cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284129
title: Materials Data on Nb12TlTe16 by Materials Project

description: Nb12TlTe16 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Nb+2.58+ sites. In the first Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.03 Å. In the second Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.02 Å. In the third Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Nb–Te bond distances ranging from 2.80–3.05 Å. In the fourth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.79–3.00 Å. In the fifth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Nb–Te bond distances ranging from 2.79–2.99 Å. Tl1+ is bonded in a 3-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.41–3.84 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the fourth Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the fifth Te2- site, Te2- is bonded to six equivalent Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the sixth Te2- site, Te2- is bonded to six equivalent Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ and two equivalent Tl1+ atoms. In the tenth Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids.
DOI: 10.17188/1284136
title: Materials Data on CdPbO3 by Materials Project

description: CdPbO3 is Ilmenite-like structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four PbO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with four PbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Cd–O bond distances ranging from 2.28–2.38 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four PbO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with four PbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four CdO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Pb–O bond distances ranging from 2.21–2.28 Å. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four CdO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cd2+ and two Pb4+ atoms to form a mixture of edge and corner-sharing OCd2Pb2 trigonal pyramids. In the second O2- site, O2- is bonded to two Cd2+ and two Pb4+ atoms to form a mixture of distorted edge and corner-sharing OCd2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two Cd2+ and two Pb4+ atoms to form a mixture of distorted edge and corner-sharing OCd2Pb2 tetrahedra.
DOI: 10.17188/1284142
title: Materials Data on TiZnH12(OF)6 by Materials Project

description: TiF6Zn(H2O)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three TiF6 clusters and three zinc hexahydrate molecules. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ti–F bond lengths are 1.89 Å. F1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.5517/ccdc.csd.cc24y5w5
title: CCDC 1994257: Experimental Crystal Structure Determination

description: Related Article: Mohd Nazish, Mujahuddin M. Siddiqui, Samir Kumar Sarkar, Annika Münch, Christina M. Legendre, Regine Herbst-Irmer, Dietmar Stalke, Herbert W. Roesky|2020|Chem.-Eur.J.|27|1744|doi:10.1002/chem.202003513
DOI: 10.5517/ccdc.csd.cc24y5y7
title: CCDC 1994259: Experimental Crystal Structure Determination

description: Related Article: Mohd Nazish, Mujahuddin M. Siddiqui, Samir Kumar Sarkar, Annika Münch, Christina M. Legendre, Regine Herbst-Irmer, Dietmar Stalke, Herbert W. Roesky|2020|Chem.-Eur.J.|27|1744|doi:10.1002/chem.202003513
DOI: 10.5517/ccdc.csd.cc24y5z8
title: CCDC 1994260: Experimental Crystal Structure Determination

description: Related Article: Mohd Nazish, Mujahuddin M. Siddiqui, Samir Kumar Sarkar, Annika Münch, Christina M. Legendre, Regine Herbst-Irmer, Dietmar Stalke, Herbert W. Roesky|2020|Chem.-Eur.J.|27|1744|doi:10.1002/chem.202003513
DOI: 10.5517/ccdc.csd.cc24y60b
title: CCDC 1994261: Experimental Crystal Structure Determination

description: Related Article: Mohd Nazish, Mujahuddin M. Siddiqui, Samir Kumar Sarkar, Annika Münch, Christina M. Legendre, Regine Herbst-Irmer, Dietmar Stalke, Herbert W. Roesky|2020|Chem.-Eur.J.|27|1744|doi:10.1002/chem.202003513
DOI: 10.5517/ccdc.csd.cc24y62d
title: CCDC 1994263: Experimental Crystal Structure Determination

description: Related Article: Mohd Nazish, Mujahuddin M. Siddiqui, Samir Kumar Sarkar, Annika Münch, Christina M. Legendre, Regine Herbst-Irmer, Dietmar Stalke, Herbert W. Roesky|2020|Chem.-Eur.J.|27|1744|doi:10.1002/chem.202003513
DOI: 10.5517/ccdc.csd.cc24y63f
title: CCDC 1994264: Experimental Crystal Structure Determination

description: Related Article: Mohd Nazish, Mujahuddin M. Siddiqui, Samir Kumar Sarkar, Annika Münch, Christina M. Legendre, Regine Herbst-Irmer, Dietmar Stalke, Herbert W. Roesky|2020|Chem.-Eur.J.|27|1744|doi:10.1002/chem.202003513
DOI: 10.5517/ccdc.csd.cc24y64g
title: CCDC 1994265: Experimental Crystal Structure Determination

description: Related Article: Mohd Nazish, Mujahuddin M. Siddiqui, Samir Kumar Sarkar, Annika Münch, Christina M. Legendre, Regine Herbst-Irmer, Dietmar Stalke, Herbert W. Roesky|2020|Chem.-Eur.J.|27|1744|doi:10.1002/chem.202003513
DOI: 10.17188/1284154
title: Materials Data on CaMn4O8 by Materials Project

description: CaMn4O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.42 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.25 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids.
DOI: 10.17188/1284155
title: Materials Data on MgMn4O8 by Materials Project

description: MgMn2O4(MnO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two manganese hydroxide (mn(oh)2) molecules and one MgMn2O4 cluster. In the MgMn2O4 cluster, Mg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mg–O bond lengths are 1.83 Å. Mn+3.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.46 Å) and one longer (1.57 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one Mn+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mn+3.50+ atom.
DOI: 10.17188/1284156
title: Materials Data on Mg2Mn3O6 by Materials Project

description: Mg2Mn3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MnO5 trigonal bipyramids, edges with four equivalent MgO6 octahedra, edges with three equivalent MnO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with eight equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, and faces with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.18 Å) and two longer (2.28 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four equivalent MgO6 octahedra, corners with four equivalent MnO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–75°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Mn+2.67+ atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with two equivalent OMg3Mn2 square pyramids, corners with four equivalent OMgMn3 tetrahedra, corners with two equivalent OMg2Mn3 trigonal bipyramids, edges with three equivalent OMg3Mn2 square pyramids, edges with two equivalent OMgMn3 tetrahedra, and edges with three equivalent OMg2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Mn+2.67+ atoms to form distorted OMgMn3 tetrahedra that share corners with five equivalent OMg3Mn2 square pyramids, corners with three equivalent OMgMn3 tetrahedra, corners with four equivalent OMg2Mn3 trigonal bipyramids, an edgeedge with one OMg3Mn2 square pyramid, and edges with two equivalent OMg2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded to three equivalent Mg2+ and two equivalent Mn+2.67+ atoms to form OMg3Mn2 square pyramids that share corners with five equivalent OMgMn3 tetrahedra, corners with two equivalent OMg2Mn3 trigonal bipyramids, edges with four equivalent OMg3Mn2 square pyramids, an edgeedge with one OMgMn3 tetrahedra, and edges with three equivalent OMg2Mn3 trigonal bipyramids.
DOI: 10.17188/1284157
title: Materials Data on CaMnO2 by Materials Project

description: CaMnO2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent CaO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ca–O bond lengths are 2.37 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with six equivalent CaO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mn–O bond lengths are 2.30 Å. O2- is bonded to three equivalent Ca2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OCa3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1284168
title: Materials Data on Cs2LiMn(CN)6 by Materials Project

description: Cs2Li(CN)6Mn crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four manganese molecules and one Cs2Li(CN)6 framework. In the Cs2Li(CN)6 framework, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent LiN6 octahedra. All Cs–N bond lengths are 3.82 Å. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share faces with eight equivalent CsN12 cuboctahedra. All Li–N bond lengths are 2.23 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Li1+, and one C2+ atom.
DOI: 10.17188/1284180
title: Materials Data on Sn(PCl6)4 by Materials Project

description: SnCl6PCl6(PCl4)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is zero-dimensional and consists of twelve [pcl4]+1 molecules, four PCl6 clusters, and four SnCl6 clusters. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of P–Cl bond distances ranging from 2.16–2.19 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each SnCl6 cluster, Sn4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.46–2.51 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1284188
title: Materials Data on K2NaAg3(CN)6 by Materials Project

description: K2NaAg3(CN)6 is Potassium Silver Cyanide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six N3- atoms to form KN6 octahedra that share edges with three equivalent KN6 octahedra and edges with three equivalent NaN6 octahedra. There are four shorter (2.91 Å) and two longer (2.93 Å) K–N bond lengths. Na1+ is bonded to six N3- atoms to form NaN6 octahedra that share edges with six equivalent KN6 octahedra. All Na–N bond lengths are 2.58 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.06 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.06 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Na1+, and one C2+ atom.
DOI: 10.17188/1284200
title: Materials Data on Be3Zn4Si3SO12 by Materials Project

description: Be3Zn4Si3SO12 crystallizes in the cubic P-43n space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent ZnSO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Be–O bond lengths are 1.64 Å. Zn2+ is bonded to one S2- and three equivalent O2- atoms to form distorted ZnSO3 tetrahedra that share corners with three equivalent BeO4 tetrahedra, corners with three equivalent ZnSO3 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The Zn–S bond length is 2.35 Å. All Zn–O bond lengths are 2.00 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with four equivalent ZnSO3 tetrahedra. All Si–O bond lengths are 1.65 Å. S2- is bonded in a tetrahedral geometry to four equivalent Zn2+ atoms. O2- is bonded in a trigonal planar geometry to one Be2+, one Zn2+, and one Si4+ atom.
DOI: 10.17188/1284201
title: Materials Data on FeCu3S8 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1284202
title: Materials Data on Li2VCl4 (SG:74) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1284204
title: Materials Data on K2UF6 by Materials Project

description: K2UF6 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 body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.72–2.83 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.80 Å. U4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.21–2.52 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one U4+ atom to form a mixture of distorted edge and corner-sharing FK3U tetrahedra. In the second F1- site, F1- is bonded to three K1+ and one U4+ atom to form a mixture of distorted edge and corner-sharing FK3U tetrahedra. In the third F1- site, F1- is bonded to two K1+ and two equivalent U4+ atoms to form a mixture of distorted edge and corner-sharing FK2U2 tetrahedra.
DOI: 10.17188/1284205
title: Materials Data on Cs10(Mo2N5)3 by Materials Project

description: Cs10(Mo2N5)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (3.07 Å) and one longer (3.13 Å) Cs–N bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.27–3.60 Å. In the third Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Cs–N bond lengths are 3.16 Å. Mo+5.83+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.78–1.93 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two Cs1+ and two equivalent Mo+5.83+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo+5.83+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Cs1+ and two equivalent Mo+5.83+ atoms.
DOI: 10.17188/1284206
title: Materials Data on Ba2PPd2 by Materials Project

description: Ba2Pd2P is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to six Pd and three equivalent P atoms. There are a spread of Ba–Pd bond distances ranging from 3.23–3.67 Å. There are a spread of Ba–P bond distances ranging from 3.27–3.44 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ba, two equivalent Pd, and one P atom. There are one shorter (2.79 Å) and one longer (3.26 Å) Pd–Pd bond lengths. The Pd–P bond length is 2.45 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six equivalent Ba, two equivalent Pd, and two equivalent P atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Pd–P bond lengths. P is bonded in a 9-coordinate geometry to six equivalent Ba and three Pd atoms.
DOI: 10.17188/1284208
title: Materials Data on FeAgTe2 by Materials Project

description: FeAgTe2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four Te2- atoms. Both Fe–Ag bond lengths are 2.78 Å. There are a spread of Fe–Te bond distances ranging from 2.57–2.77 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Fe–Te bond distances ranging from 2.54–3.04 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Te2- atoms to form a mixture of distorted corner and edge-sharing AgTe6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ag–Te bond distances ranging from 2.85–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent Fe3+ and three equivalent Te2- atoms. There are one shorter (2.70 Å) and two longer (2.76 Å) Ag–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ag1+ atom. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to three Fe3+ and two equivalent Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two Fe3+ and three equivalent Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Ag1+ atoms.