1190932
title: Materials Data on Nd4Si2S3O7 by Materials Project

description: Nd4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) Nd–S bond lengths. There are four shorter (2.50 Å) and two longer (2.62 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.86 Å) and one longer (2.89 Å) Nd–S bond lengths. There are one shorter (2.40 Å) and two longer (2.52 Å) Nd–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SNd4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Nd3+ atoms. In the second S2- site, S2- is bonded to four equivalent Nd3+ and two equivalent O2- atoms to form distorted SNd4O2 octahedra that share corners with four equivalent SiO4 tetrahedra. Both S–O bond lengths are 3.25 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom.
DOI: 10.17188/1190933
title: Materials Data on Pr4Si2Se3O7 by Materials Project

description: Pr4Si2Se3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to three Se2- and six O2- atoms. There are one shorter (2.99 Å) and two longer (3.03 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.55–2.68 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.00 Å) and two longer (3.02 Å) Pr–Se bond lengths. There are one shorter (2.42 Å) and two longer (2.53 Å) Pr–O bond lengths. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted square co-planar geometry to four equivalent Pr3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.45 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one Se2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom.
DOI: 10.17188/1190934
title: Materials Data on Sm4Si2Se3O7 by Materials Project

description: Sm4Si2Se3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to three Se2- and six O2- atoms. There are one shorter (2.95 Å) and two longer (2.99 Å) Sm–Se bond lengths. There are four shorter (2.49 Å) and two longer (2.64 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (2.95 Å) and two longer (2.97 Å) Sm–Se bond lengths. There are one shorter (2.36 Å) and two longer (2.48 Å) Sm–O bond lengths. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Sm3+ and twelve O2- atoms. There are eight shorter (3.26 Å) and four longer (3.35 Å) Se–O bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.35 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one Se2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+, one Si4+, and one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and one Se2- atom.
DOI: 10.17188/1190935
title: Materials Data on Pr4Sb3 by Materials Project

description: Pr4Sb3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. There are three shorter (3.19 Å) and three longer (3.45 Å) Pr–Sb bond lengths. Sb is bonded to eight equivalent Pr atoms to form a mixture of distorted edge, corner, and face-sharing SbPr8 hexagonal bipyramids.
DOI: 10.17188/1190936
title: Materials Data on Mg3(Ni10P3)2 by Materials Project

description: Mg3(Ni10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve equivalent Ni and six equivalent P atoms to form distorted MgNi12P6 cuboctahedra that share corners with twenty-four equivalent NiMgP3 tetrahedra. All Mg–Ni bond lengths are 2.74 Å. All Mg–P bond lengths are 2.93 Å. In the second Mg site, Mg is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.58 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Mg and three equivalent P atoms to form NiMgP3 tetrahedra that share corners with three equivalent MgNi12P6 cuboctahedra, corners with six equivalent NiMgP3 tetrahedra, and edges with three equivalent NiMgP3 tetrahedra. All Ni–P bond lengths are 2.25 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Mg and two equivalent P atoms. Both Ni–P bond lengths are 2.18 Å. P is bonded in a 8-coordinate geometry to one Mg and eight Ni atoms.
DOI: 10.17188/1190937
title: Materials Data on Ba3Er4O9 by Materials Project

description: Ba3Er4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Ba–O bond lengths are 2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.79 Å) and three longer (2.83 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.71 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.39 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (2.22 Å) and three longer (2.27 Å) Er–O bond lengths. In the third Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.42 Å) Er–O bond lengths. In the fourth Er3+ site, Er3+ is bonded to six O2- atoms to form corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (2.22 Å) and three longer (2.29 Å) Er–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Er3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Er3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Er3+ atoms.