cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750746
title: Materials Data on Li5Mn3O8 by Materials Project

description: Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–O bond distances ranging from 2.01–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are four shorter (2.09 Å) and two longer (2.13 Å) Li–O bond lengths. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Mn–O bond distances ranging from 1.80–2.18 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (1.98 Å) and two longer (2.17 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to five Li1+ and one Mn+3.67+ atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.6084/m9.figshare.12749813
title: Input_Data_Python_code

description: Input data and Python Code
DOI: 10.17188/1750747
title: Materials Data on CuNF3 by Materials Project

description: (CuF3)2N2 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional and consists of two ammonia molecules and one CuF3 framework. In the CuF3 framework, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (1.99 Å) Cu–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms.
DOI: 10.6084/m9.figshare.12749813.v1
title: Input_Data_Python_code

description: Input data and Python Code
DOI: 10.17188/1750748
title: Materials Data on LaFeSi2Rh by Materials Project

description: LaFeRhSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.21 Å. Fe2+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent FeSi4 tetrahedra and edges with four equivalent RhSi4 tetrahedra. All Fe–Si bond lengths are 2.37 Å. Rh3+ is bonded to four equivalent Si4- atoms to form RhSi4 tetrahedra that share corners with four equivalent RhSi4 tetrahedra and edges with four equivalent FeSi4 tetrahedra. All Rh–Si bond lengths are 2.37 Å. Si4- is bonded in a 2-coordinate geometry to four equivalent La3+, two equivalent Fe2+, two equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.73 Å.
DOI: 10.17188/1750749
title: Materials Data on Li4Mn3Fe3(TeO8)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750750
title: Materials Data on CrSiNi by Materials Project

description: NiCrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr2+ is bonded to five equivalent Si4- atoms to form distorted CrSi5 square pyramids that share corners with eight equivalent CrSi5 square pyramids, corners with eight equivalent NiSi4 tetrahedra, edges with six equivalent CrSi5 square pyramids, and edges with six equivalent NiSi4 tetrahedra. There are a spread of Cr–Si bond distances ranging from 2.47–2.57 Å. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent CrSi5 square pyramids, corners with eight equivalent NiSi4 tetrahedra, edges with six equivalent CrSi5 square pyramids, and edges with two equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.27–2.30 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Cr2+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1750751
title: Materials Data on Mg2Cd by Materials Project

description: Mg2Cd crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with seven equivalent CdMg10Cd2 cuboctahedra, edges with eleven equivalent MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen MgMg6Cd6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.21 Å. All Mg–Cd bond lengths are 3.14 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with three equivalent CdMg10Cd2 cuboctahedra, edges with fifteen MgMg6Cd6 cuboctahedra, faces with eight equivalent CdMg10Cd2 cuboctahedra, and faces with twelve MgMg6Cd6 cuboctahedra. There are four shorter (3.13 Å) and two longer (3.21 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.11 Å. Cd is bonded to ten Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with eight equivalent CdMg10Cd2 cuboctahedra, edges with ten MgMg6Cd6 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. Both Cd–Cd bond lengths are 3.21 Å.
DOI: 10.17188/1750752
title: Materials Data on Li2TiVO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750753
title: Materials Data on Sr3Fe2TeO9 by Materials Project

description: Sr3Fe2TeO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent TeO6 octahedra, and faces with five equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.88 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent TeO6 octahedra, and faces with six equivalent FeO6 octahedra. There are six shorter (2.82 Å) and six longer (2.84 Å) Sr–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent TeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.94 Å) and three longer (2.12 Å) Fe–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Te–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Fe3+, and one Te6+ atom.
DOI: 10.17188/1750755
title: Materials Data on Ta9VO25 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750756
title: Materials Data on EuNbNO2 by Materials Project

description: EuNbO2N is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Eu2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form EuN4O8 cuboctahedra that share corners with twelve equivalent EuN4O8 cuboctahedra, faces with six equivalent EuN4O8 cuboctahedra, and faces with eight equivalent NbN2O4 octahedra. All Eu–N bond lengths are 2.87 Å. All Eu–O bond lengths are 2.88 Å. Nb5+ is bonded to two equivalent N3- and four equivalent O2- atoms to form NbN2O4 octahedra that share corners with six equivalent NbN2O4 octahedra and faces with eight equivalent EuN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Nb–N bond lengths are 2.05 Å. All Nb–O bond lengths are 2.03 Å. N3- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Nb5+ atoms. O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1750757
title: Materials Data on CaFe3Si2HO9 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750758
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the orthorhombic Pnnn space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.70–2.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted linear geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1750759
title: Materials Data on V2N3 by Materials Project

description: V2N3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V+4.50+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing VN6 pentagonal pyramids. There are three shorter (2.03 Å) and three longer (2.05 Å) V–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent V+4.50+ atoms to form edge-sharing NV6 octahedra. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to three equivalent V+4.50+ and one N3- atom. The N–N bond length is 1.34 Å.
DOI: 10.17188/1750760
title: Materials Data on Nd2CuSi3Rh2 by Materials Project

description: Nd2Rh2CuSi3 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Nd2Rh2CuSi3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Nd+2.50+ sites. In the first Nd+2.50+ site, Nd+2.50+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.17–3.24 Å. In the second Nd+2.50+ site, Nd+2.50+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (3.21 Å) and two longer (3.26 Å) Nd–Si bond lengths. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms. Both Rh–Si bond lengths are 2.33 Å. In the second Rh3+ site, Rh3+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms. Both Rh–Si bond lengths are 2.37 Å. Cu1+ is bonded in a distorted single-bond geometry to one Si4- atom. The Cu–Si bond length is 2.27 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Nd+2.50+, four Rh3+, and one Si4- atom. The Si–Si bond length is 2.46 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nd+2.50+, one Cu1+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nd+2.50+ and three Si4- atoms.
DOI: 10.17188/1750761
title: Materials Data on Cr8O21 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750762
title: Materials Data on NaAu3 by Materials Project

description: NaAu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded to twelve Au+0.33- atoms to form a mixture of corner, edge, and face-sharing NaAu12 cuboctahedra. There are four shorter (2.90 Å) and eight longer (3.01 Å) Na–Au bond lengths. There are two inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded to four equivalent Na1+ atoms to form a mixture of distorted corner and edge-sharing AuNa4 cuboctahedra. In the second Au+0.33- site, Au+0.33- is bonded in a square co-planar geometry to four equivalent Na1+ atoms.
DOI: 10.17188/1750764
title: Materials Data on CsTaS3 by Materials Project

description: CsTaS3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent S2- atoms to form CsS12 cuboctahedra that share corners with six equivalent CsS12 cuboctahedra, corners with six equivalent TaS6 octahedra, faces with eight equivalent CsS12 cuboctahedra, and faces with six equivalent TaS6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Cs–S bond distances ranging from 3.75–3.84 Å. Ta5+ is bonded to six equivalent S2- atoms to form TaS6 octahedra that share corners with six equivalent CsS12 cuboctahedra, faces with six equivalent CsS12 cuboctahedra, and faces with two equivalent TaS6 octahedra. There are three shorter (2.33 Å) and three longer (2.68 Å) Ta–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1750765
title: Materials Data on Li4Ti3V2(Fe2O9)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750766
title: Materials Data on Ho2CdHg by Materials Project

description: Ho2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Ho–Hg bond lengths are 3.22 Å. All Ho–Cd bond lengths are 3.22 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1750767
title: Materials Data on SbWNO6 by Materials Project

description: (WSbO6)2N2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of four ammonia molecules and one WSbO6 framework. In the WSbO6 framework, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. All Sb–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Sb3+ atom.
DOI: 10.17188/1750769
title: Materials Data on TiNbFeO6 by Materials Project

description: TiNbFeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Nb–O bond distances ranging from 2.00–2.04 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are two shorter (2.02 Å) and four longer (2.05 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Fe3+ atom.
DOI: 10.17188/1750770
title: Materials Data on LaCeAl4 by Materials Project

description: CeLaAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent La and twelve equivalent Al atoms. All Ce–La bond lengths are 3.48 Å. All Ce–Al bond lengths are 3.33 Å. La is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Al atoms. All La–Al bond lengths are 3.33 Å. Al is bonded to three equivalent Ce, three equivalent La, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlLa3Ce3Al6 cuboctahedra. There are three shorter (2.83 Å) and three longer (2.85 Å) Al–Al bond lengths.
DOI: 10.17188/1750771
title: Materials Data on Li3VF7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750772
title: Materials Data on ErSb3 by Materials Project

description: ErSb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er3+ is bonded to twelve equivalent Sb1- atoms to form a mixture of corner and face-sharing ErSb12 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.45 Å) Er–Sb bond lengths. Sb1- is bonded in a 4-coordinate geometry to four equivalent Er3+ atoms.
DOI: 10.17188/1750773
title: Materials Data on Pt3F by Materials Project

description: PtPt2F is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four platinum black molecules and one Pt2F framework. In the Pt2F framework, Pt+0.33+ is bonded to four equivalent F1- atoms to form a mixture of edge and corner-sharing PtF4 tetrahedra. All Pt–F bond lengths are 2.68 Å. F1- is bonded in a body-centered cubic geometry to eight equivalent Pt+0.33+ atoms.
DOI: 10.17188/1750774
title: Materials Data on Ba2HoCoCu2O7 by Materials Project

description: Ba2HoCoCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.42 Å) Ho–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.96 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Co3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms.