cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1198890
title: Materials Data on TbInCu2 by Materials Project

description: TbCu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Tb–Cu bond lengths are 2.88 Å. All Tb–In bond lengths are 3.33 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent In atoms. All Cu–In bond lengths are 2.88 Å. In is bonded in a 8-coordinate geometry to six equivalent Tb and eight equivalent Cu atoms.
DOI: 10.17188/1198891
title: Materials Data on BaIn4 by Materials Project

description: BaIn4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to sixteen In atoms. There are eight shorter (3.85 Å) and eight longer (3.98 Å) Ba–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent In atoms. All In–In bond lengths are 3.01 Å. In the second In site, In is bonded in a 9-coordinate geometry to four equivalent Ba and five In atoms. The In–In bond length is 2.86 Å.
DOI: 10.17188/1198892
title: Materials Data on CuSeO3 by Materials Project

description: CuSeO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.31 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom.
DOI: 10.17188/1198893
title: Materials Data on ZrSnPd by Materials Project

description: PdZrSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to six equivalent Pd and four equivalent Sn atoms. All Zr–Pd bond lengths are 3.26 Å. All Zr–Sn bond lengths are 2.82 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Zr and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.82 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Pd atoms.
DOI: 10.17188/1198894
title: Materials Data on UTe by Materials Project

description: UTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded to six equivalent Te atoms to form a mixture of edge and corner-sharing UTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–Te bond lengths are 3.08 Å. Te is bonded to six equivalent U atoms to form a mixture of edge and corner-sharing TeU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1198895
title: Materials Data on TbCdF6 by Materials Project

description: CdTbF6 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.23 Å) and four longer (2.39 Å) Tb–F bond lengths. Cd2+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.18 Å) and two longer (2.48 Å) Cd–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb4+ and one Cd2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Tb4+ and one Cd2+ atom.
DOI: 10.17188/1198896
title: Materials Data on InSe by Materials Project

description: InSe is black P-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of six InSe sheets oriented in the (0, 0, 1) direction. In2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All In–Se bond lengths are 2.68 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In2+ atoms.
DOI: 10.17188/1198897
title: Materials Data on Pb by Materials Project

description: Pb is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pb is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Pb–Pb bond lengths are 3.47 Å.
DOI: 10.17188/1198898
title: Materials Data on Te2W by Materials Project

description: WTe2 is Molybdenite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two WTe2 sheets oriented in the (0, 0, 1) direction. W4+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. There are a spread of W–Te bond distances ranging from 2.73–2.84 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms.
DOI: 10.17188/1198899
title: Materials Data on LiPPbO4 by Materials Project

description: LiPbPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.12 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, two Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom.
DOI: 10.17188/1198900
title: Materials Data on NdSnPd by Materials Project

description: NdPdSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sn atoms. There are a spread of Nd–Pd bond distances ranging from 3.17–3.48 Å. There are a spread of Nd–Sn bond distances ranging from 3.28–3.39 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.74–2.93 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Pd atoms.
DOI: 10.17188/1198901
title: Materials Data on NdInCu by Materials Project

description: NdCuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. There are four shorter (3.07 Å) and one longer (3.14 Å) Nd–Cu bond lengths. There are two shorter (3.29 Å) and four longer (3.42 Å) Nd–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent In atoms. All Cu–In bond lengths are 2.91 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent In atoms. All Cu–In bond lengths are 2.79 Å. In is bonded in a 12-coordinate geometry to six equivalent Nd and four Cu atoms.
DOI: 10.17188/1198902
title: Materials Data on DyFeSi by Materials Project

description: DyFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to four equivalent Fe and five equivalent Si atoms. All Dy–Fe bond lengths are 2.87 Å. There are four shorter (2.99 Å) and one longer (3.27 Å) Dy–Si bond lengths. Fe is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Si atoms. All Fe–Si bond lengths are 2.33 Å. Si is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Fe atoms.
DOI: 10.17188/1198903
title: Materials Data on SmCu5 by Materials Project

description: SmCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to eighteen Cu atoms. There are six shorter (2.93 Å) and twelve longer (3.26 Å) Sm–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.52 Å. In the second Cu site, Cu is bonded to four equivalent Sm and eight Cu atoms to form a mixture of edge, corner, and face-sharing CuSm4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å.
DOI: 10.17188/1198904
title: Materials Data on V3Se4 by Materials Project

description: V3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to six Se2- atoms to form a mixture of distorted edge, face, and corner-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of V–Se bond distances ranging from 2.44–2.77 Å. In the second V+2.67+ site, V+2.67+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are two shorter (2.53 Å) and four longer (2.58 Å) V–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four V+2.67+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five V+2.67+ atoms.
DOI: 10.17188/1198905
title: Materials Data on ScFeSi by Materials Project

description: ScFeSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded in a 5-coordinate geometry to six equivalent Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.04 Å. Fe2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing FeSi4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.40 Å) Fe–Si bond lengths. Si4- is bonded in a 10-coordinate geometry to six equivalent Sc2+ and four equivalent Fe2+ atoms.
DOI: 10.17188/1198906
title: Materials Data on Mn2Co3Ge by Materials Project

description: Mn2Co3Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to four equivalent Mn, nine equivalent Co, and three equivalent Ge atoms. There are one shorter (2.82 Å) and three longer (2.94 Å) Mn–Mn bond lengths. There are three shorter (2.74 Å) and six longer (2.78 Å) Mn–Co bond lengths. All Mn–Ge bond lengths are 2.81 Å. Co is bonded to six equivalent Mn, four equivalent Co, and two equivalent Ge atoms to form distorted CoMn6Co4Ge2 cuboctahedra that share corners with four equivalent GeMn6Co6 cuboctahedra, corners with fourteen equivalent CoMn6Co4Ge2 cuboctahedra, edges with six equivalent CoMn6Co4Ge2 cuboctahedra, faces with six equivalent GeMn6Co6 cuboctahedra, and faces with twelve equivalent CoMn6Co4Ge2 cuboctahedra. There are two shorter (2.30 Å) and two longer (2.50 Å) Co–Co bond lengths. Both Co–Ge bond lengths are 2.39 Å. Ge is bonded to six equivalent Mn and six equivalent Co atoms to form GeMn6Co6 cuboctahedra that share corners with twelve equivalent CoMn6Co4Ge2 cuboctahedra, edges with six equivalent GeMn6Co6 cuboctahedra, faces with two equivalent GeMn6Co6 cuboctahedra, and faces with eighteen equivalent CoMn6Co4Ge2 cuboctahedra.
DOI: 10.17188/1198907
title: Materials Data on Ni8Ge2B3 by Materials Project

description: Ni8B3Ge2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to one B and four equivalent Ge atoms. The Ni–B bond length is 2.32 Å. All Ni–Ge bond lengths are 2.44 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to four B and two equivalent Ge atoms. There are three shorter (2.09 Å) and one longer (2.39 Å) Ni–B bond lengths. Both Ni–Ge bond lengths are 2.50 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent B and two equivalent Ge atoms. Both Ni–B bond lengths are 2.09 Å. Both Ni–Ge bond lengths are 2.42 Å. In the fourth Ni site, Ni is bonded in a 6-coordinate geometry to three equivalent B and three equivalent Ge atoms. There are two shorter (2.16 Å) and one longer (2.22 Å) Ni–B bond lengths. There are one shorter (2.40 Å) and two longer (2.55 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three B and one Ge atom. There are one shorter (2.05 Å) and two longer (2.07 Å) Ni–B bond lengths. The Ni–Ge bond length is 2.37 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to nine Ni atoms. In the second B site, B is bonded in a 9-coordinate geometry to seven Ni and two equivalent B atoms. Both B–B bond lengths are 1.81 Å. Ge is bonded in a 9-coordinate geometry to nine Ni atoms.
DOI: 10.17188/1198908
title: Materials Data on YIn by Materials Project

description: YIn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Y–In bond lengths are 3.27 Å. In is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1198909
title: Materials Data on BaPrO3 by Materials Project

description: BaPrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.38 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Pr–O bond distances ranging from 2.35–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Pr4+ atoms to form distorted corner-sharing OBa2Pr2 tetrahedra.
DOI: 10.17188/1198910
title: Materials Data on Mn3GeC by Materials Project

description: Mn3GeC crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two equivalent Ge and two equivalent C atoms. Both Mn–Ge bond lengths are 2.45 Å. Both Mn–C bond lengths are 1.92 Å. In the second Mn site, Mn is bonded in a distorted linear geometry to four equivalent Ge and two equivalent C atoms. All Mn–Ge bond lengths are 2.64 Å. Both Mn–C bond lengths are 2.02 Å. Ge is bonded in a 12-coordinate geometry to eight Mn atoms. C is bonded to six Mn atoms to form corner-sharing CMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°.
DOI: 10.17188/1198911
title: Materials Data on EuAgSb by Materials Project

description: EuAgSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent Sb3- atoms to form a mixture of corner, edge, and face-sharing EuSb6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Eu–Sb bond lengths are 3.46 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Ag–Sb bond lengths are 2.77 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent Eu2+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1198912
title: Materials Data on Th3Co3Sb4 by Materials Project

description: Th3Co3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Co and eight equivalent Sb atoms. All Th–Co bond lengths are 2.94 Å. There are four shorter (3.29 Å) and four longer (3.36 Å) Th–Sb bond lengths. Co is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Sb atoms. All Co–Sb bond lengths are 2.67 Å. Sb is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Co atoms.
DOI: 10.17188/1198913
title: Materials Data on TaNiB2 by Materials Project

description: TaNiB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.55 Å. Ni1+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.17 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to five equivalent Ta5+, two equivalent Ni1+, and two equivalent B3- atoms. Both B–B bond lengths are 1.80 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ta5+, three equivalent Ni1+, and two equivalent B3- atoms.
DOI: 10.17188/1198914
title: Materials Data on NaPt2 by Materials Project

description: NaPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to twelve equivalent Pt atoms. All Na–Pt bond lengths are 3.15 Å. Pt is bonded to six equivalent Na and six equivalent Pt atoms to form a mixture of corner, edge, and face-sharing PtNa6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.68 Å.
DOI: 10.17188/1198915
title: Materials Data on GdAl7Au3 by Materials Project

description: GdAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Gd–Au bond lengths are 3.27 Å. There are six shorter (3.32 Å) and six longer (3.38 Å) Gd–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Gd and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.60–2.68 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Gd and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.
DOI: 10.17188/1198916
title: Materials Data on YPd2Pb by Materials Project

description: YPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All Y–Pd bond lengths are 2.99 Å. All Y–Pb bond lengths are 3.46 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Pb atoms. All Pd–Pb bond lengths are 2.99 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Y and eight equivalent Pd atoms.
DOI: 10.17188/1198917
title: Materials Data on Ce2Ni2Sn by Materials Project

description: Ce2Ni2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.95 Å) and four longer (2.99 Å) Ce–Ni bond lengths. There are two shorter (3.26 Å) and two longer (3.34 Å) Ce–Sn bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.46 Å. Both Ni–Sn bond lengths are 2.75 Å. Sn is bonded to eight equivalent Ce and four equivalent Ni atoms to form a mixture of edge and face-sharing SnCe8Ni4 cuboctahedra.
DOI: 10.17188/1198918
title: Materials Data on LuCoC by Materials Project

description: LuCoC crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Lu3+ is bonded to four equivalent C4- atoms to form a mixture of distorted corner and edge-sharing LuC4 tetrahedra. All Lu–C bond lengths are 2.44 Å. Co1+ is bonded in a linear geometry to two equivalent C4- atoms. Both Co–C bond lengths are 1.80 Å. C4- is bonded to four equivalent Lu3+ and two equivalent Co1+ atoms to form a mixture of corner and edge-sharing CLu4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1198919
title: Materials Data on LiCu2P by Materials Project

description: LiCu2P is Sodium arsenide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are one shorter (2.57 Å) and three longer (2.61 Å) Li–P bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent P3- atoms. There are one shorter (2.35 Å) and three longer (2.70 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.33 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Li1+ and seven Cu1+ atoms.
DOI: 10.17188/1198920
title: Materials Data on CaIn2Pd by Materials Project

description: CaPdIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to three equivalent Pd and ten equivalent In atoms. There are one shorter (2.97 Å) and two longer (3.20 Å) Ca–Pd bond lengths. There are a spread of Ca–In bond distances ranging from 3.40–3.52 Å. Pd is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent In atoms. There are two shorter (2.80 Å) and four longer (2.85 Å) Pd–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent Ca and three equivalent Pd atoms.