cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651462
title: Materials Data on YbGa2Ag by Materials Project

description: YbAgGa2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 2-coordinate geometry to five equivalent Ag and nine Ga atoms. There are a spread of Yb–Ag bond distances ranging from 3.20–3.48 Å. There are a spread of Yb–Ga bond distances ranging from 3.02–3.52 Å. Ag is bonded in a 12-coordinate geometry to five equivalent Yb, two equivalent Ag, and five Ga atoms. Both Ag–Ag bond lengths are 3.06 Å. There are a spread of Ag–Ga bond distances ranging from 2.74–2.90 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to five equivalent Yb, two equivalent Ag, and three equivalent Ga atoms. There are two shorter (2.65 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Yb, three equivalent Ag, and three equivalent Ga atoms.
DOI: 10.17188/1651463
title: Materials Data on Li5Mn5O12 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: 10.17188/1651464
title: Materials Data on Mg6NbAlO8 by Materials Project

description: Mg6NbAlO8 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.16 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent NbO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.16 Å) and two longer (2.17 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mg–O bond distances ranging from 2.15–2.19 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.16 Å) and two longer (2.49 Å) Nb–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.85 Å) and four longer (2.16 Å) Al–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four equivalent Mg, one Nb, and one Al atom to form distorted OMg4NbAl octahedra that share corners with six equivalent OMg4NbAl octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4NbAl octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to four Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg4NbAl octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to four Mg and two equivalent Nb atoms to form OMg4Nb2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg4NbAl octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four Mg and two equivalent Nb atoms to form OMg4Nb2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg4NbAl octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.15 Å.
DOI: 10.17188/1651465
title: Materials Data on Li5V(P2O7)2 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: 10.17188/1651466
title: Materials Data on Ba4Mo2O6F13 by Materials Project

description: Ba4Mo2O6F13 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to three O and seven F atoms. There are two shorter (2.94 Å) and one longer (3.01 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.73–2.92 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (2.65 Å) and one longer (2.87 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.68–2.85 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to two O and nine F atoms. There are one shorter (3.06 Å) and one longer (3.20 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.73–2.96 Å. Mo is bonded to three O and three F atoms to form distorted corner-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.72–1.91 Å. There are a spread of Mo–F bond distances ranging from 2.02–2.25 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and two equivalent Mo atoms. In the third O site, O is bonded in an L-shaped geometry to two Ba atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one Mo atom. There are eight inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Ba atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Mo atom. In the third F site, F is bonded to three Ba and one Mo atom to form FBa3Mo tetrahedra that share corners with three equivalent FBa4 tetrahedra and an edgeedge with one FBa3Mo tetrahedra. In the fourth F site, F is bonded in a water-like geometry to two Ba atoms. In the fifth F site, F is bonded to four Ba atoms to form corner-sharing FBa4 tetrahedra. In the sixth F site, F is bonded in a water-like geometry to two equivalent Ba atoms. In the seventh F site, F is bonded in a distorted single-bond geometry to two Ba and one Mo atom. In the eighth F site, F is bonded in a water-like geometry to two Ba atoms.
DOI: 10.17188/1651468
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Anatase-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1651471
title: Materials Data on Ti3VCu2(PO4)6 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: 10.17188/1651472
title: Materials Data on YbCdAg by Materials Project

description: YbAgCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to five Ag and seven Cd atoms. There are a spread of Yb–Ag bond distances ranging from 3.26–3.46 Å. There are a spread of Yb–Cd bond distances ranging from 3.29–3.51 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to seven Ag and five Cd atoms. There are a spread of Yb–Ag bond distances ranging from 3.40–3.48 Å. There are a spread of Yb–Cd bond distances ranging from 3.39–3.43 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six Yb, four Ag, and two equivalent Cd atoms to form distorted AgYb6Cd2Ag4 cuboctahedra that share corners with eight AgYb6Cd2Ag4 cuboctahedra, corners with ten CdYb6Cd4Ag2 cuboctahedra, edges with two equivalent AgYb6Cd2Ag4 cuboctahedra, edges with four equivalent CdYb6Cd4Ag2 cuboctahedra, faces with eight CdYb6Cd4Ag2 cuboctahedra, and faces with ten AgYb6Cd2Ag4 cuboctahedra. There are three shorter (2.90 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are one shorter (2.91 Å) and one longer (3.00 Å) Ag–Cd bond lengths. In the second Ag site, Ag is bonded to six Yb, two equivalent Ag, and four Cd atoms to form AgYb6Cd4Ag2 cuboctahedra that share corners with four equivalent AgYb6Cd2Ag4 cuboctahedra, corners with eight CdYb6Cd4Ag2 cuboctahedra, edges with six equivalent AgYb6Cd4Ag2 cuboctahedra, faces with eight AgYb6Cd2Ag4 cuboctahedra, and faces with twelve CdYb6Cd4Ag2 cuboctahedra. There are a spread of Ag–Cd bond distances ranging from 2.87–2.93 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six Yb, two equivalent Ag, and four equivalent Cd atoms to form distorted CdYb6Cd4Ag2 cuboctahedra that share corners with six CdYb6Cd4Ag2 cuboctahedra, corners with twelve AgYb6Cd2Ag4 cuboctahedra, edges with six CdYb6Ag6 cuboctahedra, faces with eight equivalent CdYb6Cd4Ag2 cuboctahedra, and faces with ten AgYb6Cd2Ag4 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.99 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to six Yb, two equivalent Ag, and four Cd atoms to form distorted CdYb6Cd4Ag2 cuboctahedra that share corners with eight CdYb6Cd4Ag2 cuboctahedra, corners with ten AgYb6Cd2Ag4 cuboctahedra, edges with two equivalent CdYb6Cd4Ag2 cuboctahedra, edges with four equivalent AgYb6Cd2Ag4 cuboctahedra, faces with eight AgYb6Cd2Ag4 cuboctahedra, and faces with ten CdYb6Cd4Ag2 cuboctahedra. There are one shorter (2.94 Å) and one longer (3.00 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to six Yb and six Ag atoms to form CdYb6Ag6 cuboctahedra that share corners with four equivalent AgYb6Cd4Ag2 cuboctahedra, corners with fourteen CdYb6Cd4Ag2 cuboctahedra, edges with six CdYb6Ag6 cuboctahedra, faces with four equivalent CdYb6Cd4Ag2 cuboctahedra, and faces with fourteen AgYb6Cd2Ag4 cuboctahedra.
DOI: 10.17188/1651473
title: Materials Data on Lu4CuGe8 by Materials Project

description: Lu4CuGe8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.93–3.19 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.90–3.09 Å. In the third Lu site, Lu is bonded in a 8-coordinate geometry to four equivalent Cu and ten Ge atoms. All Lu–Cu bond lengths are 3.07 Å. There are a spread of Lu–Ge bond distances ranging from 3.02–3.37 Å. In the fourth Lu site, Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.93–3.22 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Lu and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.32–2.46 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Lu, two equivalent Cu, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.81 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Lu and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.82 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Lu, two equivalent Cu, and four equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Lu and four equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Lu, one Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Lu and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to six Lu and two equivalent Ge atoms. In the eighth Ge site, Ge is bonded in a 4-coordinate geometry to six Lu and two equivalent Ge atoms.
DOI: 10.17188/1651475
title: Materials Data on Sm2VFe16 by Materials Project

description: Sm2VFe16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.29 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to one V and eighteen Fe atoms. The Sm–V bond length is 3.17 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.30 Å. V is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of V–Fe bond distances ranging from 2.30–2.76 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm, one V, and eight Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3VFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third Fe site, Fe is bonded to two Sm, one V, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeSm2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one V, and nine Fe atoms. There are two shorter (2.51 Å) and one longer (2.76 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Sm, one V, and twelve Fe atoms.
DOI: 10.17188/1651476
title: Materials Data on BaSrPdF6 by Materials Project

description: BaSrPdF6 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.70 Å. Sr2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.57–2.61 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. All Pd–F bond lengths are 2.01 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FBa2Sr2 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Pd2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Pd2+ atom.
DOI: 10.17188/1651477
title: Materials Data on Mn2NbN3 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: 10.17188/1651478
title: Materials Data on Dy2CuGe6 by Materials Project

description: Dy2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are eight shorter (2.99 Å) and two longer (3.13 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Cu and ten Ge atoms. All Dy–Cu bond lengths are 3.10 Å. There are a spread of Dy–Ge bond distances ranging from 3.10–3.38 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Dy and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.32–2.42 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Dy, two equivalent Cu, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.87 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Dy and five Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Dy, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Dy and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Dy, two equivalent Cu, and five Ge atoms.
DOI: 10.17188/1651479
title: Materials Data on NaNiCSO7 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: 10.17188/1651480
title: Materials Data on Ba2CaFe2CoF14 by Materials Project

description: Ba2CaFe2CoF14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.27 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.27–2.61 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–F bond distances ranging from 1.93–2.00 Å. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–F bond distances ranging from 1.99–2.20 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Co2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Co2+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Ca2+, and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one Co2+ atom.
DOI: 10.17188/1651481
title: Materials Data on K2GaB5(H4O7)2 by Materials Project

description: K2GaB5(H4O7)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.28 Å. Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms.
DOI: 10.17188/1651482
title: Materials Data on Ag2H6PdS2(NO3)2 by Materials Project

description: PdAg2(SO3)2(NH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one PdAg2(SO3)2 framework. In the PdAg2(SO3)2 framework, Pd4+ is bonded in a linear geometry to two equivalent S2- atoms. Both Pd–S bond lengths are 2.33 Å. Ag2+ is bonded to four O2- atoms to form distorted corner-sharing AgO4 trigonal pyramids. There are a spread of Ag–O bond distances ranging from 2.34–2.51 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd4+ and three O2- atoms. There is two shorter (1.51 Å) and one longer (1.53 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag2+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag2+ and one S2- atom.