cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674151
title: Materials Data on SmAs2Pd3 by Materials Project

description: SmPd3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd and six As atoms. There are a spread of Sm–Pd bond distances ranging from 3.22–3.63 Å. There are a spread of Sm–As bond distances ranging from 3.12–3.25 Å. In the second Sm site, Sm is bonded to six Pd and six As atoms to form SmAs6Pd6 cuboctahedra that share edges with four equivalent PdSm4As4Pd4 cuboctahedra and faces with two equivalent SmAs6Pd6 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.18 Å) Sm–Pd bond lengths. All Sm–As bond lengths are 3.19 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three Sm, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–2.98 Å. There are two shorter (2.56 Å) and two longer (2.65 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Sm, five Pd, and four As atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.42–2.69 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three Sm, five Pd, and four As atoms. The Pd–Pd bond length is 2.79 Å. There are a spread of Pd–As bond distances ranging from 2.50–2.75 Å. In the fourth Pd site, Pd is bonded to four equivalent Sm, four equivalent Pd, and four As atoms to form distorted PdSm4As4Pd4 cuboctahedra that share edges with four equivalent SmAs6Pd6 cuboctahedra and faces with two equivalent PdSm4As4Pd4 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.75 Å) Pd–As bond lengths. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Sm, one Pd, and four As atoms. There are a spread of Pd–As bond distances ranging from 2.49–2.60 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Sm and six Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to four Sm and five Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Sm and seven Pd atoms.
DOI: 10.17188/1674153
title: Materials Data on BaMg14Mo by Materials Project

description: BaMg14Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Mo atoms to form BaMg10Mo2 cuboctahedra that share corners with six equivalent BaMg10Mo2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent MoBa2Mg10 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent MoBa2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.23–3.38 Å. Both Ba–Mo bond lengths are 3.23 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MoBa2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent BaMg10Mo2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.32 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent BaMg10Mo2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent MoBa2Mg10 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.31 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, eight Mg, and two equivalent Mo atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.40 Å. There are one shorter (3.01 Å) and one longer (3.52 Å) Mg–Mo bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent BaMg10Mo2 cuboctahedra, corners with four equivalent MoBa2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.38 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Ba, ten Mg, and one Mo atom. There are a spread of Mg–Mg bond distances ranging from 3.04–3.39 Å. The Mg–Mo bond length is 3.19 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to one Ba and eleven Mg atoms. Both Mg–Mg bond lengths are 3.25 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one Mo atom. The Mg–Mo bond length is 3.14 Å. Mo is bonded to two equivalent Ba and ten Mg atoms to form distorted MoBa2Mg10 cuboctahedra that share corners with six equivalent MoBa2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent BaMg10Mo2 cuboctahedra, faces with two equivalent BaMg10Mo2 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.
DOI: 10.17188/1674154
title: Materials Data on SiTc2Mo by Materials Project

description: MoTc2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MoTc2Si ribbons oriented in the (1, 0, 0) direction. Mo2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Mo–Tc bond lengths are 2.24 Å. Tc3- is bonded in a linear geometry to one Mo2+ and one Si4+ atom. The Tc–Si bond length is 2.30 Å. Si4+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1674155
title: Materials Data on Zn3Ni4(SbO6)2 by Materials Project

description: Ni4Zn3(SbO6)2 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three NiO6 octahedra, and edges with three equivalent SbO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SbO6 octahedra and corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. All Zn–O bond lengths are 2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SbO6 octahedra and corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Zn–O bond distances ranging from 1.92–2.13 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ni2+ and one Zn2+ atom to form distorted corner-sharing OZnNi3 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ni2+, one Zn2+, and one Sb5+ atom to form distorted OZnNi2Sb trigonal pyramids that share corners with three equivalent OZnNi3 trigonal pyramids and an edgeedge with one OZnNi2Sb trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni2+, one Zn2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni2+, one Zn2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni2+, one Zn2+, and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni2+, one Zn2+, and one Sb5+ atom.
DOI: 10.17188/1674156
title: Materials Data on Nd(SiIr)2 by Materials Project

description: NdIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.20 Å) and four longer (3.22 Å) Nd–Si bond lengths. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing IrSi4 tetrahedra. All Ir–Si bond lengths are 2.46 Å. In the second Ir3+ site, Ir3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are one shorter (2.42 Å) and four longer (2.44 Å) Ir–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Nd2+ and four equivalent Ir3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd2+ and five Ir3+ atoms.
DOI: 10.17188/1674157
title: Materials Data on Li2BiS2 by Materials Project

description: Li2BiS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.51 Å) Li–S bond lengths. Bi2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Bi–S bond lengths are 2.83 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Bi2+ atoms.
DOI: 10.17188/1674159
title: Materials Data on LaFeSb2 by Materials Project

description: FeLaSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.31 Å) and four longer (3.41 Å) La–Sb bond lengths. Fe3+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing FeSb4 tetrahedra. All Fe–Sb bond lengths are 2.54 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.10 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Fe3+ atoms.
DOI: 10.17188/1674160
title: Materials Data on Ba2DyCu2HgO7 by Materials Project

description: Ba2DyCu2HgO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.09 Å. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Dy–O bond lengths are 2.40 Å. Cu+2.50+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are four shorter (1.94 Å) and one longer (2.74 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing HgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.73 Å) Hg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu+2.50+, and one Hg2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Cu+2.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Hg2+ atoms to form a mixture of corner and edge-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1674161
title: Materials Data on PrGa4Os by Materials Project

description: PrOsGa4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to four equivalent Os and twelve Ga atoms. All Pr–Os bond lengths are 3.53 Å. There are a spread of Pr–Ga bond distances ranging from 3.05–3.47 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.08–3.53 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.61–2.67 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent Pr and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.59–2.68 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to three Pr, two Os, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.81 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent Os, and six Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, three Os, and five Ga atoms. There are one shorter (2.77 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two Pr, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.77 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to four Pr, two equivalent Os, and one Ga atom. The Ga–Ga bond length is 2.78 Å. In the sixth Ga site, Ga is bonded to six Pr and six Ga atoms to form face-sharing GaPr6Ga6 cuboctahedra.
DOI: 10.17188/1674162
title: Materials Data on Nd(Sn3Ru2)2 by Materials Project

description: Nd(Ru2Sn3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Ru and twelve Sn atoms. All Nd–Ru bond lengths are 3.31 Å. There are a spread of Nd–Sn bond distances ranging from 3.38–3.78 Å. Ru is bonded in a 7-coordinate geometry to one Nd, two equivalent Ru, and six Sn atoms. Both Ru–Ru bond lengths are 2.84 Å. There are a spread of Ru–Sn bond distances ranging from 2.61–2.80 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Nd and four equivalent Ru atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Nd and four equivalent Ru atoms.
DOI: 10.17188/1674163
title: Materials Data on Al2O3 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: 10.17188/1674164
title: Materials Data on La20Mn8Te7C12 by Materials Project

description: La20Mn8C12Te7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent La+2.30+ sites. In the first La+2.30+ site, La+2.30+ is bonded in a distorted L-shaped geometry to two equivalent C4- and three Te2- atoms. Both La–C bond lengths are 2.52 Å. There are two shorter (3.37 Å) and one longer (3.95 Å) La–Te bond lengths. In the second La+2.30+ site, La+2.30+ is bonded to three equivalent C4- and three equivalent Te2- atoms to form a mixture of distorted corner and edge-sharing LaTe3C3 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. All La–C bond lengths are 2.70 Å. All La–Te bond lengths are 3.39 Å. Mn2+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Mn–C bond lengths are 1.94 Å. C4- is bonded to four La+2.30+ and two equivalent Mn2+ atoms to form distorted CLa4Mn2 octahedra that share corners with two equivalent TeLa12 cuboctahedra and edges with five equivalent CLa4Mn2 octahedra. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to eight La+2.30+ atoms. In the second Te2- site, Te2- is bonded to twelve equivalent La+2.30+ atoms to form TeLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1674165
title: Materials Data on KMg14Al by Materials Project

description: KMg14Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with six equivalent KMg12 cuboctahedra, corners with twelve equivalent MgMg10Al2 cuboctahedra, edges with eighteen MgK2Mg10 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eighteen MgK2Mg10 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.40 Å) K–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with sixteen MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.29 Å. Both Mg–Al bond lengths are 3.24 Å. In the second Mg site, Mg is bonded to two equivalent K and ten Mg atoms to form distorted MgK2Mg10 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent KMg12 cuboctahedra, edges with sixteen MgK2Mg10 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.36 Å. In the third Mg site, Mg is bonded to one K, ten Mg, and one Al atom to form distorted MgKMg10Al cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent KMg12 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with fourteen MgMg10Al2 cuboctahedra, a faceface with one KMg12 cuboctahedra, a faceface with one AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.29 Å. The Mg–Al bond length is 3.13 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg10Al2 cuboctahedra, faces with three equivalent KMg12 cuboctahedra, faces with three equivalent AlMg12 cuboctahedra, and faces with fourteen MgMg10Al2 cuboctahedra. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, corners with twelve equivalent MgK2Mg10 cuboctahedra, edges with eighteen MgMg10Al2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra.
DOI: 10.17188/1674166
title: Materials Data on SmMg2V3S8 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: 10.17188/1674167
title: Materials Data on TiZnGa2 by Materials Project

description: TiZnGa2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Zn and eight equivalent Ga atoms to form TiZn4Ga8 cuboctahedra that share corners with twelve equivalent TiZn4Ga8 cuboctahedra, edges with eight equivalent ZnTi4Ga8 cuboctahedra, edges with sixteen equivalent GaTi4Zn4Ga4 cuboctahedra, faces with four equivalent ZnTi4Ga8 cuboctahedra, faces with six equivalent TiZn4Ga8 cuboctahedra, and faces with eight equivalent GaTi4Zn4Ga4 cuboctahedra. All Ti–Zn bond lengths are 2.81 Å. All Ti–Ga bond lengths are 2.78 Å. Zn is bonded to four equivalent Ti and eight equivalent Ga atoms to form ZnTi4Ga8 cuboctahedra that share corners with twelve equivalent ZnTi4Ga8 cuboctahedra, edges with eight equivalent TiZn4Ga8 cuboctahedra, edges with sixteen equivalent GaTi4Zn4Ga4 cuboctahedra, faces with four equivalent TiZn4Ga8 cuboctahedra, faces with six equivalent ZnTi4Ga8 cuboctahedra, and faces with eight equivalent GaTi4Zn4Ga4 cuboctahedra. All Zn–Ga bond lengths are 2.78 Å. Ga is bonded to four equivalent Ti, four equivalent Zn, and four equivalent Ga atoms to form GaTi4Zn4Ga4 cuboctahedra that share corners with twelve equivalent GaTi4Zn4Ga4 cuboctahedra, edges with eight equivalent TiZn4Ga8 cuboctahedra, edges with eight equivalent ZnTi4Ga8 cuboctahedra, edges with eight equivalent GaTi4Zn4Ga4 cuboctahedra, faces with four equivalent TiZn4Ga8 cuboctahedra, faces with four equivalent ZnTi4Ga8 cuboctahedra, and faces with ten equivalent GaTi4Zn4Ga4 cuboctahedra. All Ga–Ga bond lengths are 2.81 Å.
DOI: 10.17188/1674168
title: Materials Data on La2InAg by Materials Project

description: La2AgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent In atoms. All La–Ag bond lengths are 3.39 Å. All La–In bond lengths are 3.39 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent La atoms. In is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1674169
title: Materials Data on Y6Mg(GeS7)2 by Materials Project

description: MgY6(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.58 Å) and three longer (2.60 Å) Mg–S bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.78–3.15 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.06 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.24 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Y3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Y3+ atoms.