cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289320
title: Materials Data on K3SnPCO7 by Materials Project

description: K3SnCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.89 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with two equivalent KO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, an edgeedge with one KO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one KO7 pentagonal bipyramid. There are a spread of K–O bond distances ranging from 2.70–3.11 Å. Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.37–2.74 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent KO7 pentagonal bipyramids and edges with two equivalent KO7 pentagonal bipyramids. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Sn2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Sn2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Sn2+, and one P5+ atom.
DOI: 10.17188/1289321
title: Materials Data on EuTlO2 by Materials Project

description: EuTlO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu3+ is bonded to six equivalent O2- atoms to form edge-sharing EuO6 octahedra. All Eu–O bond lengths are 2.36 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.95 Å) and four longer (2.96 Å) Tl–O bond lengths. O2- is bonded to three equivalent Eu3+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OEu3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289322
title: Materials Data on Zn2As2O7 by Materials Project

description: Zn2As2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent AsO4 tetrahedra and edges with three equivalent ZnO6 pentagonal pyramids. There are a spread of Zn–O bond distances ranging from 2.05–2.30 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent ZnO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent As5+ atoms.
DOI: 10.17188/1289323
title: Materials Data on Ho2CuO4 by Materials Project

description: Ho2CuO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.38 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.
DOI: 10.17188/1289324
title: Materials Data on Li8TiS6 by Materials Project

description: Li8TiS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS6 octahedra, corners with four equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one TiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Li–S bond distances ranging from 2.36–2.51 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, edges with three equivalent TiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.60 Å) and three longer (2.85 Å) Li–S bond lengths. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Ti–S bond lengths are 2.50 Å. S2- is bonded in a 7-coordinate geometry to six Li1+ and one Ti4+ atom.
DOI: 10.17188/1289325
title: Materials Data on Li3Cu4TeO8 by Materials Project

description: Li3Cu4TeO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Li–O bond distances ranging from 2.00–2.59 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are two shorter (2.02 Å) and four longer (2.63 Å) Li–O bond lengths. There are three inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are two shorter (2.03 Å) and four longer (2.30 Å) Cu–O bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Cu–O bond distances ranging from 1.97–2.53 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are two shorter (1.97 Å) and four longer (2.36 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There is two shorter (1.95 Å) and four longer (1.99 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Cu+1.75+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, three Cu+1.75+, and one Te6+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and four Cu+1.75+ atoms to form distorted corner-sharing OLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289326
title: Materials Data on Nd3SbO7 by Materials Project

description: Nd3SbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.77 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nd–O bond distances ranging from 2.32–2.68 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are four shorter (2.00 Å) and two longer (2.03 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Sb5+ atom. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1289327
title: Materials Data on Cs2Ba2O3 by Materials Project

description: Cs2Ba2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.25 Å. Ba2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing BaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.55–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Cs1+ and two equivalent Ba2+ atoms to form corner-sharing OCs4Ba2 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Ba2+ atoms.
DOI: 10.17188/1289328
title: Materials Data on SrO by Materials Project

description: SrO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing SrO6 pentagonal pyramids. All Sr–O bond lengths are 2.60 Å. O2- is bonded to six equivalent Sr2+ atoms to form a mixture of edge, corner, and face-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1289329
title: Materials Data on HoHO2 by Materials Project

description: HoOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ho–O bond distances ranging from 2.20–2.40 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ho3+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ho3+ atoms.
DOI: 10.17188/1289330
title: Materials Data on TiPHO5 by Materials Project

description: Ti(OH)PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent H1+ and four O2- atoms to form distorted corner-sharing TiH2O4 octahedra. Both Ti–H bond lengths are 1.86 Å. There is two shorter (1.69 Å) and two longer (2.07 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to eight O2- atoms to form corner-sharing TiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 2.23–2.46 Å. P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.22–2.34 Å. H1+ is bonded in a distorted single-bond geometry to one Ti4+ and one O2- atom. The H–O bond length is 1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+, one H1+, and one O2- atom. The O–O bond length is 1.67 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1289331
title: Materials Data on LiVS2 by Materials Project

description: LiVS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–S bond lengths are 2.59 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent VS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All V–S bond lengths are 2.44 Å. S2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing SLi3V3 pentagonal pyramids.
DOI: 10.17188/1289332
title: Materials Data on HoBiO3 by Materials Project

description: HoBiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.24 Å) and three longer (2.35 Å) Ho–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing BiO6 octahedra. There are three shorter (2.33 Å) and three longer (2.49 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ho3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1289333
title: Materials Data on Dy2Zr2O7 by Materials Project

description: Dy2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.29 Å) and six longer (2.52 Å) Dy–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Dy3+ atoms to form ODy4 tetrahedra that share corners with sixteen ODy4 tetrahedra and edges with six equivalent ODy2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing ODy2Zr2 tetrahedra.
DOI: 10.17188/1289334
title: Materials Data on BaYI5 by Materials Project

description: BaYI5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.24 Å. Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–I bond distances ranging from 2.98–3.11 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Y3+ atoms.
DOI: 10.17188/1289336
title: Materials Data on BaNdO3 by Materials Project

description: BaNdO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba is bonded in a distorted trigonal planar geometry to nine equivalent O atoms. There are three shorter (2.69 Å) and six longer (3.23 Å) Ba–O bond lengths. Nd is bonded to six equivalent O atoms to form corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Nd–O bond lengths are 2.34 Å. O is bonded in a 5-coordinate geometry to three equivalent Ba and two equivalent Nd atoms.
DOI: 10.17188/1289338
title: Materials Data on Mg(ReO4)2 by Materials Project

description: Mg(ReO4)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Mg(ReO4)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent ReO4 tetrahedra. All Mg–O bond lengths are 2.10 Å. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–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 Mg2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1289339
title: Materials Data on NdO2 by Materials Project

description: NdO2 is Hydrophilite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to six O atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Nd–O bond distances ranging from 2.33–2.39 Å. In the second Nd site, Nd is bonded to six O atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Nd–O bond distances ranging from 2.35–2.40 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Nd atoms. In the second O site, O is bonded in a trigonal planar geometry to three Nd atoms. In the third O site, O is bonded in a trigonal planar geometry to three Nd atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Nd atoms.
DOI: 10.17188/1289340
title: Materials Data on Sr2CuO4 by Materials Project

description: Sr2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Sr and two equivalent Cu atoms to form a mixture of face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O site, O is bonded to five equivalent Sr and one Cu atom to form distorted OSr5Cu octahedra that share corners with seventeen OSr4Cu2 octahedra, edges with eight equivalent OSr5Cu octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1289341
title: Materials Data on TmBiO3 by Materials Project

description: TmBiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent O2- atoms to form distorted TmO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with six equivalent TmO6 octahedra, edges with three equivalent BiO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–69°. There are three shorter (2.21 Å) and three longer (2.32 Å) Tm–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 octahedra that share corners with three equivalent TmO6 octahedra, corners with six equivalent BiO6 octahedra, edges with three equivalent TmO6 octahedra, and a faceface with one TmO6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are three shorter (2.34 Å) and three longer (2.50 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Tm3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1289342
title: Materials Data on NaAgO2 by Materials Project

description: NaAgO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form edge-sharing NaO6 octahedra. There are four shorter (2.44 Å) and two longer (2.45 Å) Na–O bond lengths. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.05 Å. O2- is bonded to three equivalent Na1+ and two equivalent Ag3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Ag2 square pyramids.
DOI: 10.17188/1289343
title: Materials Data on Ho2CuO4 by Materials Project

description: Ho2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.62 Å) Ho–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ho3+ and two equivalent Cu2+ atoms to form distorted OHo4Cu2 octahedra that share corners with two equivalent OHo4Cu2 octahedra, corners with twelve equivalent OHo4 tetrahedra, edges with two equivalent OHo4Cu2 octahedra, edges with two equivalent OHo4 tetrahedra, and faces with four equivalent OHo4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ho3+ atoms to form OHo4 tetrahedra that share corners with twelve equivalent OHo4Cu2 octahedra, corners with four equivalent OHo4 tetrahedra, edges with two equivalent OHo4Cu2 octahedra, and edges with four equivalent OHo4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–70°.