cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1265206
title: Materials Data on BaH2N2O5 by Materials Project

description: BaN2H2O5 crystallizes in the hexagonal P6_5 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.97 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom.
DOI: 10.17188/1265207
title: Materials Data on LiZr2(PO4)3 by Materials Project

description: LiZr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.44 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.13 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom.
DOI: 10.17188/1265209
title: Materials Data on Nb(SeBr)2 by Materials Project

description: NbSe2Br2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbSe2Br2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four Br1- atoms. There are two shorter (2.63 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are a spread of Nb–Br bond distances ranging from 2.78–2.82 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1265214
title: Materials Data on Cd2AsO4F by Materials Project

description: Cd2AsO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CdO4F2 pentagonal pyramids that share corners with two equivalent CdO4F2 octahedra, corners with four equivalent AsO4 tetrahedra, edges with two equivalent CdO4F2 octahedra, and edges with two equivalent CdO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–68°. There are a spread of Cd–O bond distances ranging from 2.24–2.40 Å. There are one shorter (2.30 Å) and one longer (2.61 Å) Cd–F bond lengths. In the second Cd2+ site, Cd2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CdO4F2 octahedra that share corners with two equivalent CdO4F2 pentagonal pyramids, corners with four equivalent AsO4 tetrahedra, edges with two equivalent CdO4F2 octahedra, and edges with two equivalent CdO4F2 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.25–2.36 Å. There are one shorter (2.33 Å) and one longer (2.49 Å) Cd–F bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CdO4F2 octahedra and corners with four equivalent CdO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–59°. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. F1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.
DOI: 10.17188/1265215
title: Materials Data on Cs3GaAs2 by Materials Project

description: Cs3GaAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.77–4.14 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.66–4.23 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two As3- atoms. There are one shorter (3.77 Å) and one longer (3.84 Å) Cs–As bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to four As3- atoms to form distorted corner-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.58–3.83 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–3.84 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.37–2.49 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.39–2.51 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the second As3- site, As3- is bonded in a 5-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the third As3- site, As3- is bonded in a 2-coordinate geometry to six Cs1+ and two equivalent Ga3+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+ and one Ga3+ atom.
DOI: 10.17188/1265218
title: Materials Data on K3GaS3 by Materials Project

description: K3GaS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.63 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.85 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.51 Å. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom.
DOI: 10.17188/1265219
title: Materials Data on K3GaSe3 by Materials Project

description: K3GaSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.72 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.96 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.63 Å. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.52 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom.
DOI: 10.17188/1265220
title: Materials Data on K3GaTe3 by Materials Project

description: K3GaTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five Te2- atoms to form distorted KTe5 trigonal bipyramids that share corners with four equivalent GaTe4 tetrahedra, corners with two equivalent KTe5 trigonal bipyramids, an edgeedge with one GaTe4 tetrahedra, and an edgeedge with one KTe5 trigonal bipyramid. There are a spread of K–Te bond distances ranging from 3.49–3.86 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.61–4.13 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.49–4.11 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent KTe5 trigonal bipyramids, an edgeedge with one GaTe4 tetrahedra, and an edgeedge with one KTe5 trigonal bipyramid. There are a spread of Ga–Te bond distances ranging from 2.63–2.74 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Ga3+ atom. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom.
DOI: 10.17188/1266032
title: Materials Data on K2Na3SiP3 by Materials Project

description: K2Na3SiP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two equivalent Si4- and five P+0.33- atoms. Both K–Si bond lengths are 3.36 Å. There are a spread of K–P bond distances ranging from 3.24–3.33 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five P+0.33- atoms. There are a spread of K–P bond distances ranging from 3.38–3.75 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to two equivalent Si4- and five P+0.33- atoms. Both Na–Si bond lengths are 3.20 Å. There are a spread of Na–P bond distances ranging from 2.93–3.25 Å. In the second Na1+ site, Na1+ is bonded to four P+0.33- atoms to form corner-sharing NaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.93–2.97 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to two equivalent Si4- and five P+0.33- atoms. Both Na–Si bond lengths are 3.21 Å. There are a spread of Na–P bond distances ranging from 3.03–3.26 Å. Si4- is bonded in a distorted trigonal planar geometry to two equivalent K1+, four Na1+, and three P+0.33- atoms. There are one shorter (2.18 Å) and two longer (2.20 Å) Si–P bond lengths. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to three K1+, five Na1+, and one Si4- atom. In the second P+0.33- site, P+0.33- is bonded in a 2-coordinate geometry to five K1+, three Na1+, and one Si4- atom. In the third P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to two equivalent K1+, six Na1+, and one Si4- atom.
DOI: 10.17188/1266033
title: Materials Data on W(CO)6 by Materials Project

description: W(CO)6 is Cubic alpha N2-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-four formaldehyde molecules and four tungsten molecules.
DOI: 10.17188/1266034
title: Materials Data on Cs2TlCl5 by Materials Project

description: Cs2TlCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.63–3.82 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–3.86 Å. Tl3+ is bonded to six Cl1- atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–Cl bond distances ranging from 2.54–2.84 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Tl3+ atoms to form distorted face-sharing ClCs4Tl2 octahedra. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Tl3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom.
DOI: 10.17188/1266035
title: Materials Data on K6Na3AlSb4 by Materials Project

description: K6Na3AlSb4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.66–3.96 Å. Na1+ is bonded to four Sb3- atoms to form a mixture of distorted edge and corner-sharing NaSb4 tetrahedra. There are two shorter (3.36 Å) and two longer (3.43 Å) Na–Sb bond lengths. Al3+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Al–Sb bond lengths are 2.64 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 1-coordinate geometry to eight equivalent K1+, two equivalent Na1+, and one Al3+ atom. In the second Sb3- site, Sb3- is bonded to six equivalent K1+ and six equivalent Na1+ atoms to form face-sharing SbK6Na6 cuboctahedra.
DOI: 10.17188/1266036
title: Materials Data on Nb3Tl2Br9 by Materials Project

description: Nb3Tl2Br9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form corner-sharing NbBr5 square pyramids. There are four shorter (2.62 Å) and one longer (2.85 Å) Nb–Br bond lengths. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form distorted corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.61–2.89 Å. Tl1+ is bonded in a 4-coordinate geometry to ten Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.27–4.18 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one Nb+2.33+ and two equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ and four equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ and two equivalent Tl1+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.33+ and two equivalent Tl1+ atoms. In the sixth Br1- site, Br1- is bonded to one Nb+2.33+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing BrNbTl3 tetrahedra.
DOI: 10.17188/1266037
title: Materials Data on Ce3Si6N11 by Materials Project

description: Ce3Si6N11 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.48–2.89 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. All Ce–N bond lengths are 2.62 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce3+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Ce3+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded to two Ce3+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing NCe2Si2 trigonal pyramids.
DOI: 10.17188/1266038
title: Materials Data on Ba3GaP3 by Materials Project

description: Ba3GaP3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.24–3.64 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 octahedra that share corners with five equivalent BaP6 octahedra, corners with four equivalent GaP4 tetrahedra, edges with eight equivalent BaP6 octahedra, and a faceface with one GaP4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Ba–P bond distances ranging from 3.30–3.56 Å. Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with eight equivalent BaP6 octahedra, an edgeedge with one GaP4 tetrahedra, and faces with two equivalent BaP6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are two shorter (2.46 Å) and two longer (2.47 Å) Ga–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ga3+ atom.
DOI: 10.17188/1266039
title: Materials Data on Ba3DyRu2O9 by Materials Project

description: Ba3DyRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent DyO6 octahedra, and faces with six equivalent RuO6 octahedra. All Ba–O bond lengths are 2.98 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent DyO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.91–3.12 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Dy–O bond lengths are 2.23 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent DyO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.97 Å) and three longer (2.05 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Dy3+, and one Ru+4.50+ atom.
DOI: 10.17188/1266040
title: Materials Data on Ba3ErRu2O9 by Materials Project

description: Ba3ErRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent ErO6 octahedra, and faces with six equivalent RuO6 octahedra. All Ba–O bond lengths are 2.97 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ErO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.91–3.09 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Er–O bond lengths are 2.21 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ErO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.97 Å) and three longer (2.04 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Er3+, and one Ru+4.50+ atom.