cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191608
title: Materials Data on Sr3TaGa3(SiO7)2 by Materials Project

description: Sr3TaGa3Si2O14 is Esseneite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.96 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Ta–O bond lengths are 2.00 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.85 Å) and two longer (1.88 Å) Ga–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ta5+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one Si4+ atom.
DOI: 10.17188/1191609
title: Materials Data on K4CaU3O12 by Materials Project

description: K4CaU3O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six equivalent UO6 octahedra. All K–O bond lengths are 3.07 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.37 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent UO6 octahedra, and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.17 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Ca2+, and one U6+ atom.
DOI: 10.17188/1191610
title: Materials Data on Na3TiP8O23 by Materials Project

description: Na3TiP8O23 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.62 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ti–O bond lengths are 2.04 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 NaO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There is one shorter (1.48 Å) and three longer (1.58 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 TiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one P5+ atom.
DOI: 10.17188/1191611
title: Materials Data on Pr2Te2O7 by Materials Project

description: Pr2Te2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.39 Å) and six longer (2.62 Å) Pr–O bond lengths. Te4+ is bonded to six equivalent O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Te4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Te2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six equivalent OPr2Te2 tetrahedra.
DOI: 10.17188/1191612
title: Materials Data on Sr(Ni5P3)2 by Materials Project

description: Sr(Ni5P3)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight P3- atoms. There are a spread of Sr–P bond distances ranging from 3.20–3.56 Å. There are four inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Ni–P bond distances ranging from 2.31–2.46 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.34 Å) Ni–P bond lengths. In the third Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.17–2.30 Å. In the fourth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.32 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and six Ni+1.60+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to one Sr2+ and six Ni+1.60+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to one Sr2+ and eight Ni+1.60+ atoms.
DOI: 10.17188/1191613
title: Materials Data on Pr4Si2S3O7 by Materials Project

description: Pr4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.93 Å) and two longer (2.97 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.52–2.64 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.89 Å) and one longer (2.91 Å) Pr–S bond lengths. There are one shorter (2.42 Å) and two longer (2.54 Å) Pr–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SPr4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Pr3+ atoms. In the second S2- site, S2- is bonded to four equivalent Pr3+ and two equivalent O2- atoms to form distorted SPr4O2 octahedra that share corners with four equivalent SiO4 tetrahedra. Both S–O bond lengths are 3.29 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom.
DOI: 10.17188/1191614
title: Materials Data on Sm4Au2O9 by Materials Project

description: Sm4Au2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.33–2.54 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.33–2.60 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.01–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OSm3Au trigonal pyramids. In the second O2- site, O2- is bonded to three Sm3+ and one Au3+ atom to form distorted OSm3Au tetrahedra that share corners with three OSm3Au tetrahedra, corners with ten OSm3Au trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Au trigonal pyramids. In the third O2- site, O2- is bonded to three Sm3+ and one Au3+ atom to form distorted OSm3Au trigonal pyramids that share corners with six OSm4 tetrahedra, corners with nine OSm3Au trigonal pyramids, an edgeedge with one OSm3Au tetrahedra, and edges with two OSm3Au trigonal pyramids. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fifth O2- site, O2- is bonded to three Sm3+ and one Au3+ atom to form distorted OSm3Au trigonal pyramids that share corners with four OSm4 tetrahedra, corners with nine OSm3Au trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two OSm3Au trigonal pyramids.
DOI: 10.17188/1191615
title: Materials Data on Pr3ReO8 by Materials Project

description: Pr3ReO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.75 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.73 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.71 Å. Re7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.83–1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Re7+ atom.
DOI: 10.17188/1191616
title: Materials Data on Dy3Si3O10F by Materials Project

description: Dy3Si3O10F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Dy–O bond distances ranging from 2.30–2.58 Å. The Dy–F bond length is 2.26 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- and one F1- atom to form DyO6F pentagonal bipyramids that share corners with six SiO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.24–2.48 Å. The Dy–F bond length is 2.39 Å. In the third Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Dy–O bond distances ranging from 2.26–2.41 Å. The Dy–F bond length is 2.30 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO6F pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO6F pentagonal bipyramids and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO6F pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Si4+ atom. F1- is bonded in a 3-coordinate geometry to three Dy3+ atoms.
DOI: 10.17188/1191617
title: Materials Data on Ho3Si3O10F by Materials Project

description: Ho3Si3O10F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ho–O bond distances ranging from 2.29–2.58 Å. The Ho–F bond length is 2.24 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- and one F1- atom to form HoO6F pentagonal bipyramids that share corners with six SiO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.23–2.46 Å. The Ho–F bond length is 2.39 Å. In the third Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- and one F1- atom. There are a spread of Ho–O bond distances ranging from 2.25–2.73 Å. The Ho–F bond length is 2.29 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6F pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6F pentagonal bipyramids and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6F pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Si4+ atom. F1- is bonded in a 3-coordinate geometry to three Ho3+ atoms.
DOI: 10.17188/1191618
title: Materials Data on Na2Sn2Se5 by Materials Project

description: Na2Sn2Se5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven Se2- atoms to form distorted NaSe7 pentagonal bipyramids that share corners with four equivalent NaSe7 pentagonal bipyramids, corners with three equivalent SnSe4 tetrahedra, edges with two equivalent NaSe6 octahedra, an edgeedge with one SnSe4 tetrahedra, and faces with two equivalent NaSe6 octahedra. There are a spread of Na–Se bond distances ranging from 3.10–3.45 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with four equivalent NaSe6 octahedra, corners with four equivalent SnSe4 tetrahedra, edges with two equivalent NaSe7 pentagonal bipyramids, and faces with two equivalent NaSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Na–Se bond distances ranging from 3.05–3.29 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent NaSe6 octahedra, corners with three equivalent NaSe7 pentagonal bipyramids, and an edgeedge with one NaSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–89°. There are a spread of Sn–Se bond distances ranging from 2.49–2.60 Å. In the second Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.50–2.61 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Sn4+ atoms. In the second Se2- site, Se2- is bonded to four Na1+ and one Sn4+ atom to form distorted SeNa4Sn trigonal bipyramids that share corners with four equivalent SeNa4Sn trigonal bipyramids, corners with three equivalent SeNa2Sn2 trigonal pyramids, and an edgeedge with one SeNa2Sn2 trigonal pyramid. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Na1+ and two Sn4+ atoms. In the fifth Se2- site, Se2- is bonded to two Na1+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing SeNa2Sn2 trigonal pyramids.
DOI: 10.17188/1191619
title: Materials Data on SrCu2GeSe4 by Materials Project

description: SrCu2GeSe4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.36 Å. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four equivalent GeSe4 tetrahedra, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.49 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.41–2.43 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Cu1+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Cu1+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Cu1+, and one Ge4+ atom.
DOI: 10.17188/1191620
title: Materials Data on PPd6 by Materials Project

description: Pd6P crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pd6P clusters. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted single-bond geometry to one P atom. The Pd–P bond length is 2.29 Å. In the second Pd site, Pd is bonded in a 1-coordinate geometry to one P atom. The Pd–P bond length is 2.28 Å. In the third Pd site, Pd is bonded in a 1-coordinate geometry to one P atom. The Pd–P bond length is 2.30 Å. In the fourth Pd site, Pd is bonded in a distorted single-bond geometry to one P atom. The Pd–P bond length is 2.29 Å. In the fifth Pd site, Pd is bonded in a distorted single-bond geometry to one P atom. The Pd–P bond length is 2.28 Å. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to one P atom. The Pd–P bond length is 2.30 Å. P is bonded in a 6-coordinate geometry to six Pd atoms.
DOI: 10.17188/1191621
title: Materials Data on Na6S2O9 by Materials Project

description: Na6S2O9 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.31 Å) and four longer (2.45 Å) Na–O bond lengths. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an octahedral geometry to six equivalent Na1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom.