cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1195294
title: Materials Data on Eu(AlGe)2 by Materials Project

description: EuAl2Ge2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Eu is bonded to six equivalent Ge atoms to form EuGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent EuGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All Eu–Ge bond lengths are 3.10 Å. Al is bonded to four equivalent Ge atoms to form AlGe4 tetrahedra that share corners with six equivalent EuGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent EuGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.57 Å) and one longer (2.63 Å) Al–Ge bond lengths. Ge is bonded to three equivalent Eu and four equivalent Al atoms to form a mixture of distorted corner and edge-sharing GeEu3Al4 pentagonal bipyramids.
DOI: 10.17188/1195295
title: Materials Data on In(MoSe)3 by Materials Project

description: In(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are two shorter (2.67 Å) and four longer (2.73 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are one shorter (2.67 Å) and two longer (2.73 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In is bonded in a trigonal planar geometry to three Se atoms. All In–Se bond lengths are 3.31 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the second Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the third Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.
DOI: 10.17188/1195296
title: Materials Data on CaTbF6 by Materials Project

description: CaTbF6 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Ca2+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.24 Å) and two longer (2.49 Å) Ca–F bond lengths. Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.22 Å) and four longer (2.40 Å) Tb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Tb4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Tb4+ atom.
DOI: 10.17188/1195297
title: Materials Data on CoSn2 by Materials Project

description: CoSn2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Co is bonded in a 10-coordinate geometry to two equivalent Co and eight equivalent Sn atoms. Both Co–Co bond lengths are 2.74 Å. All Co–Sn bond lengths are 2.74 Å. Sn is bonded in a 4-coordinate geometry to four equivalent Co atoms.
DOI: 10.17188/1195298
title: Materials Data on BaGdCuSe3 by Materials Project

description: BaGdCuSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.78 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with two equivalent GdSe6 octahedra, edges with two equivalent GdSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.88 Å) and four longer (2.91 Å) Gd–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 GdSe6 octahedra. There are two shorter (2.48 Å) and two longer (2.53 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 three equivalent Ba2+, two equivalent Gd3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1195299
title: Materials Data on PbO2 by Materials Project

description: PbO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pb4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pb–O bond lengths are 2.34 Å. O2- is bonded to four equivalent Pb4+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra.
DOI: 10.17188/1195300
title: Materials Data on Ce3SnC by Materials Project

description: Ce3SnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Ce3Sn framework. In the Ce3Sn framework, Ce is bonded in a linear geometry to two equivalent Sn atoms. Both Ce–Sn bond lengths are 2.92 Å. Sn is bonded to six equivalent Ce atoms to form corner-sharing SnCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195301
title: Materials Data on PrNi2 by Materials Project

description: PrNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Pr–Ni bond lengths are 3.04 Å. Ni is bonded to six equivalent Pr and six equivalent Ni atoms to form a mixture of edge, face, and corner-sharing NiPr6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.60 Å.
DOI: 10.17188/1195302
title: Materials Data on Mn2GaCo by Materials Project

description: Mn2CoGa crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, six equivalent Co, and four equivalent Ga atoms. All Mn–Mn bond lengths are 2.55 Å. All Mn–Co bond lengths are 2.95 Å. All Mn–Ga bond lengths are 2.55 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, four equivalent Co, and six equivalent Ga atoms. All Mn–Co bond lengths are 2.55 Å. All Mn–Ga bond lengths are 2.95 Å. Co is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Ga atoms. All Co–Ga bond lengths are 2.55 Å. Ga is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Co atoms.
DOI: 10.17188/1195303
title: Materials Data on InAgS2 by Materials Project

description: AgInS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with six equivalent InS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ag–S bond lengths are 2.80 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All In–S bond lengths are 2.67 Å. S2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SIn3Ag3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195304
title: Materials Data on Th2S3 by Materials Project

description: Th2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Th–S bond distances ranging from 2.87–3.48 Å. In the second Th site, Th is bonded to seven S atoms to form a mixture of distorted edge and corner-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.85–2.90 Å. There are three inequivalent S sites. In the first S site, S is bonded to five Th atoms to form a mixture of edge and corner-sharing STh5 square pyramids. In the second S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the third S site, S is bonded in a distorted rectangular see-saw-like geometry to five Th atoms.
DOI: 10.17188/1195305
title: Materials Data on Mn3GaC by Materials Project

description: Mn3GaC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Mn3Ga framework. In the Mn3Ga framework, Mn is bonded in a linear geometry to two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.31 Å. Ga is bonded to six equivalent Mn atoms to form corner-sharing GaMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195306
title: Materials Data on Ce2InPd2 by Materials Project

description: Ce2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.89 Å) and four longer (3.07 Å) Ce–Pd bond lengths. All Ce–In bond lengths are 3.46 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Ce, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.86 Å. Both Pd–In bond lengths are 3.07 Å. In is bonded to eight equivalent Ce and four equivalent Pd atoms to form a mixture of corner and face-sharing InCe8Pd4 cuboctahedra.
DOI: 10.17188/1195307
title: Materials Data on Np(SiAu)2 by Materials Project

description: Np(AuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np7+ is bonded to eight equivalent Si4- atoms to form NpSi8 hexagonal bipyramids that share corners with sixteen equivalent AuSi4 tetrahedra, edges with four equivalent NpSi8 hexagonal bipyramids, edges with eight equivalent AuSi4 tetrahedra, and faces with four equivalent NpSi8 hexagonal bipyramids. All Np–Si bond lengths are 3.18 Å. Au+0.50+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent NpSi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent NpSi8 hexagonal bipyramids, and edges with four equivalent AuSi4 tetrahedra. All Au–Si bond lengths are 2.57 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Np7+, four equivalent Au+0.50+, and one Si4- atom. The Si–Si bond length is 2.27 Å.
DOI: 10.17188/1195308
title: Materials Data on Ce2O3 by Materials Project

description: Ce2O3 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one Ce2O3 sheet oriented in the (0, 0, 1) direction. Ce3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Ce–O bond lengths are 2.09 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Ce3+ atoms.
DOI: 10.17188/1195309
title: Materials Data on LuAs by Materials Project

description: LuAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent As3- atoms to form a mixture of edge and corner-sharing LuAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–As bond lengths are 2.85 Å. As3- is bonded to six equivalent Lu3+ atoms to form a mixture of edge and corner-sharing AsLu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195310
title: Materials Data on CeCrSe3 by Materials Project

description: CeCrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.06–3.30 Å. Cr3+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.60 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ce3+ and three equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Ce3+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing SeCe4Cr square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1195311
title: Materials Data on Pu(SiNi)2 by Materials Project

description: PuNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Pu–Si bond lengths are 3.05 Å. Ni2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.31 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pu4+, four equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.42 Å.
DOI: 10.17188/1195312
title: Materials Data on ErMnGe by Materials Project

description: ErMnGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.93–2.96 Å. Mn is bonded in a 4-coordinate geometry to four equivalent Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.55–2.76 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Mn atoms.
DOI: 10.17188/1195313
title: Materials Data on Ce(CuGe)2 by Materials Project

description: CeCu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ge atoms. All Ce–Cu bond lengths are 3.29 Å. All Ce–Ge bond lengths are 3.19 Å. Cu is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.45 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.50 Å.
DOI: 10.17188/1195314
title: Materials Data on Ni3Sn4 by Materials Project

description: Ni3Sn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Ni and six Sn atoms. Both Ni–Ni bond lengths are 2.78 Å. There are two shorter (2.55 Å) and four longer (2.63 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven Sn atoms. Both Ni–Ni bond lengths are 2.67 Å. There are a spread of Ni–Sn bond distances ranging from 2.67–2.77 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to five Ni and one Sn atom. The Sn–Sn bond length is 2.97 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Ni atoms.
DOI: 10.17188/1195315
title: Materials Data on Sc2InC by Materials Project

description: Sc2InC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 3-coordinate geometry to three equivalent In and three equivalent C atoms. All Sc–In bond lengths are 3.26 Å. All Sc–C bond lengths are 2.29 Å. In is bonded to six equivalent Sc and six equivalent In atoms to form distorted InSc6In6 cuboctahedra that share corners with six equivalent InSc6In6 cuboctahedra, corners with six equivalent CSc6 octahedra, edges with six equivalent InSc6In6 cuboctahedra, edges with six equivalent CSc6 octahedra, and faces with six equivalent InSc6In6 cuboctahedra. The corner-sharing octahedral tilt angles are 21°. All In–In bond lengths are 3.35 Å. C is bonded to six equivalent Sc atoms to form CSc6 octahedra that share corners with six equivalent InSc6In6 cuboctahedra, edges with six equivalent InSc6In6 cuboctahedra, and edges with six equivalent CSc6 octahedra.
DOI: 10.17188/1195316
title: Materials Data on DyPb3 by Materials Project

description: DyPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Pb atoms to form a mixture of face and corner-sharing DyPb12 cuboctahedra. All Dy–Pb bond lengths are 3.46 Å. Pb is bonded in a distorted square co-planar geometry to four equivalent Dy atoms.
DOI: 10.17188/1195317
title: Materials Data on Pu(FeSi)2 by Materials Project

description: PuFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Pu–Si bond lengths are 3.02 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pu3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.42 Å.
DOI: 10.17188/1195318
title: Materials Data on CeBO3 by Materials Project

description: CeBO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.36–2.80 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one B3+ atom.
DOI: 10.17188/1195320
title: Materials Data on Mn3GeC by Materials Project

description: Mn3GeC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Ge and two equivalent C atoms. All Mn–Ge bond lengths are 2.68 Å. Both Mn–C bond lengths are 1.90 Å. Ge is bonded to twelve equivalent Mn atoms to form GeMn12 cuboctahedra that share corners with twelve equivalent GeMn12 cuboctahedra, faces with six equivalent GeMn12 cuboctahedra, and faces with eight equivalent CMn6 octahedra. C is bonded to six equivalent Mn atoms to form CMn6 octahedra that share corners with six equivalent CMn6 octahedra and faces with eight equivalent GeMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195321
title: Materials Data on Ce2C3 by Materials Project

description: Ce2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ce3+ is bonded in a 6-coordinate geometry to nine equivalent C2- atoms. There are a spread of Ce–C bond distances ranging from 2.55–2.87 Å. C2- is bonded to six equivalent Ce3+ and one C2- atom to form a mixture of distorted face, edge, and corner-sharing CCe6C trigonal bipyramids. The C–C bond length is 1.37 Å.
DOI: 10.17188/1195322
title: Materials Data on GdRh3C by Materials Project

description: GdRh3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Rh atoms to form GdRh12 cuboctahedra that share corners with twelve equivalent GdRh12 cuboctahedra, faces with six equivalent GdRh12 cuboctahedra, and faces with eight equivalent CRh6 octahedra. All Gd–Rh bond lengths are 2.98 Å. Rh is bonded to four equivalent Gd and two equivalent C atoms to form a mixture of distorted edge, face, and corner-sharing RhGd4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–C bond lengths are 2.10 Å. C is bonded to six equivalent Rh atoms to form CRh6 octahedra that share corners with six equivalent CRh6 octahedra and faces with eight equivalent GdRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195323
title: Materials Data on USiRh by Materials Project

description: URhSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to two equivalent U, six equivalent Rh, and five equivalent Si atoms. Both U–U bond lengths are 2.69 Å. There are a spread of U–Rh bond distances ranging from 3.02–3.39 Å. There are a spread of U–Si bond distances ranging from 2.88–2.97 Å. Rh is bonded in a 4-coordinate geometry to six equivalent U and four equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.51 Å. Si is bonded in a 9-coordinate geometry to five equivalent U and four equivalent Rh atoms.
DOI: 10.17188/1195324
title: Materials Data on LuNiSb by Materials Project

description: LuNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sb atoms. All Lu–Ni bond lengths are 2.71 Å. All Lu–Sb bond lengths are 3.13 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.71 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Ni atoms.
DOI: 10.17188/1195325
title: Materials Data on PrRuO3 by Materials Project

description: PrRuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.72 Å. Ru3+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ru–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ru3+ atoms to form distorted corner-sharing OPr2Ru2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two equivalent Ru3+ atoms.
DOI: 10.17188/1195326
title: Materials Data on LiInSe2 by Materials Project

description: LiInSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Se2- atoms to form LiSe4 tetrahedra that share corners with four equivalent LiSe4 tetrahedra and corners with eight equivalent InSe4 tetrahedra. All Li–Se bond lengths are 2.58 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight equivalent LiSe4 tetrahedra. All In–Se bond lengths are 2.63 Å. Se2- is bonded to two equivalent Li1+ and two equivalent In3+ atoms to form corner-sharing SeLi2In2 tetrahedra.
DOI: 10.17188/1195327
title: Materials Data on GdCuAs2 by Materials Project

description: GdCuAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (2.97 Å) and four longer (3.07 Å) Gd–As bond lengths. Cu1+ is bonded to four equivalent As2- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.51 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent As2- atoms. All As–As bond lengths are 2.78 Å. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Cu1+ atoms.