cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192758
title: Materials Data on Rb3Sm(PS4)2 by Materials Project

description: Rb3Sm(PS4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–4.02 Å. In the second Rb1+ site, Rb1+ is bonded to seven S2- atoms to form distorted RbS7 hexagonal pyramids that share corners with two equivalent RbS7 hexagonal pyramids, a cornercorner with one PS4 tetrahedra, and edges with three PS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.34–3.63 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.89 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–3.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one RbS7 hexagonal pyramid and edges with two equivalent RbS7 hexagonal pyramids. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one RbS7 hexagonal pyramid. There are three shorter (2.05 Å) and one longer (2.07 Å) P–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Sm3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Sm3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+, one Sm3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent Sm3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Sm3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Sm3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Sm3+, and one P5+ atom.
DOI: 10.17188/1192759
title: Materials Data on K3BeF5 by Materials Project

description: K3BeF5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.89 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to ten F1- atoms. There are two shorter (2.73 Å) and eight longer (3.03 Å) K–F bond lengths. Be2+ is bonded in a tetrahedral geometry to four equivalent F1- atoms. All Be–F bond lengths are 1.57 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Be2+ atom. In the second F1- site, F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°.
DOI: 10.17188/1192760
title: Materials Data on RbYP2O7 by Materials Project

description: RbYP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.61 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.22–2.31 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 three equivalent YO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–50°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Y3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Y3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Y3+, and one P5+ atom.
DOI: 10.17188/1192761
title: Materials Data on YZn by Materials Project

description: YZn is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded to six equivalent Zn atoms to form a mixture of corner and edge-sharing YZn6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Zn bond lengths are 2.96 Å. Zn is bonded to six equivalent Y atoms to form a mixture of corner and edge-sharing ZnY6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192762
title: Materials Data on K3Na(RuO4)2 by Materials Project

description: K3Na(RuO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.19 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.18 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ru–O bond distances ranging from 1.78–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Ru6+ atom.
DOI: 10.17188/1192764
title: Materials Data on Cs2Hg6S7 by Materials Project

description: Cs2Hg6S7 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.71 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.40–3.53 Å. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 trigonal pyramids. There are a spread of Hg–S bond distances ranging from 2.53–2.84 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Hg2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and four equivalent Hg2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and four Hg2+ atoms.
DOI: 10.17188/1192765
title: Materials Data on PrF3 by Materials Project

description: PrF3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to twelve F1- atoms. There are a spread of Pr–F bond distances ranging from 2.39–2.96 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Pr3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Pr3+ and one F1- atom. The F–F bond length is 2.53 Å. In the third F1- site, F1- is bonded to six equivalent Pr3+ and six equivalent F1- atoms to form face-sharing FPr6F6 cuboctahedra.
DOI: 10.17188/1192766
title: Materials Data on Ba2TiS4 by Materials Project

description: Ba2TiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.69 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.64 Å. Ti4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ti–S bond distances ranging from 2.24–2.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ti4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ti4+ atom.
DOI: 10.17188/1192767
title: Materials Data on SiO2 by Materials Project

description: SiO2 is low (alpha) Cristobalite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1192768
title: Materials Data on Al5Rh2 by Materials Project

description: Al5Rh2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to nine Al atoms. There are six shorter (2.46 Å) and three longer (2.69 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Rh–Al bond distances ranging from 2.48–2.79 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Rh atoms to form distorted face-sharing AlRh6 cuboctahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three Rh atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to four Rh atoms.
DOI: 10.17188/1192770
title: Materials Data on Ba2ZnO3 by Materials Project

description: Ba2ZnO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.36 Å. In the second Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four equivalent BaO7 pentagonal bipyramids, a cornercorner with one ZnO4 tetrahedra, edges with three equivalent BaO7 pentagonal bipyramids, and edges with four equivalent ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent ZnO4 tetrahedra, and edges with four equivalent BaO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted octahedral geometry to four Ba2+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Ba2+ and one Zn2+ atom.
DOI: 10.17188/1192771
title: Materials Data on Rb3SbSe3 by Materials Project

description: Rb3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.46 Å) and three longer (3.64 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are three shorter (3.73 Å) and three longer (3.89 Å) Rb–Se bond lengths. In the third Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are three shorter (3.48 Å) and three longer (3.61 Å) Rb–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.60 Å. Se2- is bonded to six Rb1+ and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing SeRb6Sb pentagonal bipyramids.
DOI: 10.17188/1192772
title: Materials Data on Tb2SiSeO4 by Materials Project

description: Tb2SiSeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and six O2- atoms. Both Tb–Se bond lengths are 3.06 Å. There are a spread of Tb–O bond distances ranging from 2.37–2.45 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to two equivalent Se2- and six O2- atoms. There are one shorter (2.89 Å) and one longer (3.00 Å) Tb–Se bond lengths. There are a spread of Tb–O bond distances ranging from 2.41–2.55 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. Se2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom.
DOI: 10.17188/1192773
title: Materials Data on CaGa4O7 by Materials Project

description: CaGa4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to five O2- atoms to form CaO5 trigonal bipyramids that share corners with ten GaO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.36 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with five GaO4 tetrahedra and corners with three equivalent CaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.84–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six GaO4 tetrahedra and corners with two equivalent CaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.82–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.
DOI: 10.17188/1192774
title: Materials Data on Y3CuGeSe7 by Materials Project

description: Y3CuGeSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.44 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.37 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.37 Å) and three longer (2.40 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Y3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Y3+ and one Cu1+ atom.
DOI: 10.17188/1192775
title: Materials Data on Ba2SnS3F2 by Materials Project

description: Ba2SnS3F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to one S2- and four equivalent F1- atoms. The Ba–S bond length is 3.40 Å. All Ba–F bond lengths are 2.71 Å. Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.37–2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.
DOI: 10.17188/1192776
title: Materials Data on NbSeOF7 by Materials Project

description: NbSeOF7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NbSeOF7 clusters. Nb5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 2.19 Å. There are a spread of Nb–F bond distances ranging from 1.87–1.94 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to one O2- and two equivalent F1- atoms. The Se–O bond length is 1.65 Å. Both Se–F bond lengths are 1.76 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Se4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1192777
title: Materials Data on Ca2P2O7 by Materials Project

description: Ca2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.30–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent 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 two Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom.
DOI: 10.17188/1192778
title: Materials Data on ZnP2PbO7 by Materials Project

description: ZnPbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.15 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.90 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 a cornercorner with one PO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one P5+ atom.
DOI: 10.17188/1192779
title: Materials Data on Zr3Ni3Sb4 by Materials Project

description: Zr3Ni3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Zr2+ is bonded in a 8-coordinate geometry to eight equivalent Sb3- atoms. There are four shorter (3.16 Å) and four longer (3.17 Å) Zr–Sb bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Ni–Sb bond lengths are 2.55 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent Zr2+ and three equivalent Ni2+ atoms.