cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704598
title: Materials Data on Cs3Re6(S4Cl3)2 by Materials Project

description: Cs3Re6(S4Cl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two S2- and five Cl1- atoms. There are one shorter (3.54 Å) and one longer (3.70 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.51–3.83 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six S2- and four Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.66–4.04 Å. There are two shorter (3.54 Å) and two longer (3.55 Å) Cs–Cl bond lengths. There are three inequivalent Re+3.17+ sites. In the first Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.42 Å) and two longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.44 Å. In the second Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.44–2.46 Å. The Re–Cl bond length is 2.45 Å. In the third Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. All Re–S bond lengths are 2.41 Å. The Re–Cl bond length is 2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.17+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.17+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.17+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re+3.17+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re+3.17+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.17+ atom.
DOI: 10.17188/1704599
title: Materials Data on NaCu2(SO5)2 by Materials Project

description: NaCu2(SO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.65–2.70 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.51 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, two equivalent Cu, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Cu, and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu atoms.
DOI: 10.17188/1704600
title: Materials Data on Dy2Fe3Ni by Materials Project

description: Dy2Fe3Ni is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to nine equivalent Fe and three equivalent Ni atoms. There are six shorter (3.00 Å) and three longer (3.07 Å) Dy–Fe bond lengths. All Dy–Ni bond lengths are 2.98 Å. Fe is bonded to six equivalent Dy, four equivalent Fe, and two equivalent Ni atoms to form FeDy6Fe4Ni2 cuboctahedra that share corners with four equivalent NiDy6Fe6 cuboctahedra, corners with fourteen equivalent FeDy6Fe4Ni2 cuboctahedra, edges with six equivalent FeDy6Fe4Ni2 cuboctahedra, faces with six equivalent NiDy6Fe6 cuboctahedra, and faces with twelve equivalent FeDy6Fe4Ni2 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. Both Fe–Ni bond lengths are 2.60 Å. Ni is bonded to six equivalent Dy and six equivalent Fe atoms to form NiDy6Fe6 cuboctahedra that share corners with six equivalent NiDy6Fe6 cuboctahedra, corners with twelve equivalent FeDy6Fe4Ni2 cuboctahedra, edges with six equivalent NiDy6Fe6 cuboctahedra, and faces with eighteen equivalent FeDy6Fe4Ni2 cuboctahedra.
DOI: 10.17188/1704601
title: Materials Data on Te7IrBr7 by Materials Project

description: IrTe(TeBr)3Te3Br4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two iridium molecules, two tellurium molecules, two Te3Br4 clusters, and two TeBr clusters. In each Te3Br4 cluster, there are three inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.34 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.13 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.66–2.94 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two Te+0.57+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.57+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.57+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Te+0.57+ atoms. In each TeBr cluster, there are three inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.07 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.01 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a T-shaped geometry to three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.57–2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Te+0.57+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.57+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Te+0.57+ atoms.
DOI: 10.17188/1704602
title: Materials Data on Na2GaAgBr6 by Materials Project

description: (Na)2AgGaBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AgGaBr6 framework. In the AgGaBr6 framework, Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent GaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.79 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent AgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.57 Å. Br1- is bonded in a linear geometry to one Ag1+ and one Ga3+ atom.
DOI: 10.17188/1704604
title: Materials Data on Nd2Si5Ni3 by Materials Project

description: Nd2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Nd–Si bond distances ranging from 2.95–3.15 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.40 Å) and two longer (2.65 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are one shorter (2.34 Å) and four longer (2.36 Å) Ni–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Nd3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Nd3+, three Ni2+, and two equivalent Si+2.40- atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1704605
title: Materials Data on Ta2Ni(NF2)6 by Materials Project

description: (TaF6)2NiN6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four nickel ammine bromide molecules and eight TaF6 clusters. In each TaF6 cluster, Ta5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ta–F bond lengths are 1.92 Å. F1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1704606
title: Materials Data on Sn(Br3N)2 by Materials Project

description: N2SnBr6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four SnBr6 clusters. In each SnBr6 cluster, Sn4+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Sn–Br bond lengths are 2.63 Å. Br1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1704607
title: Materials Data on Ca2Mg by Materials Project

description: Ca2Mg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded to seven equivalent Ca and five equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa7Mg5 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.51–3.75 Å. There are a spread of Ca–Mg bond distances ranging from 3.53–3.74 Å. Mg is bonded in a 10-coordinate geometry to ten equivalent Ca atoms.
DOI: 10.17188/1704608
title: Materials Data on GdCu5Sn by Materials Project

description: GdCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Gd–Cu bond distances ranging from 2.90–3.39 Å. There are a spread of Gd–Sn bond distances ranging from 3.28–3.40 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Gd, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuGd3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.58 Å. Both Cu–Sn bond lengths are 2.82 Å. In the second Cu site, Cu is bonded to three equivalent Gd, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuGd3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.55 Å. There are one shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Gd, six Cu, and one Sn atom. The Cu–Cu bond length is 3.05 Å. The Cu–Sn bond length is 2.79 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Gd, five Cu, and three equivalent Sn atoms. There are one shorter (2.64 Å) and two longer (3.03 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Gd and ten Cu atoms.
DOI: 10.17188/1704609
title: Materials Data on Li4Ti2Mn4(FeO6)3 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: 10.17188/1704610
title: Materials Data on GaFe2AgTe4 by Materials Project

description: AgFe2GaTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Fe2+ is bonded to four equivalent Te2- atoms to form FeTe4 tetrahedra that share corners with four equivalent FeTe4 tetrahedra, corners with four equivalent AgTe4 tetrahedra, and corners with four equivalent GaTe4 tetrahedra. All Fe–Te bond lengths are 2.61 Å. Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent GaTe4 tetrahedra and corners with eight equivalent FeTe4 tetrahedra. All Ag–Te bond lengths are 2.79 Å. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight equivalent FeTe4 tetrahedra. All Ga–Te bond lengths are 2.70 Å. Te2- is bonded to two equivalent Fe2+, one Ag1+, and one Ga3+ atom to form corner-sharing TeGaFe2Ag tetrahedra.
DOI: 10.17188/1704611
title: Materials Data on Cu2BrO3 by Materials Project

description: Cu2O3Br crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cu2O3Br sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four O and two equivalent Br atoms. There is two shorter (1.83 Å) and two longer (1.89 Å) Cu–O bond length. Both Cu–Br bond lengths are 2.85 Å. In the second Cu site, Cu is bonded in a 6-coordinate geometry to five O and one Br atom. There are a spread of Cu–O bond distances ranging from 1.90–2.34 Å. The Cu–Br bond length is 2.73 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. Br is bonded in a 1-coordinate geometry to three Cu atoms.
DOI: 10.17188/1704612
title: Materials Data on Eu2NiRuO6 by Materials Project

description: Eu2RuNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.75 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ru–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Eu3+, one Ru4+, and one Ni2+ atom to form distorted corner-sharing OEu2NiRu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+, one Ru4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+, one Ru4+, and one Ni2+ atom.
DOI: 10.17188/1704613
title: Materials Data on Ga40Mo8C by Materials Project

description: Mo8Ga40C crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to nine Ga atoms. There are three shorter (2.57 Å) and six longer (2.62 Å) Mo–Ga bond lengths. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.58–2.80 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.90 Å) and six longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo atoms. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and one Ga atom. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo atoms. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to two Mo and one C atom. The Ga–C bond length is 2.43 Å. C is bonded in an octahedral geometry to six equivalent Ga atoms.
DOI: 10.17188/1704614
title: Materials Data on LiCo2O2F3 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: 10.17188/1704615
title: Materials Data on LiFeP2O7 by Materials Project

description: LiFeP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one Fe3+ and three O2- atoms. The Li–Fe bond length is 1.93 Å. There are a spread of Li–O bond distances ranging from 1.58–2.36 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Fe3+ and three O2- atoms. The Li–Fe bond length is 2.01 Å. There are a spread of Li–O bond distances ranging from 1.79–2.66 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Li1+ and five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.55 Å. In the second Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.56–2.20 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.11–2.49 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.22–1.82 Å. In the third P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.21–1.85 Å. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.04–2.10 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Fe3+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one P5+, and one O2- atom. The O–O bond length is 1.72 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+ and one O2- atom. The O–O bond length is 1.70 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one O2- atom. The O–O bond length is 1.68 Å. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one P5+, and one O2- atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one P5+, and one O2- atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1704616
title: Materials Data on TbIn5Co by Materials Project

description: TbCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded in a distorted body-centered cubic geometry to eight In atoms. All Tb–In bond lengths are 3.12 Å. Co is bonded to twelve In atoms to form CoIn12 cuboctahedra that share corners with four equivalent CoIn12 cuboctahedra, faces with four equivalent CoIn12 cuboctahedra, and faces with four equivalent InIn8Co4 cuboctahedra. There are eight shorter (2.98 Å) and four longer (3.13 Å) Co–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent Co and eight In atoms to form InIn8Co4 cuboctahedra that share corners with four equivalent InIn8Co4 cuboctahedra, faces with four equivalent CoIn12 cuboctahedra, and faces with four equivalent InIn8Co4 cuboctahedra. All In–In bond lengths are 2.98 Å. In the second In site, In is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Co, and six In atoms. All In–In bond lengths are 3.13 Å. In the third In site, In is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Co, and six In atoms.
DOI: 10.17188/1704617
title: Materials Data on AlFe3 by Materials Project

description: Fe3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to eight equivalent Fe and four equivalent Al atoms to form FeAl4Fe8 cuboctahedra that share corners with twelve equivalent FeAl4Fe8 cuboctahedra, edges with eight equivalent AlFe12 cuboctahedra, edges with sixteen equivalent FeAl4Fe8 cuboctahedra, faces with four equivalent AlFe12 cuboctahedra, and faces with fourteen equivalent FeAl4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å. All Fe–Al bond lengths are 2.58 Å. Al is bonded to twelve equivalent Fe atoms to form AlFe12 cuboctahedra that share corners with twelve equivalent AlFe12 cuboctahedra, edges with twenty-four equivalent FeAl4Fe8 cuboctahedra, faces with six equivalent AlFe12 cuboctahedra, and faces with twelve equivalent FeAl4Fe8 cuboctahedra.
DOI: 10.17188/1704618
title: Materials Data on Cu2PbSe2(ClO3)2 by Materials Project

description: PbCu2(SeO3)2Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.03 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.93 Å) and two longer (2.67 Å) Cu–O bond lengths. Both Cu–Cl bond lengths are 2.35 Å. Pb2+ is bonded in a 8-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.48 Å) and two longer (2.60 Å) Pb–O bond lengths. There are two shorter (3.09 Å) and two longer (3.19 Å) Pb–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se4+ atom. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ and two equivalent Pb2+ atoms.