cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275699
title: Materials Data on TaCo2 by Materials Project

description: Co2Ta is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Co atoms. There are one shorter (2.87 Å) and three longer (2.93 Å) Ta–Ta bond lengths. There are a spread of Ta–Co bond distances ranging from 2.78–2.80 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Ta and six equivalent Co atoms to form a mixture of corner, edge, and face-sharing CoTa6Co6 cuboctahedra. All Co–Co bond lengths are 2.38 Å. In the second Co site, Co is bonded to six equivalent Ta and six Co atoms to form a mixture of corner, edge, and face-sharing CoTa6Co6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.41 Å) Co–Co bond lengths.
DOI: 10.17188/1275700
title: Materials Data on AgTe3I by Materials Project

description: AgTe3I crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent Te and two equivalent I1- atoms to form AgTe2I2 tetrahedra that share corners with two equivalent TeAgTe2I2 square pyramids, corners with two equivalent AgTe2I2 tetrahedra, and edges with four equivalent TeAgTe2I2 square pyramids. Both Ag–Te bond lengths are 2.81 Å. Both Ag–I bond lengths are 2.94 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a square co-planar geometry to two equivalent Te and two equivalent I1- atoms. Both Te–Te bond lengths are 2.77 Å. Both Te–I bond lengths are 3.99 Å. In the second Te site, Te is bonded to one Ag1+, two Te, and two equivalent I1- atoms to form distorted TeAgTe2I2 square pyramids that share corners with five equivalent TeAgTe2I2 square pyramids, a cornercorner with one AgTe2I2 tetrahedra, edges with two equivalent AgTe2I2 tetrahedra, and a faceface with one TeAgTe2I2 square pyramid. The Te–Te bond length is 2.83 Å. There are one shorter (3.78 Å) and one longer (3.93 Å) Te–I bond lengths. I1- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and six Te atoms.
DOI: 10.17188/1275701
title: Materials Data on CaIr2 by Materials Project

description: CaIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Ca–Ir bond lengths are 3.15 Å. Ir is bonded to six equivalent Ca and six equivalent Ir atoms to form a mixture of corner, edge, and face-sharing IrCa6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.68 Å.
DOI: 10.17188/1275702
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275703
title: Materials Data on Yb8Tl3 by Materials Project

description: Yb8Tl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.22–3.63 Å. In the second Yb site, Yb is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.22–3.61 Å. In the third Yb site, Yb is bonded in a 3-coordinate geometry to three Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.34–3.68 Å. In the fourth Yb site, Yb is bonded in a 2-coordinate geometry to four Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.21–3.74 Å. In the fifth Yb site, Yb is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.27–3.41 Å. In the sixth Yb site, Yb is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.15–3.64 Å. In the seventh Yb site, Yb is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.26–3.45 Å. In the eighth Yb site, Yb is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.26–3.56 Å. There are four inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to ten Yb atoms. In the second Tl site, Tl is bonded in a 10-coordinate geometry to ten Yb atoms. In the third Tl site, Tl is bonded in a body-centered cubic geometry to eight Yb atoms. In the fourth Tl site, Tl is bonded in a distorted q6 geometry to ten Yb atoms.
DOI: 10.17188/1275705
title: Materials Data on Th6Mg23 by Materials Project

description: Mg23Th6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg and three equivalent Th atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.43 Å. All Mg–Th bond lengths are 3.71 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Th atoms to form a mixture of distorted corner and face-sharing MgTh3Mg9 cuboctahedra. There are three shorter (2.92 Å) and three longer (3.24 Å) Mg–Mg bond lengths. All Mg–Th bond lengths are 3.45 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent Th atoms to form distorted MgTh4Mg8 cuboctahedra that share corners with twelve MgTh4Mg8 cuboctahedra and faces with sixteen MgTh3Mg9 cuboctahedra. All Mg–Th bond lengths are 3.70 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Th is bonded in a 4-coordinate geometry to twelve Mg and four equivalent Th atoms. All Th–Th bond lengths are 3.72 Å.
DOI: 10.17188/1275706
title: Materials Data on Tl2CN2 by Materials Project

description: Tl2CN2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Tl2CN2 sheet oriented in the (0, 1, -1) direction. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.60–2.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.58–2.66 Å. In the third Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.59–2.69 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Tl1+ and one C4+ atom. In the second N3- site, N3- is bonded to three Tl1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NTl3C tetrahedra. In the third N3- site, N3- is bonded to three Tl1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NTl3C tetrahedra.
DOI: 10.17188/1275707
title: Materials Data on RbNb3VCl11 by Materials Project

description: RbNb3VCl11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form distorted RbCl12 cuboctahedra that share corners with two equivalent RbCl12 cuboctahedra, corners with two equivalent VCl6 octahedra, corners with ten NbCl6 octahedra, edges with two equivalent RbCl12 cuboctahedra, faces with two equivalent NbCl6 octahedra, and faces with two equivalent VCl6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of Rb–Cl bond distances ranging from 3.49–3.89 Å. There are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form distorted NbCl6 octahedra that share corners with two equivalent RbCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, faces with two equivalent RbCl12 cuboctahedra, and a faceface with one VCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.64 Å. In the second Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with four equivalent RbCl12 cuboctahedra, an edgeedge with one VCl6 octahedra, and edges with three NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.68 Å. V4+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with two equivalent RbCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, faces with two equivalent RbCl12 cuboctahedra, and a faceface with one NbCl6 octahedra. There are a spread of V–Cl bond distances ranging from 2.44–2.49 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Nb2+, and one V4+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+, one Nb2+, and one V4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Rb1+ and two equivalent Nb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Nb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one V4+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Nb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Nb2+, and one V4+ atom.
DOI: 10.17188/1275708
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of thirteen CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275709
title: Materials Data on Ba14Na7CaN6 by Materials Project

description: Na7Ba14CaN6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to one Na and six Ba atoms. The Na–Na bond length is 3.61 Å. There are three shorter (4.03 Å) and three longer (4.19 Å) Na–Ba bond lengths. In the second Na site, Na is bonded in a 10-coordinate geometry to two equivalent Na and eight Ba atoms. Both Na–Na bond lengths are 3.77 Å. There are a spread of Na–Ba bond distances ranging from 4.17–4.52 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to five Na and three equivalent Ba atoms. The Na–Na bond length is 3.58 Å. All Na–Ba bond lengths are 4.32 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to four Na and one N atom. The Ba–N bond length is 2.50 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.79 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to two Na and three equivalent N atoms. There are a spread of Ba–N bond distances ranging from 2.77–2.80 Å. Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.57 Å. N is bonded to five Ba and one Ca atom to form a mixture of distorted face and corner-sharing NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1275710
title: Materials Data on Tm3Mn3Ga2Si by Materials Project

description: Tm3Mn3Ga2Si crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to six equivalent Mn, four equivalent Ga, and one Si atom. There are four shorter (3.13 Å) and two longer (3.26 Å) Tm–Mn bond lengths. All Tm–Ga bond lengths are 2.88 Å. The Tm–Si bond length is 2.84 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Tm, two equivalent Mn, two equivalent Ga, and two equivalent Si atoms. Both Mn–Mn bond lengths are 2.70 Å. Both Mn–Ga bond lengths are 2.82 Å. Both Mn–Si bond lengths are 2.48 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Mn atoms. Si is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Mn atoms.
DOI: 10.17188/1275711
title: Materials Data on Nb2Te3 by Materials Project

description: Nb2Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Nb–Te bond distances ranging from 2.77–3.25 Å. In the second Nb3+ site, Nb3+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Nb–Te bond distances ranging from 2.81–2.94 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms.
DOI: 10.17188/1275712
title: Materials Data on Y(SiAu)2 by Materials Project

description: Y(AuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded to eight equivalent Si4- atoms to form YSi8 hexagonal bipyramids that share corners with sixteen equivalent AuSi4 tetrahedra, edges with four equivalent YSi8 hexagonal bipyramids, edges with eight equivalent AuSi4 tetrahedra, and faces with four equivalent YSi8 hexagonal bipyramids. All Y–Si bond lengths are 3.23 Å. Au+2.50+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent YSi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent YSi8 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 Y3+, four equivalent Au+2.50+, and one Si4- atom. The Si–Si bond length is 2.30 Å.
DOI: 10.17188/1275713
title: Materials Data on Ba4W(N2Cl)2 by Materials Project

description: Ba4W(N2Cl)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- and two equivalent Cl1- atoms to form distorted BaN4Cl2 pentagonal pyramids that share corners with four equivalent BaN2Cl4 octahedra, corners with two equivalent BaN4Cl2 pentagonal pyramids, and corners with four equivalent WN4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Ba–N bond distances ranging from 2.71–2.79 Å. Both Ba–Cl bond lengths are 3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six N3- and two Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.81–3.27 Å. There are one shorter (3.34 Å) and one longer (3.46 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six N3- and two Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.25 Å. There are one shorter (3.26 Å) and one longer (3.60 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to two N3- and four Cl1- atoms to form BaN2Cl4 octahedra that share corners with two equivalent BaN2Cl4 octahedra, corners with four equivalent BaN4Cl2 pentagonal pyramids, edges with two equivalent BaN2Cl4 octahedra, and an edgeedge with one WN4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.64 Å) and one longer (2.69 Å) Ba–N bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.13–3.33 Å. W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with four equivalent BaN4Cl2 pentagonal pyramids and an edgeedge with one BaN2Cl4 octahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) W–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted corner and edge-sharing ClBa5 square pyramids. In the second Cl1- site, Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted corner and edge-sharing ClBa5 square pyramids.
DOI: 10.17188/1275714
title: Materials Data on TaN by Materials Project

description: TaN crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta3+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are four shorter (2.20 Å) and two longer (2.68 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ta3+ atoms to form a mixture of distorted face, edge, and corner-sharing NTa6 pentagonal pyramids. In the second N3- site, N3- is bonded in a hexagonal planar geometry to six equivalent Ta3+ atoms.
DOI: 10.17188/1275715
title: Materials Data on CsNb6I11 by Materials Project

description: CsNb6I11 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form CsI12 cuboctahedra that share corners with twelve equivalent NbI5 square pyramids, faces with two equivalent CsI12 cuboctahedra, and faces with six equivalent NbI5 square pyramids. There are six shorter (4.26 Å) and six longer (4.42 Å) Cs–I bond lengths. Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share corners with two equivalent CsI12 cuboctahedra, a cornercorner with one NbI5 square pyramid, edges with four equivalent NbI5 square pyramids, and a faceface with one CsI12 cuboctahedra. There are a spread of Nb–I bond distances ranging from 2.87–3.07 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to one Cs and three equivalent Nb atoms. In the second I site, I is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two equivalent Nb atoms. In the third I site, I is bonded in a 3-coordinate geometry to three equivalent Nb atoms.
DOI: 10.5281/zenodo.4479508
title: Coastal stormwater wet pond water quality and sediment nitrogen cycling across a range of temperatures and antecedent precipitation

description: This dataset contains measurements of water quality and gas and nutrient fluxes from stormwater wet pond sediments in coastal North Carolina, USA. Includes measurements from seven sampling events across a range of temperatures (19 - 31 degrees C) and antecedent precipitation.
DOI: 10.17188/1275716
title: Materials Data on Eu(CoAs)2 by Materials Project

description: EuCo2As2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Eu–As bond lengths are 3.20 Å. Co2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.33 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Eu2+ and four equivalent Co2+ atoms.
DOI: 10.5281/zenodo.4479507
title: Coastal stormwater wet pond water quality and sediment nitrogen cycling across a range of temperatures and antecedent precipitation

description: This dataset contains measurements of water quality and gas and nutrient fluxes from stormwater wet pond sediments in coastal North Carolina, USA. Includes measurements from seven sampling events across a range of temperatures (19 - 31 degrees C) and antecedent precipitation.
DOI: 10.17188/1275717
title: Materials Data on Mg6Si7Ni16 by Materials Project

description: Mg6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.87 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.50 Å) Ni–Si bond lengths. In the second Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.30 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Ni1+ atoms. In the second Si4- site, Si4- is bonded to four equivalent Mg2+ and eight Ni1+ atoms to form a mixture of face and corner-sharing SiMg4Ni8 cuboctahedra.
DOI: 10.17188/1275718
title: Materials Data on Te by Materials Project

description: Te is alpha Selenium structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Te sites. In the first Te site, Te is bonded to six Te atoms to form a mixture of edge and corner-sharing TeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Te–Te bond distances ranging from 3.07–3.43 Å. In the second Te site, Te is bonded to six equivalent Te atoms to form a mixture of edge and corner-sharing TeTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°.
DOI: 10.17188/1275719
title: Materials Data on LaCo5 by Materials Project

description: LaCo5 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. La is bonded in a 2-coordinate geometry to eighteen Co atoms. There are a spread of La–Co bond distances ranging from 2.76–3.25 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent La and eight Co atoms to form a mixture of edge, face, and corner-sharing CoLa4Co8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.52 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 1-coordinate geometry to three equivalent La and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.46–2.84 Å. In the third Co site, Co is bonded to four equivalent La and eight Co atoms to form a mixture of edge, face, and corner-sharing CoLa4Co8 cuboctahedra. Both Co–Co bond lengths are 2.54 Å.