cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283704
title: Materials Data on Sr4Ru3O10 by Materials Project

description: Sr4Ru3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.13 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ru–O bond distances ranging from 1.99–2.07 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.00 Å) and four longer (2.02 Å) Ru–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ru4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ru4+ atoms. In the fourth O2- site, O2- is bonded to five equivalent Sr2+ and one Ru4+ atom to form distorted OSr5Ru octahedra that share corners with five OSr4Ru2 octahedra and edges with eight equivalent OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–8°.
DOI: 10.17188/1283705
title: Materials Data on K3Ga13 by Materials Project

description: K3Ga13 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to two K and thirteen Ga atoms. There are one shorter (3.64 Å) and one longer (3.97 Å) K–K bond lengths. There are a spread of K–Ga bond distances ranging from 3.31–4.00 Å. In the second K site, K is bonded in a 1-coordinate geometry to one K and fourteen Ga atoms. There are a spread of K–Ga bond distances ranging from 3.40–3.79 Å. In the third K site, K is bonded in a 6-coordinate geometry to one K and eight Ga atoms. There are a spread of K–Ga bond distances ranging from 3.45–3.88 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.77 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to two K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–2.75 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–2.80 Å. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to three equivalent K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.86 Å. In the fifth Ga site, Ga is bonded in a 7-coordinate geometry to three K and four Ga atoms. The Ga–Ga bond length is 2.61 Å. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. Both Ga–Ga bond lengths are 2.60 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four K and five Ga atoms. There are two shorter (2.65 Å) and one longer (2.75 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent K and three Ga atoms. The Ga–Ga bond length is 2.51 Å. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to seven Ga atoms. All Ga–Ga bond lengths are 2.87 Å. In the tenth Ga site, Ga is bonded in a 8-coordinate geometry to two K and six Ga atoms. There are one shorter (2.53 Å) and one longer (2.61 Å) Ga–Ga bond lengths. In the eleventh Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. There are one shorter (2.62 Å) and one longer (2.70 Å) Ga–Ga bond lengths.
DOI: 10.17188/1283707
title: Materials Data on SrTi2O5 by Materials Project

description: TiO2SrTiO3 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one TiO2SrTiO3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.52 Å) and two longer (2.60 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.65 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.77 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Ti–O bond distances ranging from 1.85–2.23 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.36 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO5 trigonal bipyramid and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.65–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1283708
title: Materials Data on LaCu3(RuO3)4 by Materials Project

description: LaCu3(RuO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share faces with eight equivalent RuO6 octahedra. All La–O bond lengths are 2.65 Å. Ru+4.50+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Ru–O bond lengths are 2.02 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Ru+4.50+, and one Cu1+ atom.
DOI: 10.17188/1283709
title: Materials Data on Ce4(SiS4)3 by Materials Project

description: Ce4(SiS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.06 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.39 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SCe3Si tetrahedra.
DOI: 10.17188/1283710
title: Materials Data on Ce3B2(ClO2)3 by Materials Project

description: Ce3B2(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.91 Å. There are a spread of Ce–Cl bond distances ranging from 2.88–3.20 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one B3+ atom. Cl1- is bonded in a 2-coordinate geometry to four equivalent Ce3+ atoms.
DOI: 10.17188/1283711
title: Materials Data on Nb3TlVCl11 by Materials Project

description: Nb3VTlCl11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share an edgeedge with one VCl6 octahedra and edges with three NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.67 Å. In the second Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form distorted NbCl6 octahedra that share edges with two equivalent NbCl6 octahedra and a faceface with one VCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.65 Å. V4+ is bonded to six Cl1- atoms to form VCl6 octahedra that share edges with two equivalent NbCl6 octahedra and a faceface with one NbCl6 octahedra. There are a spread of V–Cl bond distances ranging from 2.44–2.48 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.33–3.78 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb2+, one V4+, and one Tl1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb2+ and one Tl1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Nb2+, one V4+, and one Tl1+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Nb2+, one V4+, and two equivalent Tl1+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one V4+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Nb2+ and one Tl1+ atom.
DOI: 10.17188/1283713
title: Materials Data on CeSI by Materials Project

description: CeSI crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to four equivalent S2- and three equivalent I1- atoms. There are three shorter (2.83 Å) and one longer (2.84 Å) Ce–S bond lengths. There are a spread of Ce–I bond distances ranging from 3.27–3.47 Å. S2- is bonded to four equivalent Ce3+ atoms to form a mixture of distorted edge and corner-sharing SCe4 tetrahedra. I1- is bonded in a 3-coordinate geometry to three equivalent Ce3+ atoms.
DOI: 10.17188/1283716
title: Materials Data on Np3Se3O13 by Materials Project

description: Np3Se3O13 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Np+6.67+ sites. In the first Np+6.67+ site, Np+6.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 2.34–2.43 Å. In the second Np+6.67+ site, Np+6.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing NpO7 pentagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.91–2.53 Å. In the third Np+6.67+ site, Np+6.67+ is bonded to eight O2- atoms to form a mixture of distorted edge and corner-sharing NpO8 hexagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.90–2.63 Å. There are three inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. In the second Se2+ site, Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the third Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np+6.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Np+6.67+ and one Se2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Np+6.67+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Np+6.67+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Np+6.67+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Np+6.67+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Np+6.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np+6.67+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Np+6.67+ and one Se2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np+6.67+ and one Se2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np+6.67+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Np+6.67+ and one Se2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np+6.67+ and one Se2+ atom.
DOI: 10.17188/1283720
title: Materials Data on GaSe2 by Materials Project

description: GaSe2 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ga3+ is bonded to four Se+1.50- atoms to form corner-sharing GaSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.43 Å) Ga–Se bond lengths. There are three inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a water-like geometry to two equivalent Ga3+ atoms.
DOI: 10.17188/1283721
title: Materials Data on As2Pb14Cl4O17 by Materials Project

description: Pb14As2O17Cl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.87 Å. There are a spread of Pb–Cl bond distances ranging from 3.09–3.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.30 Å) and one longer (2.52 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.37–3.69 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.91 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.41 Å. There are a spread of Pb–Cl bond distances ranging from 3.17–3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.49 Å. There are a spread of Pb–Cl bond distances ranging from 3.36–3.48 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.90 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–3.03 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded in a single-bond geometry to four Pb2+ and one As5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to seven Pb2+ atoms.
DOI: 10.17188/1283723
title: Materials Data on K6Fe24S26Cl by Materials Project

description: K6Fe24S26Cl crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to eight S and one Cl atom. There are a spread of K–S bond distances ranging from 3.17–3.33 Å. The K–Cl bond length is 2.98 Å. In the second K site, K is bonded in a 9-coordinate geometry to eight S and one Cl atom. There are four shorter (3.18 Å) and four longer (3.37 Å) K–S bond lengths. The K–Cl bond length is 3.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four S atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.19 Å. In the second Fe site, Fe is bonded to four S atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.19 Å. There are five inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to four equivalent Fe atoms. In the second S site, S is bonded in a 6-coordinate geometry to two equivalent K and four equivalent Fe atoms. In the third S site, S is bonded in a 5-coordinate geometry to one K and four equivalent Fe atoms. In the fourth S site, S is bonded in a 6-coordinate geometry to two equivalent K and four equivalent Fe atoms. In the fifth S site, S is bonded in a 6-coordinate geometry to three K and three Fe atoms. Cl is bonded in an octahedral geometry to six K atoms.
DOI: 10.17188/1283724
title: Materials Data on Tl2Te3 by Materials Project

description: Tl2Te3 is beta Boron-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.39–3.71 Å. In the second Tl3+ site, Tl3+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.52–3.75 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tl3+ and three Te2- atoms. There are a spread of Te–Te bond distances ranging from 2.88–3.27 Å. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to six Tl3+ and two Te2- atoms. The Te–Te bond length is 3.13 Å. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tl3+ and three Te2- atoms.
DOI: 10.17188/1283725
title: Materials Data on GdP5 by Materials Project

description: GdP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of Gd–P bond distances ranging from 2.97–3.01 Å. There are three inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to one Gd3+ and three P+0.60- atoms to form distorted PGdP3 tetrahedra that share corners with nine PGd2P2 tetrahedra and an edgeedge with one PGdP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.18–2.23 Å. In the second P+0.60- site, P+0.60- is bonded to two equivalent Gd3+ and two P+0.60- atoms to form PGd2P2 tetrahedra that share corners with fifteen PGdP3 tetrahedra and an edgeedge with one PGd2P2 tetrahedra. The P–P bond length is 2.23 Å. In the third P+0.60- site, P+0.60- is bonded to two equivalent Gd3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PGd2P2 tetrahedra.
DOI: 10.17188/1283727
title: Materials Data on Ca5CuPb3 by Materials Project

description: Ca5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing CaCu2Pb5 pentagonal bipyramids. Both Ca–Cu bond lengths are 2.98 Å. There are a spread of Ca–Pb bond distances ranging from 3.29–3.68 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ca–Pb bond lengths are 3.38 Å. Cu is bonded to six equivalent Ca atoms to form face-sharing CuCa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ca atoms.
DOI: 10.5281/zenodo.4480404
title: Parenting costs time: Changes in pair bond maintenance across pregnancy and infant rearing in a monogamous primate (Plecturocebus cupreus) [dataset]

description: Relationships support social animals’ health, but maintaining relationships is challenging. When transitioning to parenthood, new parents balance pair-bond maintenance with infant care. We studied pair-bond maintenance via affiliation in 22 adult titi monkey pairs (<em>Plecturocebus cupreus</em>) for 16 months centered around their first offspring’s birth. Pair affiliation peaked during pregnancy, decreased across the postpartum period, and rose after reaching minimum affiliation 32.6 weeks postpartum. Pairs in which fathers infant-carry more than average had lower affiliation at the infant’s birth and return to an increase in affiliation sooner. Parents of infants who were slow to independence had higher rates of affiliation. Titi monkey infants actively prefer their fathers; mothers may avoid their infant-carrying mate, suggesting infants play an active role in parental affiliative decline. Our data supports previous findings that affiliation between partners declines following an infant’s birth, but demonstrates new knowledge about the extent and duration of affiliative decline.