cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276965
title: Materials Data on Tm4InRh by Materials Project

description: Tm4RhIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Tm–Rh bond lengths are 3.43 Å. Both Tm–In bond lengths are 3.19 Å. In the second Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent In atoms. All Tm–Rh bond lengths are 2.80 Å. All Tm–In bond lengths are 3.40 Å. In the third Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Tm–Rh bond lengths are 2.79 Å. Both Tm–In bond lengths are 3.46 Å. Rh is bonded in a 6-coordinate geometry to nine Tm atoms. In is bonded in a 12-coordinate geometry to nine Tm and three equivalent In atoms. All In–In bond lengths are 3.18 Å.
DOI: 10.17188/1276966
title: Materials Data on GdAgSe2 by Materials Project

description: GdAgSe2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent GdSe6 octahedra, edges with four equivalent GdSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Gd–Se bond distances ranging from 2.87–2.94 Å. Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 octahedra that share corners with two equivalent GdSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent GdSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ag–Se bond distances ranging from 2.88–3.63 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Gd3+ and three equivalent Ag1+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Gd3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeGd3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 6–8°.
DOI: 10.17188/1276967
title: Materials Data on TbInNi by Materials Project

description: TbNiIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Ni and six equivalent In atoms. There are four shorter (2.95 Å) and one longer (3.08 Å) Tb–Ni bond lengths. There are two shorter (3.14 Å) and four longer (3.29 Å) Tb–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent In atoms. All Ni–In bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent In atoms. All Ni–In bond lengths are 2.84 Å. In is bonded in a 10-coordinate geometry to six equivalent Tb and four Ni atoms.
DOI: 10.17188/1276968
title: Materials Data on La(FeP3)4 by Materials Project

description: LaFe4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent P1- atoms to form LaP12 cuboctahedra that share faces with eight equivalent FeP6 octahedra. All La–P bond lengths are 3.01 Å. Fe+2.25+ is bonded to six equivalent P1- atoms to form FeP6 octahedra that share corners with six equivalent FeP6 octahedra and faces with two equivalent LaP12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–P bond lengths are 2.25 Å. P1- is bonded in a 2-coordinate geometry to one La3+, two equivalent Fe+2.25+, and two equivalent P1- atoms. There are one shorter (2.29 Å) and one longer (2.38 Å) P–P bond lengths.
DOI: 10.17188/1276969
title: Materials Data on Eu(FeSi)2 by Materials Project

description: EuFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Eu–Si bond lengths are 3.16 Å. Fe3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.79 Å.
DOI: 10.17188/1276970
title: Materials Data on TaPd3 (SG:194) 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: 10.17188/1276971
title: Materials Data on EuNi5P3 by Materials Project

description: EuNi5P3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Eu–P bond distances ranging from 3.05–3.26 Å. There are three inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.32 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.17–2.38 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four equivalent P3- atoms. All Ni–P bond lengths are 2.32 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Eu2+ and six Ni+1.40+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Eu2+ and seven Ni+1.40+ atoms.
DOI: 10.17188/1276972
title: Materials Data on Eu2B5Os3 by Materials Project

description: Eu2Os3B5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Eu3+ is bonded in a 2-coordinate geometry to two equivalent Os1- and four B+0.60- atoms. There are one shorter (3.18 Å) and one longer (3.36 Å) Eu–Os bond lengths. There are a spread of Eu–B bond distances ranging from 2.72–3.03 Å. There are two inequivalent Os1- sites. In the first Os1- site, Os1- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There are a spread of Os–B bond distances ranging from 1.98–2.26 Å. In the second Os1- site, Os1- is bonded in a 6-coordinate geometry to four equivalent Eu3+ and six B+0.60- atoms. There are a spread of Os–B bond distances ranging from 2.18–2.25 Å. There are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded to four equivalent Eu3+ and two equivalent Os1- atoms to form edge-sharing BEu4Os2 octahedra. In the second B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to four Os1- and one B+0.60- atom. The B–B bond length is 1.74 Å. In the third B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Eu3+, three Os1-, and two B+0.60- atoms. The B–B bond length is 1.68 Å.
DOI: 10.17188/1276973
title: Materials Data on Nd2Co7B3 by Materials Project

description: Nd2Co7B3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to two Nd, twelve Co, and six equivalent B atoms. There are one shorter (3.05 Å) and one longer (3.31 Å) Nd–Nd bond lengths. There are six shorter (2.88 Å) and six longer (3.01 Å) Nd–Co bond lengths. All Nd–B bond lengths are 2.96 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to two equivalent Nd, twelve equivalent Co, and six equivalent B atoms. All Nd–Co bond lengths are 2.95 Å. All Nd–B bond lengths are 2.96 Å. In the third Nd site, Nd is bonded in a 6-coordinate geometry to two equivalent Nd and six equivalent Co atoms. All Nd–Co bond lengths are 2.96 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Nd, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.48 Å. Both Co–B bond lengths are 2.06 Å. In the second Co site, Co is bonded in a distorted rectangular see-saw-like geometry to four Nd and four B atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Co–B bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Co atoms.
DOI: 10.17188/1276974
title: Materials Data on Pu3Pd5 by Materials Project

description: Pu3Pd5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Pu–Pd bond distances ranging from 2.97–3.23 Å. In the second Pu site, Pu is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Pu–Pd bond distances ranging from 2.82–3.20 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six Pu and four Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.80–3.08 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six Pu and four Pd atoms. There are one shorter (2.85 Å) and one longer (2.88 Å) Pd–Pd bond lengths. In the third Pd site, Pd is bonded in a 5-coordinate geometry to five Pu and six Pd atoms.
DOI: 10.17188/1276975
title: Materials Data on Gd2(Zn2Ge)3 by Materials Project

description: Gd2(Zn2Ge)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to nine Zn and six equivalent Ge atoms. There are three shorter (3.23 Å) and six longer (3.41 Å) Gd–Zn bond lengths. All Gd–Ge bond lengths are 3.12 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to four equivalent Gd and three equivalent Ge atoms. There are one shorter (2.50 Å) and two longer (2.65 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a distorted water-like geometry to two equivalent Gd and two equivalent Ge atoms. Both Zn–Ge bond lengths are 2.52 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Gd and five Zn atoms.
DOI: 10.17188/1276976
title: Materials Data on KUCuSe3 by Materials Project

description: KUCuSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.78 Å. U4+ is bonded to six Se2- atoms to form USe6 octahedra that share corners with two equivalent USe6 octahedra, edges with two equivalent USe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.84 Å) and four longer (2.85 Å) U–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent USe6 octahedra. There are two shorter (2.44 Å) and two longer (2.51 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent U4+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent U4+, and one Cu1+ atom.
DOI: 10.17188/1276977
title: Materials Data on Cs3Cu2Br5 by Materials Project

description: Cs3Cu2Br5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.71–4.19 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Br1- atoms. There are one shorter (2.36 Å) and two longer (2.40 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted tetrahedral geometry to four Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.39–2.69 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu1+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to six Cs1+ and one Cu1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and two Cu1+ atoms.
DOI: 10.17188/1276978
title: Materials Data on Gd(NiAs)2 by Materials Project

description: Gd(NiAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Gd–As bond lengths are 3.14 Å. Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.36 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four equivalent Ni+1.50+, and one As3- atom. The As–As bond length is 2.58 Å.
DOI: 10.17188/1276979
title: Materials Data on Os(SeCl6)2 by Materials Project

description: Os(SeCl6)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Os8+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Os–Cl bond distances ranging from 2.33–2.36 Å. Se2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.20–3.00 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Os8+ and one Se2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Os8+ and one Se2+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Os8+ and one Se2+ atom.
DOI: 10.17188/1276980
title: Materials Data on NdGd2 by Materials Project

description: Gd2Nd is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a 3-coordinate geometry to three equivalent Gd and six equivalent Nd atoms. All Gd–Gd bond lengths are 2.46 Å. All Gd–Nd bond lengths are 3.26 Å. Nd is bonded to twelve equivalent Gd atoms to form a mixture of edge and face-sharing NdGd12 cuboctahedra.
DOI: 10.17188/1276982
title: Materials Data on EuCu(MoO4)2 (SG:61) 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: 10.17188/1276983
title: Materials Data on Ba(Fe2O3)9 (SG:194) 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: 10.17188/1276984
title: Materials Data on In2Te5 by Materials Project

description: In2Te5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two In2Te5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four Te+0.80- atoms to form a mixture of edge and corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.78–2.92 Å. In the second In2+ site, In2+ is bonded to four Te+0.80- atoms to form a mixture of edge and corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.78–2.93 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a rectangular see-saw-like geometry to four Te+0.80- atoms. There are a spread of Te–Te bond distances ranging from 2.99–3.15 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to three In2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one In2+ and two equivalent Te+0.80- atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one In2+ and two equivalent Te+0.80- atoms. In the fifth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to three In2+ atoms.
DOI: 10.17188/1276985
title: Materials Data on ErNiGe2 by Materials Project

description: ErNiGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to six equivalent Ni and eight Ge atoms. There are four shorter (3.10 Å) and two longer (3.18 Å) Er–Ni bond lengths. There are a spread of Er–Ge bond distances ranging from 2.90–2.94 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four equivalent Ni and ten Ge atoms. All Er–Ni bond lengths are 3.14 Å. There are a spread of Er–Ge bond distances ranging from 3.16–3.28 Å. Ni is bonded in a 10-coordinate geometry to five Er and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.35–2.61 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four Er, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Er, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.45 Å.
DOI: 10.17188/1276986
title: Materials Data on SrCu2(PO4)2 by Materials Project

description: SrCu2(PO4)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.53 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 trigonal bipyramids. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1276987
title: Materials Data on SbH6C2I by Materials Project

description: C2SbH6I crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight schembl11752952 molecules. there are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.18 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.18 Å. All C–H bond lengths are 1.10 Å. Sb3+ is bonded in a 2-coordinate geometry to two C4- and one I1- atom. The Sb–I bond length is 2.86 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. I1- is bonded in a single-bond geometry to one Sb3+ atom.