cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732022
title: Materials Data on LiPaO3 by Materials Project

description: LiPaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lithium molecule and one PaO3 framework. In the PaO3 framework, Pa5+ is bonded to six equivalent O2- atoms to form corner-sharing PaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.17 Å. O2- is bonded in a linear geometry to two equivalent Pa5+ atoms.
DOI: 10.17188/1732023
title: Materials Data on Nd3Lu2(GaO4)3 by Materials Project

description: Lu2Nd3(GaO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Lu–O bond lengths are 2.20 Å. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.57 Å) Nd–O bond lengths. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to one Lu3+, two equivalent Nd3+, and one Ga3+ atom.
DOI: 10.17188/1732024
title: Materials Data on Cu2WO4 by Materials Project

description: Cu2WO4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu2WO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 4-coordinate geometry to one Cu1+ and three O2- atoms. The W–Cu bond length is 1.94 Å. There are a spread of W–O bond distances ranging from 1.95–2.37 Å. In the second W6+ site, W6+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.23–2.47 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.16 Å) and one longer (2.39 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 7-coordinate geometry to one W6+ and one O2- atom. The Cu–O bond length is 2.37 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cu1+ and one O2- atom. The O–O bond length is 1.57 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and two equivalent Cu1+ atoms. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu1+ and one O2- atom.
DOI: 10.17188/1732025
title: Materials Data on InCu(WO4)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: 10.17188/1732026
title: Materials Data on Sc3NF10 by Materials Project

description: (Sc3F10)2N2 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional and consists of two ammonia molecules and one Sc3F10 framework. In the Sc3F10 framework, there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with two equivalent ScF6 octahedra and corners with four ScF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.03 Å) and four longer (2.04 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to seven F1- atoms to form ScF7 pentagonal bipyramids that share corners with two equivalent ScF6 octahedra, corners with three equivalent ScF7 pentagonal bipyramids, and an edgeedge with one ScF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Sc–F bond distances ranging from 2.03–2.21 Å. In the third Sc3+ site, Sc3+ is bonded to seven F1- atoms to form ScF7 pentagonal bipyramids that share corners with two equivalent ScF6 octahedra, corners with three equivalent ScF7 pentagonal bipyramids, and an edgeedge with one ScF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sc–F bond distances ranging from 2.03–2.19 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Sc3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sc3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sc3+ atoms.
DOI: 10.17188/1732027
title: Materials Data on Cs2CuAuCl6 by Materials Project

description: Cs2AuCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Cs–Cl bond lengths are 3.60 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.62 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.47 Å. Cl1- is bonded to four equivalent Cs1+, one Au3+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing ClCs4CuAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1732028
title: Materials Data on AlNi(WO4)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: 10.17188/1732030
title: Materials Data on Fe2(CN2)3 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: 10.17188/1732031
title: Materials Data on Li3MnV(PO4)3 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: 10.17188/1732032
title: Materials Data on Rb3FeO3 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: 10.17188/1732033
title: Materials Data on MnCrCoO4 by Materials Project

description: MnCrCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Cr–O bond lengths. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.07 Å) and two longer (2.09 Å) Mn–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (1.99 Å) and four longer (2.06 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cr3+, one Mn2+, and one Co3+ atom to form distorted OMnCr2Co tetrahedra that share corners with six equivalent OMnCr2Co tetrahedra, corners with six equivalent OMnCrCo2 trigonal pyramids, an edgeedge with one OMnCr2Co tetrahedra, and edges with two equivalent OMnCrCo2 trigonal pyramids. In the second O2- site, O2- is bonded to one Cr3+, one Mn2+, and two equivalent Co3+ atoms to form distorted OMnCrCo2 trigonal pyramids that share corners with six equivalent OMnCr2Co tetrahedra, corners with six equivalent OMnCrCo2 trigonal pyramids, edges with two equivalent OMnCr2Co tetrahedra, and an edgeedge with one OMnCrCo2 trigonal pyramid.
DOI: 10.17188/1732034
title: Materials Data on MnTe(PbO3)2 by Materials Project

description: MnTe(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.14 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent TeO6 octahedra. All Pb–O bond lengths are 2.90 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.95 Å. O2- is bonded in a linear geometry to one Mn2+, four equivalent Pb2+, and one Te6+ atom.
DOI: 10.17188/1732035
title: Materials Data on NaYb(BH4)4 by Materials Project

description: NaYb(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to six H+0.50+ atoms. There are two shorter (2.27 Å) and four longer (2.60 Å) Na–H bond lengths. Yb3+ is bonded to twelve H+0.50+ atoms to form YbH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Yb–H bond distances ranging from 2.34–2.38 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YbH12 cuboctahedra. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YbH12 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Yb3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Yb3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Yb3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Na1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Yb3+ and one B3- atom.
DOI: 10.17188/1732037
title: Materials Data on Er2Ga6Cu11 by Materials Project

description: Er2Cu11Ga6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to ten Cu and nine equivalent Ga atoms. There are a spread of Er–Cu bond distances ranging from 3.01–3.33 Å. There are a spread of Er–Ga bond distances ranging from 3.17–3.38 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to one Er, ten Cu, and three equivalent Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.87 Å. All Cu–Ga bond lengths are 2.67 Å. In the second Cu site, Cu is bonded to two equivalent Er, six Cu, and four equivalent Ga atoms to form distorted CuEr2Ga4Cu6 cuboctahedra that share corners with four equivalent CuEr2Ga4Cu6 cuboctahedra, corners with ten equivalent GaEr3Ga2Cu7 cuboctahedra, edges with six equivalent GaEr3Ga2Cu7 cuboctahedra, faces with four equivalent CuEr2Ga4Cu6 cuboctahedra, and faces with six equivalent GaEr3Ga2Cu7 cuboctahedra. All Cu–Cu bond lengths are 2.48 Å. All Cu–Ga bond lengths are 2.51 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Er, six Cu, and four equivalent Ga atoms. Both Cu–Cu bond lengths are 2.58 Å. There are two shorter (2.62 Å) and two longer (2.63 Å) Cu–Ga bond lengths. Ga is bonded to three equivalent Er, seven Cu, and two equivalent Ga atoms to form distorted GaEr3Ga2Cu7 cuboctahedra that share corners with five equivalent CuEr2Ga4Cu6 cuboctahedra, corners with ten equivalent GaEr3Ga2Cu7 cuboctahedra, edges with three equivalent CuEr2Ga4Cu6 cuboctahedra, edges with five equivalent GaEr3Ga2Cu7 cuboctahedra, faces with three equivalent CuEr2Ga4Cu6 cuboctahedra, and faces with seven equivalent GaEr3Ga2Cu7 cuboctahedra. Both Ga–Ga bond lengths are 2.60 Å.
DOI: 10.17188/1732038
title: Materials Data on CaZn3Se4 by Materials Project

description: CaZn3Se4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Se2- atoms to form CaSe4 tetrahedra that share corners with twelve equivalent ZnSe4 tetrahedra. All Ca–Se bond lengths are 2.78 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.52 Å. Se2- is bonded to one Ca2+ and three equivalent Zn2+ atoms to form corner-sharing SeCaZn3 tetrahedra.
DOI: 10.17188/1732039
title: Materials Data on USiH2PbO7 by Materials Project

description: UPbSiH2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.37 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.15 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. 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 0.99 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Pb2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+, one Pb2+, and one Si4+ atom.
DOI: 10.17188/1732040
title: Materials Data on MgGe5 by Materials Project

description: MgGe5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ge atoms to form distorted MgMg2Ge10 cuboctahedra that share corners with six equivalent MgMg2Ge10 cuboctahedra, edges with eight equivalent GeGe12 cuboctahedra, faces with four equivalent MgMg2Ge10 cuboctahedra, and faces with eight GeMg2Ge10 cuboctahedra. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ge bond distances ranging from 2.97–3.09 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Mg and four Ge atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to two equivalent Mg and ten Ge atoms to form distorted GeMg2Ge10 cuboctahedra that share corners with twelve GeMg2Ge10 cuboctahedra, edges with three equivalent GeGe12 cuboctahedra, faces with six equivalent MgMg2Ge10 cuboctahedra, and faces with six GeMg2Ge10 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.95–3.01 Å. In the third Ge site, Ge is bonded to twelve Ge atoms to form GeGe12 cuboctahedra that share corners with twelve GeMg2Ge10 cuboctahedra, edges with three equivalent GeMg2Ge10 cuboctahedra, edges with eight equivalent MgMg2Ge10 cuboctahedra, faces with two equivalent MgMg2Ge10 cuboctahedra, and faces with six GeMg2Ge10 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.96–3.08 Å. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Mg and four equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Mg and six Ge atoms.
DOI: 10.17188/1732042
title: Materials Data on Tm2SiPd2 by Materials Project

description: Tm2Pd2Si is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to seven Pd and two equivalent Si atoms. There are a spread of Tm–Pd bond distances ranging from 3.01–3.10 Å. There are one shorter (3.10 Å) and one longer (3.21 Å) Tm–Si bond lengths. In the second Tm site, Tm is bonded in a 4-coordinate geometry to five Pd and four equivalent Si atoms. There are a spread of Tm–Pd bond distances ranging from 2.87–3.18 Å. There are two shorter (2.92 Å) and two longer (3.07 Å) Tm–Si bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to six Tm and one Si atom. The Pd–Si bond length is 2.61 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Tm, one Pd, and two equivalent Si atoms. The Pd–Pd bond length is 2.73 Å. Both Pd–Si bond lengths are 2.41 Å. Si is bonded in a 10-coordinate geometry to six Tm, three Pd, and one Si atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1732043
title: Materials Data on BaAs2F12 by Materials Project

description: BaBa3As8F48 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one barium molecule and one Ba3As8F48 framework. In the Ba3As8F48 framework, Ba2+ is bonded to eight F1- atoms to form distorted BaF8 hexagonal bipyramids that share corners with eight AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. All Ba–F bond lengths are 2.80 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.73 Å) and three longer (1.82 Å) As–F bond length. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.73 Å) and three longer (1.82 Å) As–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1732044
title: Materials Data on Li4TiCr5O12 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: 10.17188/1732046
title: Materials Data on PrAu by Materials Project

description: PrAu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of Pr–Au bond distances ranging from 3.13–3.22 Å. Au is bonded in a 7-coordinate geometry to seven equivalent Pr atoms.
DOI: 10.17188/1732047
title: Materials Data on TaN 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: 10.17188/1732048
title: Materials Data on HoCrB4 by Materials Project

description: HoCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Ho–B bond distances ranging from 2.60–2.73 Å. Cr3+ is bonded in a 11-coordinate geometry to one Cr3+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.33 Å. There are a spread of Cr–B bond distances ranging from 2.24–2.31 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Cr3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.80–1.83 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.78 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Ho3+, four equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.71 Å) and one longer (1.74 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Cr3+, and three B+1.50- atoms.