cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281247
title: Materials Data on Re2Te4Cl22O by Materials Project

description: Re2Te4OCl22 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2Te4OCl22 clusters. Re7+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and corners with four TeCl5 square pyramids. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. There are a spread of Re–Cl bond distances ranging from 2.31–2.44 Å. There are two inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form distorted TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 74–77°. There are a spread of Te–Cl bond distances ranging from 2.33–3.10 Å. In the second Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 75–80°. There are a spread of Te–Cl bond distances ranging from 2.33–2.92 Å. O2- is bonded in a linear geometry to two equivalent Re7+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom.
DOI: 10.17188/1281248
title: Materials Data on ZrFe12Si2B by Materials Project

description: Fe12Si2ZrB crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to twelve Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.54–2.87 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to six equivalent Fe, four equivalent B, and four equivalent Si atoms. All Zr–Fe bond lengths are 2.64 Å. All Zr–B bond lengths are 2.61 Å. All Zr–Si bond lengths are 2.76 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three equivalent Fe, one B, and two Si atoms. There are two shorter (2.47 Å) and one longer (2.50 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.33 Å. There are one shorter (2.42 Å) and one longer (2.62 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Zr, six Fe, and two Si atoms. There are two shorter (2.57 Å) and one longer (2.59 Å) Fe–Fe bond lengths. There are one shorter (2.45 Å) and one longer (2.57 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Zr, two equivalent Fe, and one Si atom. Both Fe–Fe bond lengths are 2.50 Å. The Fe–Si bond length is 2.35 Å. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to one Zr, two equivalent Fe, two equivalent B, and two equivalent Si atoms. Both Fe–B bond lengths are 2.41 Å. Both Fe–Si bond lengths are 2.49 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to two equivalent Zr and eight Fe atoms. B is bonded in a distorted body-centered cubic geometry to one Zr, six Fe, and one Si atom. The B–Si bond length is 2.10 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to one Zr, nine Fe, and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to nine Fe, one B, and one Si atom.
DOI: 10.17188/1281249
title: Materials Data on KCu7TeS5ClO24 by Materials Project

description: KCu7TeS5O24Cl crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.77 Å) and four longer (3.24 Å) K–O bond lengths. There are three inequivalent Cu+2.86+ sites. In the first Cu+2.86+ site, Cu+2.86+ is bonded to five O2- and one Cl1- atom to form distorted CuClO5 octahedra that share corners with two CuClO5 octahedra, a cornercorner with one CuClO4 square pyramid, corners with three SO4 tetrahedra, and edges with three CuClO5 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Cu–O bond distances ranging from 1.97–2.24 Å. The Cu–Cl bond length is 2.78 Å. In the second Cu+2.86+ site, Cu+2.86+ is bonded to four equivalent O2- and one Cl1- atom to form CuClO4 square pyramids that share corners with four equivalent CuClO5 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–O bond lengths are 1.99 Å. The Cu–Cl bond length is 2.57 Å. In the third Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuClO5 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent CuClO5 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cu–O bond distances ranging from 2.00–2.44 Å. Te6+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Te–O bond lengths are 2.06 Å. There are two inequivalent S+4.40+ sites. In the first S+4.40+ site, S+4.40+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuClO5 octahedra and a cornercorner with one CuClO4 square pyramid. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S+4.40+ site, S+4.40+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with eight CuClO5 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. All S–O bond lengths are 1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.86+ and one S+4.40+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cu+2.86+, and one S+4.40+ atom. In the third O2- site, O2- is bonded to three Cu+2.86+ and one Te6+ atom to form a mixture of corner and edge-sharing OCu3Te tetrahedra. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.86+ and one S+4.40+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu+2.86+, and one S+4.40+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu+2.86+ and one S+4.40+ atom. Cl1- is bonded in a 5-coordinate geometry to five Cu+2.86+ atoms.
DOI: 10.17188/1281250
title: Materials Data on Pr3PtI3 by Materials Project

description: Pr3PtI3 is Ilmenite-like structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent Pt and four equivalent I atoms to form a mixture of distorted corner and edge-sharing PrPt2I4 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. Both Pr–Pt bond lengths are 2.92 Å. There are two shorter (3.30 Å) and two longer (3.44 Å) Pr–I bond lengths. Pt is bonded to six equivalent Pr atoms to form edge-sharing PtPr6 octahedra. I is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.
DOI: 10.17188/1281252
title: Materials Data on Co4Pb(CO)16 by Materials Project

description: Co4Pb(CO)16 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of four Co4Pb(CO)16 clusters. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to one Pb2+ and four C+1.38+ atoms to form distorted corner-sharing CoPbC4 trigonal pyramids. The Co–Pb bond length is 2.80 Å. There are a spread of Co–C bond distances ranging from 1.76–1.78 Å. In the second Co2+ site, Co2+ is bonded to one Pb2+ and four C+1.38+ atoms to form distorted corner-sharing CoPbC4 trigonal pyramids. The Co–Pb bond length is 2.81 Å. There are a spread of Co–C bond distances ranging from 1.76–1.78 Å. Pb2+ is bonded in a tetrahedral geometry to four Co2+ atoms. There are eight inequivalent C+1.38+ sites. In the first C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom.
DOI: 10.17188/1281253
title: Materials Data on NbTe2(SeI3)2 by Materials Project

description: NbTe2(SeI3)2 is gamma plutonium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two NbTe2(SeI3)2 clusters. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to four Se2- and two I1- atoms. All Nb–Se bond lengths are 2.64 Å. Both Nb–I bond lengths are 2.98 Å. In the second Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to four Se2- and two I1- atoms. All Nb–Se bond lengths are 2.64 Å. Both Nb–I bond lengths are 2.98 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.23 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.24 Å. In the third Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.22 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.23 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two Nb2+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Nb2+ atoms. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te4+ atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te4+ atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the ninth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth I1- site, I1- is bonded in a 1-coordinate geometry to one Nb2+ and two Te4+ atoms. In the eleventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te4+ atoms.
DOI: 10.17188/1281254
title: Materials Data on RbTiPO5 by Materials Project

description: RbTiOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.19 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.48 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Ti–O bond distances ranging from 1.81–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Ti–O bond distances ranging from 1.77–2.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1281255
title: Materials Data on Co2SnC8(ClO4)2 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1281256
title: Materials Data on Sr2DyGaCu2O7 by Materials Project

description: Sr2DyCu2GaO7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.15 Å. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.39–2.45 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.44 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Dy3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Dy3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra.
DOI: 10.17188/1281257
title: Materials Data on CuAs2Pb8Cl5O9 by Materials Project

description: CuClPb8As2O9Cl4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two copper;dichlorocopper molecules and one Pb8As2O9Cl4 framework. In the Pb8As2O9Cl4 framework, there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.72 Å. There are one shorter (3.50 Å) and one longer (3.56 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four equivalent Cl1- atoms. There are one shorter (2.28 Å) and two longer (2.38 Å) Pb–O bond lengths. There are two shorter (3.32 Å) and two longer (3.41 Å) Pb–Cl bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.76 Å. There are a spread of Pb–Cl bond distances ranging from 3.26–3.42 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.84 Å. There are a spread of Pb–Cl bond distances ranging from 3.13–3.52 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four equivalent Cl1- atoms. There are one shorter (2.28 Å) and two longer (2.38 Å) Pb–O bond lengths. There are two shorter (3.34 Å) and two longer (3.38 Å) Pb–Cl bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.81 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Pb2+ atoms.
DOI: 10.17188/1281258
title: Materials Data on Cs2Re2S5 by Materials Project

description: Cs2Re2S5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–4.20 Å. Re4+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.43–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted pentagonal pyramidal geometry to six equivalent Cs1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re4+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re4+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Re4+, and one S2- atom. The S–S bond length is 2.11 Å.
DOI: 10.17188/1281260
title: Materials Data on Zr6NiCl15 by Materials Project

description: Ni(Zr2Cl5)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two nickel molecules and two Zr2Cl5 frameworks. In each Zr2Cl5 framework, Zr+2.17+ is bonded to five Cl1- atoms to form corner-sharing ZrCl5 square pyramids. There are four shorter (2.57 Å) and one longer (2.66 Å) Zr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Zr+2.17+ atoms.
DOI: 10.17188/1281262
title: Materials Data on Ce2Fe17 by Materials Project

description: Ce2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.99–3.29 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.76 Å. In the second Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with fourteen FeCe2Fe10 cuboctahedra, edges with six equivalent FeCe3Fe9 cuboctahedra, and faces with ten FeCe2Fe10 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. In the fourth Fe site, Fe is bonded to three equivalent Ce and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeCe3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å.