cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283729
title: Materials Data on In4Br7 by Materials Project

description: In4Br7 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four indium molecules; eight InBr4 clusters; and two In5Br6 sheets oriented in the (0, 0, 1) direction. In each InBr4 cluster, In+1.75+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 2.52–2.55 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In+1.75+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In+1.75+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In+1.75+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.75+ atom. In each In5Br6 sheet, there are three inequivalent In+1.75+ sites. In the first In+1.75+ site, In+1.75+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.31–3.38 Å. In the second In+1.75+ site, In+1.75+ is bonded in a 5-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.24–3.29 Å. In the third In+1.75+ site, In+1.75+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.71 Å) and two longer (2.72 Å) In–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three In+1.75+ atoms. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three In+1.75+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three In+1.75+ atoms.
DOI: 10.5281/zenodo.4480403
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.
DOI: 10.17188/1283732
title: Materials Data on Rb3Tm(SO4)3 by Materials Project

description: Rb3Tm(SO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.51 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.52 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.43 Å. Tm3+ is bonded to seven O2- atoms to form TmO7 pentagonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.24–2.53 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.49 Å) and two longer (1.53 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one TmO7 pentagonal bipyramid and an edgeedge with one TmO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Tm3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Tm3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Tm3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Tm3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Tm3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Tm3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Tm3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Rb1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom.
DOI: 10.17188/1283734
title: Materials Data on Ta4Te9I4O by Materials Project

description: Ta4Te9OI4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded in a 1-coordinate geometry to five Te+1.33-, one O2-, and one I1- atom. There are a spread of Ta–Te bond distances ranging from 2.83–2.92 Å. The Ta–O bond length is 2.18 Å. The Ta–I bond length is 2.83 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded in a distorted single-bond geometry to four Te+1.33-, one O2-, and one I1- atom. There are two shorter (2.80 Å) and two longer (2.94 Å) Ta–Te bond lengths. The Ta–O bond length is 1.99 Å. The Ta–I bond length is 2.82 Å. There are five inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Ta+4.50+, one Te+1.33-, and one I1- atom. The Te–Te bond length is 2.75 Å. The Te–I bond length is 3.58 Å. In the second Te+1.33- site, Te+1.33- is bonded in a 6-coordinate geometry to two Ta+4.50+, one Te+1.33-, and three I1- atoms. The Te–Te bond length is 2.75 Å. There are a spread of Te–I bond distances ranging from 3.59–4.23 Å. In the third Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Ta+4.50+, one Te+1.33-, and two I1- atoms. There are one shorter (3.57 Å) and one longer (4.26 Å) Te–I bond lengths. In the fourth Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Ta+4.50+ and one Te+1.33- atom. In the fifth Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to two equivalent Ta+4.50+ and one O2- atom. The Te–O bond length is 2.86 Å. O2- is bonded in a 4-coordinate geometry to four Ta+4.50+ and one Te+1.33- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ta+4.50+ and three Te+1.33- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Ta+4.50+ and three Te+1.33- atoms.
DOI: 10.17188/1283735
title: Materials Data on Ca5MnPb3 by Materials Project

description: Ca5MnPb3 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 in a 7-coordinate geometry to two equivalent Mn and five equivalent Pb atoms. Both Ca–Mn bond lengths are 3.28 Å. There are a spread of Ca–Pb bond distances ranging from 3.17–3.53 Å. In the second Ca site, Ca is bonded to six equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing CaPb6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ca–Pb bond lengths are 3.50 Å. Mn is bonded to six equivalent Ca atoms to form distorted face-sharing MnCa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ca atoms.
DOI: 10.17188/1283737
title: Materials Data on CaSiSnO5 by Materials Project

description: CaSnSiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.77 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sn–O bond distances ranging from 1.98–2.14 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. All Si–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Sn4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sn4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1283738
title: Materials Data on OsPbO3 by Materials Project

description: OsPbO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Os4+ is bonded to six equivalent O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Os–O bond lengths are 1.98 Å. Pb2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.64 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Os4+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1283740
title: Materials Data on Gd6Ta4Al43 by Materials Project

description: Gd6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to one Gd, one Ta, and fifteen Al atoms. The Gd–Gd bond length is 3.34 Å. The Gd–Ta bond length is 3.44 Å. There are a spread of Gd–Al bond distances ranging from 3.01–3.42 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Gd and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.58–2.70 Å. In the second Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.64 Å) and six longer (2.83 Å) Ta–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Gd and nine Al atoms to form a mixture of corner and face-sharing AlGd3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.68–2.77 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ta and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.87 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.00 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Gd and eight Al atoms. There are two shorter (2.70 Å) and two longer (2.83 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, one Ta, and nine Al atoms. There are one shorter (2.82 Å) and two longer (3.04 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to one Gd, two Ta, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å.
DOI: 10.17188/1283741
title: Materials Data on EuZn2 by Materials Project

description: EuZn2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Eu–Zn bond distances ranging from 3.18–3.43 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Eu and four equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.83 Å.
DOI: 10.17188/1283742
title: Materials Data on K2Ti(SiO3)3 by Materials Project

description: K2TiSi3O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.16 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ti–O bond lengths are 1.97 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1283743
title: Materials Data on Pu5Rh3 by Materials Project

description: Pu5Rh3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 4-coordinate geometry to four equivalent Rh atoms. All Pu–Rh bond lengths are 2.94 Å. In the second Pu site, Pu is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Pu–Rh bond distances ranging from 2.87–3.22 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to ten Pu atoms. In the second Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Pu and two equivalent Rh atoms. Both Rh–Rh bond lengths are 2.80 Å.
DOI: 10.17188/1283744
title: Materials Data on KBaPO4 by Materials Project

description: KBaPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.20 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.09 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three equivalent Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one P5+ atom.
DOI: 10.17188/1283745
title: Materials Data on KCa10(PO4)7 by Materials Project

description: Ca10K(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.24 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.29 Å) and three longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.55 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.73 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom.
DOI: 10.17188/1283746
title: Materials Data on AgCNO by Materials Project

description: AgNCO crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ag1+ is bonded in a 5-coordinate geometry to two equivalent C4+ and three equivalent O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–C bond lengths. There are a spread of Ag–O bond distances ranging from 2.72–3.10 Å. C4+ is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one N3- atom. The C–N bond length is 1.19 Å. N3- is bonded in a linear geometry to one C4+ and one O2- atom. The N–O bond length is 1.23 Å. O2- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one N3- atom.
DOI: 10.17188/1283747
title: Materials Data on LiZr2(PO4)3 by Materials Project

description: LiZr2(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.54 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.15 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1283748
title: Materials Data on Ti2Cu(PO5)2 by Materials Project

description: Ti2Cu(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.32 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.42 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1283750
title: Materials Data on Zr5Pb3 by Materials Project

description: Zr5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Zr–Pb bond distances ranging from 3.07–3.36 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.18 Å. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.