cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752595
title: Materials Data on AsPb2S3I by Materials Project

description: Pb2AsS3I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four S2- and three equivalent I1- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.31 Å. There are one shorter (3.60 Å) and two longer (3.70 Å) Pb–I bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent I1- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.56 Å. There are one shorter (3.19 Å) and one longer (3.49 Å) Pb–I bond lengths. As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Pb2+ and one As3+ atom. I1- is bonded in a 1-coordinate geometry to five Pb2+ atoms.
DOI: 10.17188/1752596
title: Materials Data on ThUS2 by Materials Project

description: UThS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded to six equivalent S atoms to form US6 octahedra that share corners with six equivalent ThS6 octahedra, edges with six equivalent US6 octahedra, and edges with six equivalent ThS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All U–S bond lengths are 2.75 Å. Th is bonded to six equivalent S atoms to form ThS6 octahedra that share corners with six equivalent US6 octahedra, edges with six equivalent US6 octahedra, and edges with six equivalent ThS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Th–S bond lengths are 2.85 Å. S is bonded to three equivalent U and three equivalent Th atoms to form a mixture of corner and edge-sharing STh3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1752597
title: Materials Data on Na3Tl by Materials Project

description: Na3Tl is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Tl atoms to form distorted NaNa8Tl4 cuboctahedra that share corners with four equivalent TlNa12 cuboctahedra, corners with fourteen equivalent NaNa8Tl4 cuboctahedra, edges with six equivalent TlNa12 cuboctahedra, edges with twelve equivalent NaNa8Tl4 cuboctahedra, faces with four equivalent TlNa12 cuboctahedra, and faces with sixteen equivalent NaNa8Tl4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.38–3.62 Å. There are two shorter (3.50 Å) and two longer (3.52 Å) Na–Tl bond lengths. Tl is bonded to twelve equivalent Na atoms to form TlNa12 cuboctahedra that share corners with six equivalent TlNa12 cuboctahedra, corners with twelve equivalent NaNa8Tl4 cuboctahedra, edges with eighteen equivalent NaNa8Tl4 cuboctahedra, faces with eight equivalent TlNa12 cuboctahedra, and faces with twelve equivalent NaNa8Tl4 cuboctahedra.
DOI: 10.17188/1752598
title: Materials Data on Dy2Fe17N3 by Materials Project

description: Dy2Fe17N3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a trigonal planar geometry to three equivalent N atoms. All Dy–N bond lengths are 2.46 Å. In the second Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Dy–Fe bond lengths. All Dy–N bond lengths are 2.53 Å. In the third Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Dy–Fe bond lengths. All Dy–N bond lengths are 2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.72 Å. In the second Fe site, Fe is bonded to two Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent FeDy2Fe10 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, faces with six equivalent FeDy2Fe10 cuboctahedra, and faces with four equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.47 Å) and four longer (2.48 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. The Fe–N bond length is 1.87 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–N bond length is 1.93 Å. N is bonded to two Dy and four Fe atoms to form NDy2Fe4 octahedra that share corners with two equivalent FeDy2Fe10 cuboctahedra, corners with four equivalent NDy2Fe4 octahedra, and faces with four equivalent FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1752599
title: Materials Data on Y2AlFe3 by Materials Project

description: Y2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Y, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (3.13 Å) and three longer (3.23 Å) Y–Y bond lengths. There are six shorter (3.05 Å) and three longer (3.10 Å) Y–Fe bond lengths. All Y–Al bond lengths are 3.07 Å. Fe is bonded to six equivalent Y, four equivalent Fe, and two equivalent Al atoms to form FeY6Al2Fe4 cuboctahedra that share corners with four equivalent AlY6Fe6 cuboctahedra, corners with fourteen equivalent FeY6Al2Fe4 cuboctahedra, edges with six equivalent FeY6Al2Fe4 cuboctahedra, faces with six equivalent AlY6Fe6 cuboctahedra, and faces with twelve equivalent FeY6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.61 Å. Both Fe–Al bond lengths are 2.61 Å. Al is bonded to six equivalent Y and six equivalent Fe atoms to form AlY6Fe6 cuboctahedra that share corners with six equivalent AlY6Fe6 cuboctahedra, corners with twelve equivalent FeY6Al2Fe4 cuboctahedra, edges with six equivalent AlY6Fe6 cuboctahedra, and faces with eighteen equivalent FeY6Al2Fe4 cuboctahedra.
DOI: 10.17188/1752600
title: Materials Data on GaAg3 by Materials Project

description: Ag3Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve equivalent GaGa6Ag6 cuboctahedra, edges with eighteen AgAg12 cuboctahedra, faces with two equivalent GaGa6Ag6 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are six shorter (2.95 Å) and six longer (2.96 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to nine Ag and three equivalent Ga atoms to form AgGa3Ag9 cuboctahedra that share corners with eighteen equivalent AgGa3Ag9 cuboctahedra, edges with six equivalent GaGa6Ag6 cuboctahedra, edges with twelve AgAg12 cuboctahedra, faces with six equivalent GaGa6Ag6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 2.96 Å. All Ag–Ga bond lengths are 2.83 Å. Ga is bonded to six equivalent Ag and six equivalent Ga atoms to form GaGa6Ag6 cuboctahedra that share corners with six equivalent GaGa6Ag6 cuboctahedra, corners with twelve equivalent AgAg12 cuboctahedra, edges with six equivalent GaGa6Ag6 cuboctahedra, edges with twelve equivalent AgGa3Ag9 cuboctahedra, faces with six equivalent GaGa6Ag6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ga–Ga bond lengths are 2.96 Å.
DOI: 10.17188/1752601
title: Materials Data on Pr6Mn(GeS7)2 by Materials Project

description: Pr6Mn(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.79–3.35 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.79–3.19 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Mn–S bond lengths. 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 Pr3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom.
DOI: 10.17188/1752602
title: Materials Data on TcC5IO5 by Materials Project

description: TcC5O5I is alpha U structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four TcC5O5I clusters. Tc1- is bonded in a distorted square pyramidal geometry to five C+2.40+ and one I1- atom. There is one shorter (1.94 Å) and four longer (2.01 Å) Tc–C bond length. The Tc–I bond length is 2.86 Å. There are two inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Tc1- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Tc1- and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. I1- is bonded in a single-bond geometry to one Tc1- atom.
DOI: 10.17188/1752603
title: Materials Data on LiV2OF5 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: 10.17188/1752604
title: Materials Data on NiH12C4(N2O3)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: 10.17188/1752606
title: Materials Data on TmMg2 by Materials Project

description: TmMg2 is Cubic Laves structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Tm atoms to form a mixture of edge, face, and corner-sharing MgTm6Mg6 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–Tm bond lengths are 3.50 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Tm atoms to form a mixture of edge, face, and corner-sharing MgTm6Mg6 cuboctahedra. All Mg–Mg bond lengths are 2.98 Å. There are a spread of Mg–Tm bond distances ranging from 3.49–3.51 Å. Tm is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Tm atoms. There are three shorter (3.65 Å) and one longer (3.67 Å) Tm–Tm bond lengths.
DOI: 10.17188/1752607
title: Materials Data on V2MoO8 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: 10.17188/1752608
title: Materials Data on V3OF11 by Materials Project

description: (VF4)2VOF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two VF4 sheets oriented in the (0, 0, 1) direction and one VOF3 sheet oriented in the (0, 0, 1) direction. In each VF4 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of V–F bond distances ranging from 1.76–1.98 Å. In the second V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of V–F bond distances ranging from 1.76–1.98 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the VOF3 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.62 Å) and one longer (2.16 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.80–2.09 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The V–O bond length is 1.63 Å. There are a spread of V–F bond distances ranging from 1.77–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.33+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.33+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms.
DOI: 10.17188/1752609
title: Materials Data on BaLa3(NiO4)2 by Materials Project

description: BaLa3(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.80 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.80 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.83 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ni–O bond distances ranging from 1.99–2.27 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ni–O bond distances ranging from 1.91–2.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Ba2+, four La3+, and one Ni+2.50+ atom to form distorted OBaLa4Ni octahedra that share corners with seventeen OBaLa3Ni2 octahedra, edges with four OBa2La3Ni octahedra, and faces with four equivalent OBaLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Ba2+, three La3+, and one Ni+2.50+ atom to form distorted OBa2La3Ni octahedra that share corners with seventeen OBaLa3Ni2 octahedra, edges with six OBaLa4Ni octahedra, and faces with four equivalent OBaLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, three La3+, and one Ni+2.50+ atom to form distorted OBa2La3Ni octahedra that share corners with sixteen OBaLa3Ni2 octahedra, edges with six OBaLa4Ni octahedra, and faces with four equivalent OBaLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to one Ba2+, three La3+, and two Ni+2.50+ atoms to form distorted OBaLa3Ni2 octahedra that share corners with eleven OBaLa4Ni octahedra, edges with two equivalent OBaLa3Ni2 octahedra, and faces with seven OBaLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 6–55°.
DOI: 10.17188/1752610
title: Materials Data on KVH24(SO10)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: 10.17188/1752612
title: Materials Data on Ce2ZrS5 by Materials Project

description: Ce2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.04 Å. Zr4+ is bonded to seven S2- atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.55–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ce3+ and two equivalent Zr4+ atoms to form distorted SCe2Zr2 trigonal pyramids that share corners with four equivalent SCe4Zr square pyramids, corners with four SCe4Zr trigonal bipyramids, corners with six equivalent SCe2Zr2 trigonal pyramids, an edgeedge with one SCe4Zr square pyramid, edges with four SCe4Zr trigonal bipyramids, and an edgeedge with one SCe2Zr2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Ce3+ and one Zr4+ atom to form distorted SCe4Zr trigonal bipyramids that share corners with five equivalent SCe4Zr square pyramids, corners with five SCe4Zr trigonal bipyramids, corners with four equivalent SCe2Zr2 trigonal pyramids, edges with two equivalent SCe4Zr square pyramids, edges with four equivalent SCe4Zr trigonal bipyramids, and edges with four equivalent SCe2Zr2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Ce3+ and one Zr4+ atom to form SCe4Zr square pyramids that share corners with nine SCe4Zr trigonal bipyramids, corners with eight equivalent SCe2Zr2 trigonal pyramids, edges with two equivalent SCe4Zr square pyramids, edges with three SCe4Zr trigonal bipyramids, edges with two equivalent SCe2Zr2 trigonal pyramids, and a faceface with one SCe4Zr trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Ce3+ and one Zr4+ atom to form distorted SCe4Zr trigonal bipyramids that share corners with four equivalent SCe4Zr square pyramids, corners with five SCe4Zr trigonal bipyramids, corners with four equivalent SCe2Zr2 trigonal pyramids, an edgeedge with one SCe4Zr square pyramid, edges with four equivalent SCe4Zr trigonal bipyramids, edges with four equivalent SCe2Zr2 trigonal pyramids, and a faceface with one SCe4Zr square pyramid.
DOI: 10.17188/1752614
title: Materials Data on Gd2CoTe2(SO7)2 by Materials Project

description: Gd2CoTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.59 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.13 Å) Co–O bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is three shorter (1.48 Å) and one longer (1.51 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+, one Co2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one Co2+, and one Te4+ atom.
DOI: 10.17188/1752615
title: Materials Data on Pr2Cu4Sn5 by Materials Project

description: Pr2Cu4Sn5 crystallizes in the tetragonal I4mm 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 five Cu and eight Sn atoms. There are four shorter (3.22 Å) and one longer (3.25 Å) Pr–Cu bond lengths. There are four shorter (3.28 Å) and four longer (3.31 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve Cu and four equivalent Sn atoms. There are a spread of Pr–Cu bond distances ranging from 3.17–3.44 Å. All Pr–Sn bond lengths are 3.41 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to four Pr, two equivalent Cu, and two equivalent Sn atoms. Both Cu–Cu bond lengths are 2.46 Å. Both Cu–Sn bond lengths are 2.69 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Pr and five Cu atoms. The Cu–Cu bond length is 2.38 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Pr, one Cu, and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.68 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Pr, two equivalent Cu, and five Sn atoms. There are one shorter (2.87 Å) and four longer (3.20 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Pr and five Sn atoms. All Sn–Sn bond lengths are 3.20 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Cu atoms.