cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202976
title: Materials Data on Cd2As3Br by Materials Project

description: Cd2As3Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cd2+ is bonded in a 4-coordinate geometry to three As1- and one Br1- atom. There are a spread of Cd–As bond distances ranging from 2.68–2.79 Å. The Cd–Br bond length is 2.83 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to two equivalent Cd2+ and two As1- atoms to form distorted corner-sharing AsCd2As2 trigonal pyramids. There are one shorter (2.46 Å) and one longer (2.48 Å) As–As bond lengths. In the second As1- site, As1- is bonded to two equivalent Cd2+ and two equivalent As1- atoms to form distorted corner-sharing AsCd2As2 tetrahedra. Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1202977
title: Materials Data on Zr6FeCl14 by Materials Project

description: Zr6Cl14Fe crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to one Fe2+ and five Cl1- atoms to form a mixture of edge and corner-sharing ZrFeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Fe bond length is 2.46 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.68 Å. In the second Zr2+ site, Zr2+ is bonded to one Fe2+ and five Cl1- atoms to form a mixture of edge and corner-sharing ZrFeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Fe bond length is 2.41 Å. There are four shorter (2.56 Å) and one longer (2.99 Å) Zr–Cl bond lengths. Fe2+ is bonded in an octahedral geometry to six Zr2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Zr2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr2+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr2+ atoms.
DOI: 10.17188/1202978
title: Materials Data on Na2Te4O9 by Materials Project

description: Na2Te4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.06–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.75 Å) and one longer (2.24 Å) Na–O bond length. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 2.11–2.94 Å. In the second Te4+ site, Te4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.50–2.63 Å. In the third Te4+ site, Te4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.44–2.71 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.45–2.37 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Te4+ atom.
DOI: 10.17188/1202979
title: Materials Data on SrC20 by Materials Project

description: SrC20 is Iron Boride-like structured and crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Sr2+ is bonded in a 2-coordinate geometry to ten C+0.10- atoms. There are a spread of Sr–C bond distances ranging from 3.01–3.16 Å. There are six inequivalent C+0.10- sites. In the first C+0.10- site, C+0.10- is bonded in a 4-coordinate geometry to one Sr2+ and three C+0.10- atoms. There is one shorter (1.43 Å) and two longer (1.45 Å) C–C bond length. In the second C+0.10- site, C+0.10- is bonded in a trigonal planar geometry to three C+0.10- atoms. There is one shorter (1.43 Å) and two longer (1.44 Å) C–C bond length. In the third C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to three C+0.10- atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the fourth C+0.10- site, C+0.10- is bonded in a 3-coordinate geometry to one Sr2+ and three C+0.10- atoms. There is one shorter (1.42 Å) and two longer (1.45 Å) C–C bond length. In the fifth C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to one Sr2+ and three C+0.10- atoms. In the sixth C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to three C+0.10- atoms.
DOI: 10.17188/1202980
title: Materials Data on Ba5(RuO5)2 by Materials Project

description: Ba5Ru2O10 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.61 Å) and three longer (2.88 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent RuO6 octahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–3.06 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are three shorter (1.92 Å) and three longer (2.08 Å) Ru–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ru5+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°.
DOI: 10.17188/1202981
title: Materials Data on CrS2 by Materials Project

description: CrS2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrS2 sheet oriented in the (0, 0, 1) direction. Cr4+ is bonded to six equivalent S2- atoms to form edge-sharing CrS6 octahedra. All Cr–S bond lengths are 2.35 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Cr4+ atoms.
DOI: 10.17188/1202982
title: Materials Data on BaReH9 by Materials Project

description: BaReH9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to eighteen H+0.56- atoms. There are six shorter (2.78 Å) and twelve longer (2.91 Å) Ba–H bond lengths. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.68 Å) and six longer (1.71 Å) Re–H bond length. There are two inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom.
DOI: 10.17188/1202983
title: Materials Data on MnInBr3 by Materials Project

description: MnInBr3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two MnInBr3 ribbons oriented in the (1, 0, 0) direction. Mn2+ is bonded to six Br1- atoms to form edge-sharing MnBr6 octahedra. There are a spread of Mn–Br bond distances ranging from 2.61–2.76 Å. In1+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.26 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Mn2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Mn2+ and two equivalent In1+ atoms.
DOI: 10.17188/1202984
title: Materials Data on Ti6CCl14 by Materials Project

description: Ti6CCl14 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ti6CCl14 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to one C4- and four Cl1- atoms to form TiCCl4 square pyramids that share a cornercorner with one TiCCl4 square pyramid and edges with four equivalent TiCCl5 octahedra. The Ti–C bond length is 2.05 Å. All Ti–Cl bond lengths are 2.37 Å. In the second Ti3+ site, Ti3+ is bonded to one C4- and five Cl1- atoms to form TiCCl5 octahedra that share corners with two equivalent TiCCl5 octahedra, edges with two equivalent TiCCl5 octahedra, and edges with two equivalent TiCCl4 square pyramids. The corner-sharing octahedra tilt angles range from 0–45°. The Ti–C bond length is 2.16 Å. There are a spread of Ti–Cl bond distances ranging from 2.37–2.58 Å. C4- is bonded in an octahedral geometry to six Ti3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ti3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ti3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1202985
title: Materials Data on Cd4P2Br3 by Materials Project

description: Cd4P2Br3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to two P+2.50- and two equivalent Br1- atoms. There are one shorter (2.51 Å) and one longer (2.55 Å) Cd–P bond lengths. There are one shorter (2.91 Å) and one longer (3.03 Å) Cd–Br bond lengths. In the second Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one P+2.50- and three equivalent Br1- atoms. The Cd–P bond length is 2.50 Å. All Cd–Br bond lengths are 2.78 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to four Cd2+ atoms to form corner-sharing PCd4 trigonal pyramids. In the second P+2.50- site, P+2.50- is bonded to three equivalent Cd2+ and one P+2.50- atom to form corner-sharing PCd3P tetrahedra. The P–P bond length is 2.20 Å. Br1- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms.
DOI: 10.17188/1202986
title: Materials Data on Mn3As2 by Materials Project

description: Mn3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five As3- atoms to form MnAs5 trigonal bipyramids that share corners with two equivalent MnAs6 octahedra, corners with eight equivalent MnAs5 square pyramids, edges with three equivalent MnAs6 octahedra, edges with two equivalent MnAs5 square pyramids, and edges with four equivalent MnAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mn–As bond distances ranging from 2.47–2.55 Å. In the second Mn2+ site, Mn2+ is bonded to five As3- atoms to form MnAs5 square pyramids that share corners with four equivalent MnAs6 octahedra, corners with eight equivalent MnAs5 trigonal bipyramids, edges with four equivalent MnAs5 square pyramids, edges with two equivalent MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mn–As bond distances ranging from 2.43–2.49 Å. In the third Mn2+ site, Mn2+ is bonded to six As3- atoms to form MnAs6 octahedra that share corners with eight equivalent MnAs5 square pyramids, corners with four equivalent MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with six equivalent MnAs5 trigonal bipyramids, and faces with two equivalent MnAs5 square pyramids. There are two shorter (2.49 Å) and four longer (2.61 Å) Mn–As bond lengths. In the fourth Mn2+ site, Mn2+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.47 Å) and two longer (2.55 Å) Mn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to eight Mn2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to seven Mn2+ atoms.
DOI: 10.17188/1202988
title: Materials Data on Hf3Te2 by Materials Project

description: Hf3Te2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Hf3Te2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Te atoms. All Hf–Te bond lengths are 2.95 Å. In the second Hf site, Hf is bonded in a distorted linear geometry to two equivalent Te atoms. Both Hf–Te bond lengths are 3.04 Å. Te is bonded in a 5-coordinate geometry to five Hf atoms.
DOI: 10.17188/1202989
title: Materials Data on BaNd2O4 by Materials Project

description: BaNd2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.06 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Nd–O bond distances ranging from 2.34–2.50 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Nd–O bond distances ranging from 2.37–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Nd3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing OBa2Nd3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms.
DOI: 10.17188/1202990
title: Materials Data on Tl5Se2Cl by Materials Project

description: Tl5Se2Cl crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three equivalent Se2- and one Cl1- atom. There are a spread of Tl–Se bond distances ranging from 3.07–3.45 Å. The Tl–Cl bond length is 3.25 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent Cl1- atoms to form distorted corner-sharing TlSe4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. All Tl–Se bond lengths are 3.34 Å. Both Tl–Cl bond lengths are 3.33 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Tl1+ atoms.
DOI: 10.17188/1202991
title: Materials Data on Tl5Se2Br by Materials Project

description: Tl5Se2Br crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to three equivalent Se2- and two equivalent Br1- atoms to form distorted TlSe3Br2 square pyramids that share corners with four equivalent TlSe4Br2 octahedra, corners with twelve equivalent TlSe3Br2 square pyramids, edges with seven equivalent TlSe3Br2 square pyramids, faces with two equivalent TlSe4Br2 octahedra, and a faceface with one TlSe3Br2 square pyramid. The corner-sharing octahedra tilt angles range from 43–67°. There are one shorter (3.08 Å) and two longer (3.30 Å) Tl–Se bond lengths. Both Tl–Br bond lengths are 3.67 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent Br1- atoms to form TlSe4Br2 octahedra that share corners with six equivalent TlSe4Br2 octahedra, corners with sixteen equivalent TlSe3Br2 square pyramids, and faces with eight equivalent TlSe3Br2 square pyramids. The corner-sharing octahedra tilt angles range from 0–40°. All Tl–Se bond lengths are 3.31 Å. Both Tl–Br bond lengths are 3.37 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. Br1- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.
DOI: 10.17188/1202992
title: Materials Data on Ca2Si5N8 by Materials Project

description: Ca2Si5N8 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–3.10 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.77 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.77 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ca2+ and three Si4+ atoms to form distorted corner-sharing NCaSi3 trigonal pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifth N3- site, N3- is bonded to two Ca2+ and two Si4+ atoms to form distorted corner-sharing NCa2Si2 trigonal pyramids. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Si4+ atoms.
DOI: 10.17188/1202993
title: Materials Data on Ga8BIr4 by Materials Project

description: Ir4Ga8B crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to eight Ga and one B atom. There are a spread of Ir–Ga bond distances ranging from 2.61–2.65 Å. The Ir–B bond length is 2.17 Å. In the second Ir site, Ir is bonded in a 1-coordinate geometry to eight Ga and one B atom. There are a spread of Ir–Ga bond distances ranging from 2.62–2.67 Å. The Ir–B bond length is 2.14 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four Ir atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Ir atoms. B is bonded in a square co-planar geometry to four Ir atoms.
DOI: 10.17188/1202994
title: Materials Data on Ca4(PPd)5 by Materials Project

description: Ca4(PdP)5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Pd and seven P atoms to form a mixture of face and edge-sharing CaP7Pd5 cuboctahedra. There are a spread of Ca–Pd bond distances ranging from 3.07–3.15 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.16 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eight Pd and six P atoms. There are a spread of Ca–Pd bond distances ranging from 3.17–3.23 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.20 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ca and three P atoms. There are two shorter (2.36 Å) and one longer (2.41 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted face and corner-sharing PdCa4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.49 Å) and two longer (2.51 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. All Pd–P bond lengths are 2.36 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are one shorter (2.34 Å) and two longer (2.38 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted face and corner-sharing PdCa4P4Pd4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.51 Å) Pd–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Ca, two equivalent Pd, and one P atom. The P–P bond length is 2.23 Å. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom. In the fifth P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms.