cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728367
title: Materials Data on InMo6(SeS)4 by Materials Project

description: Mo6In(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are two shorter (2.59 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are one shorter (2.40 Å) and one longer (2.48 Å) Mo–S bond lengths. In the second Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.73 Å. There are one shorter (2.41 Å) and one longer (2.46 Å) Mo–S bond lengths. In the third Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.59 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.60 Å) and one longer (2.67 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.41–2.64 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.74 Å. There are one shorter (2.42 Å) and one longer (2.49 Å) Mo–S bond lengths. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.65 Å. There are one shorter (2.39 Å) and one longer (2.63 Å) Mo–S bond lengths. In3+ is bonded in a distorted body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of In–Se bond distances ranging from 3.12–3.21 Å. There are a spread of In–S bond distances ranging from 2.85–3.32 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.17+ and one In3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.17+ and one In3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom.
DOI: 10.17188/1728368
title: Materials Data on Pr3Tm3Mn23 by Materials Project

description: Tm3Pr3Mn23 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Tm–Mn bond distances ranging from 2.87–3.15 Å. Pr is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 2.95–3.18 Å. There are eleven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Tm, two equivalent Pr, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.54–2.91 Å. In the second Mn site, Mn is bonded to two equivalent Tm, two equivalent Pr, and eight Mn atoms to form a mixture of corner and face-sharing MnPr2Tm2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.73 Å. In the third Mn site, Mn is bonded to two equivalent Tm, two equivalent Pr, and eight Mn atoms to form a mixture of corner and face-sharing MnPr2Tm2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.45–2.70 Å. In the fourth Mn site, Mn is bonded to three equivalent Pr and nine Mn atoms to form a mixture of distorted corner and face-sharing MnPr3Mn9 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.70 Å) Mn–Mn bond lengths. In the fifth Mn site, Mn is bonded to two equivalent Tm, one Pr, and nine Mn atoms to form a mixture of distorted corner and face-sharing MnPrTm2Mn9 cuboctahedra. There are two shorter (2.47 Å) and three longer (2.70 Å) Mn–Mn bond lengths. In the sixth Mn site, Mn is bonded to three equivalent Tm and nine Mn atoms to form a mixture of distorted corner and face-sharing MnTm3Mn9 cuboctahedra. All Mn–Mn bond lengths are 2.46 Å. In the seventh Mn site, Mn is bonded in a distorted q6 geometry to one Tm, two equivalent Pr, and nine Mn atoms. There are two shorter (2.43 Å) and one longer (2.69 Å) Mn–Mn bond lengths. In the eighth Mn site, Mn is bonded in a body-centered cubic geometry to eight Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.43–2.56 Å. In the ninth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Pr and ten Mn atoms. In the tenth Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Tm, one Pr, and ten Mn atoms. The Mn–Mn bond length is 2.87 Å. In the eleventh Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Tm and ten Mn atoms.
DOI: 10.17188/1728369
title: Materials Data on Sr2CuCO5 by Materials Project

description: Sr2CuCO5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.89 Å. Cu2+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.85–2.71 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Sr2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Cu2+, and one C4+ atom.
DOI: 10.17188/1728371
title: Materials Data on Ba(SbO2)3 by Materials Project

description: Ba(SbO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.24 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.51 Å. In the second Sb site, Sb is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.15 Å. In the third Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 1.90–2.20 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two Sb atoms. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two Sb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Sb atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ba and one Sb atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba and two Sb atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two Sb atoms.
DOI: 10.17188/1728372
title: Materials Data on CuN2(Cl2O)2 by Materials Project

description: CuCl4O2N2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four ammonia molecules and two CuCl4O2 clusters. In each CuCl4O2 cluster, Cu2+ is bonded in a square co-planar geometry to two O2- and two Cl1- atoms. Both Cu–O bond lengths are 1.91 Å. Both Cu–Cl bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Cl1- atom. The O–Cl bond length is 1.61 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Cl1- atom. The O–Cl bond length is 1.61 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one O2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1728373
title: Materials Data on KCeAgTe4 by Materials Project

description: KCeAgTe4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.45–3.82 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.45–3.82 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Ce–Te bond distances ranging from 3.25–3.29 Å. In the second Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Ce–Te bond distances ranging from 3.26–3.29 Å. Ag3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing AgTe4 tetrahedra. There are three shorter (2.86 Å) and one longer (2.87 Å) Ag–Te bond lengths. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Ce4+ atoms to form a mixture of distorted edge and corner-sharing TeCe5 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Ag3+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ce4+, and four equivalent Te2- atoms. All Te–Te bond lengths are 3.16 Å. In the fourth Te2- site, Te2- is bonded to five Ce4+ atoms to form a mixture of distorted edge and corner-sharing TeCe5 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ce4+, and four equivalent Te2- atoms. All Te–Te bond lengths are 3.16 Å. In the sixth Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Ag3+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ce4+, and four equivalent Te2- atoms. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ce4+, and four equivalent Te2- atoms.
DOI: 10.17188/1728374
title: Materials Data on Eu2FeSbO7 by Materials Project

description: Eu2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share edges with six EuO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.25–2.58 Å. In the second Eu3+ site, Eu3+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share edges with six EuO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.28–2.58 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six EuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.01 Å) and four longer (2.05 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with six EuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.00 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form corner-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+, one Fe3+, and one Sb5+ atom.
DOI: 10.17188/1728376
title: Materials Data on LiMn2OF3 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: 10.17188/1728377
title: Materials Data on FeH12C4(N9O2)2 by Materials Project

description: FeC4H12(N9O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one FeC4H12(N9O2)2 sheet oriented in the (2, 0, -1) direction. Fe2+ is bonded in an octahedral geometry to four N+1.22- and two equivalent O2- atoms. There are two shorter (2.17 Å) and two longer (2.20 Å) Fe–N bond lengths. Both Fe–O bond lengths are 2.20 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. There are nine inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted water-like geometry to one C4+ and one N+1.22- atom. The N–N bond length is 1.35 Å. In the second N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. There is one shorter (1.29 Å) and one longer (1.35 Å) N–N bond length. In the third N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. The N–N bond length is 1.36 Å. In the fourth N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one Fe2+, one C4+, and one N+1.22- atom. The N–N bond length is 1.35 Å. In the fifth N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one Fe2+, one C4+, and one N+1.22- atom. In the sixth N+1.22- site, N+1.22- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the seventh N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one C4+, one N+1.22-, and one H1+ atom. The N–H bond length is 1.07 Å. In the eighth N+1.22- site, N+1.22- is bonded in a distorted water-like geometry to two N+1.22- atoms. The N–N bond length is 1.31 Å. In the ninth N+1.22- site, N+1.22- is bonded in a distorted trigonal planar geometry to two N+1.22- and one H1+ atom. The N–H bond length is 1.69 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two N+1.22- atoms. 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. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted linear geometry to one N+1.22- and one O2- atom. The H–O bond length is 1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.
DOI: 10.17188/1728378
title: Materials Data on FeOF 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: 10.17188/1728379
title: Materials Data on Na2CoSiO4 by Materials Project

description: Na2CoSiO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.33 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.95–2.05 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Co2+, and one Si4+ atom to form distorted corner-sharing ONa2CoSi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Na1+, one Co2+, and one Si4+ atom to form distorted corner-sharing ONa2CoSi tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+, one Co2+, and one Si4+ atom to form distorted corner-sharing ONa2CoSi tetrahedra.
DOI: 10.17188/1728380
title: Materials Data on Mn2SiNi2Ge by Materials Project

description: Mn2Ni2GeSi crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to six Ni, four equivalent Ge, and one Si atom. There are a spread of Mn–Ni bond distances ranging from 2.73–2.88 Å. There are two shorter (2.51 Å) and two longer (2.60 Å) Mn–Ge bond lengths. The Mn–Si bond length is 2.47 Å. In the second Mn site, Mn is bonded in a 11-coordinate geometry to six Ni, one Ge, and four equivalent Si atoms. There are a spread of Mn–Ni bond distances ranging from 2.71–2.78 Å. The Mn–Ge bond length is 2.53 Å. There are two shorter (2.50 Å) and two longer (2.59 Å) Mn–Si bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six Mn, two equivalent Ni, two equivalent Ge, and two equivalent Si atoms. Both Ni–Ni bond lengths are 2.62 Å. Both Ni–Ge bond lengths are 2.35 Å. There are one shorter (2.24 Å) and one longer (2.30 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded to six Mn, two equivalent Ni, two equivalent Ge, and two equivalent Si atoms to form a mixture of distorted corner and face-sharing NiMn6Si2Ni2Ge2 cuboctahedra. There are one shorter (2.33 Å) and one longer (2.38 Å) Ni–Ge bond lengths. Both Ni–Si bond lengths are 2.27 Å. Ge is bonded in a 9-coordinate geometry to five Mn and four Ni atoms. Si is bonded in a 9-coordinate geometry to five Mn and four Ni atoms.
DOI: 10.17188/1728381
title: Materials Data on CaGaSn by Materials Project

description: CaGaSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Sn atoms to form edge-sharing CaSn6 octahedra. All Ca–Sn bond lengths are 3.27 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six equivalent Ga and six equivalent Sn atoms. All Ca–Ga bond lengths are 3.01 Å. All Ca–Sn bond lengths are 3.55 Å. Ga is bonded in a 6-coordinate geometry to three equivalent Ca, one Ga, and three equivalent Sn atoms. The Ga–Ga bond length is 2.93 Å. All Ga–Sn bond lengths are 2.79 Å. Sn is bonded in a 6-coordinate geometry to six Ca and three equivalent Ga atoms.
DOI: 10.17188/1728382
title: Materials Data on Nd2Cr2O5 by Materials Project

description: Nd2Cr2O5 crystallizes in the tetragonal P4/mmm 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 equivalent O2- atoms. All Nd–O bond lengths are 2.60 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent CrO5 square pyramids. There are eight shorter (2.76 Å) and four longer (2.78 Å) Nd–O bond lengths. Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with five equivalent CrO5 square pyramids and faces with four equivalent NdO12 cuboctahedra. There is four shorter (1.97 Å) and one longer (2.01 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ and two equivalent Cr2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1728383
title: Materials Data on EuHo2O4 by Materials Project

description: Ho2EuO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Ho–O bond distances ranging from 2.20–2.36 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Ho–O bond distances ranging from 2.24–2.34 Å. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.59–2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Eu2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Eu2+ atoms. In the third O2- site, O2- is bonded to three equivalent Ho3+ and two equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing OEu2Ho3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three equivalent Ho3+ and two equivalent Eu2+ atoms to form a mixture of edge and corner-sharing OEu2Ho3 square pyramids.