cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715166
title: Materials Data on MgZn2 by Materials Project

description: MgZn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg4Zn8 cuboctahedra, edges with twelve ZnMg3Zn9 cuboctahedra, faces with five equivalent MgMg4Zn8 cuboctahedra, and faces with fifteen ZnMg3Zn9 cuboctahedra. There are two shorter (2.94 Å) and two longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.79–2.95 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg3Zn9 cuboctahedra, edges with seven equivalent MgMg4Zn8 cuboctahedra, edges with eleven ZnMg3Zn9 cuboctahedra, faces with seven equivalent MgMg4Zn8 cuboctahedra, and faces with thirteen ZnMg3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–3.02 Å. In the second Zn site, Zn is bonded to five equivalent Mg and seven Zn atoms to form distorted ZnMg5Zn7 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg3Zn9 cuboctahedra, edges with five equivalent MgMg4Zn8 cuboctahedra, edges with thirteen ZnMg3Zn9 cuboctahedra, faces with eight equivalent MgMg4Zn8 cuboctahedra, and faces with twelve ZnMg3Zn9 cuboctahedra. There are two shorter (2.94 Å) and one longer (3.04 Å) Zn–Zn bond lengths.
DOI: 10.17188/1715167
title: Materials Data on Dy by Materials Project

description: Dy is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Dy atoms to form a mixture of edge, face, and corner-sharing DyDy12 cuboctahedra. There are six shorter (3.53 Å) and six longer (3.55 Å) Dy–Dy bond lengths. In the second Dy site, Dy is bonded to twelve Dy atoms to form a mixture of edge, face, and corner-sharing DyDy12 cuboctahedra. All Dy–Dy bond lengths are 3.55 Å.
DOI: 10.17188/1715168
title: Materials Data on NbFeNi(O2F)2 by Materials Project

description: NbFeNi(O2F)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one NbFeNi(O2F)2 sheet oriented in the (1, 0, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Nb–O bond distances ranging from 1.85–2.20 Å. The Nb–F bond length is 1.93 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Nb–O bond distances ranging from 1.86–2.18 Å. The Nb–F bond length is 1.91 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.84 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to five O2- and one F1- atom to form distorted FeO5F octahedra that share edges with two equivalent FeO5F octahedra and edges with two equivalent NiO2F4 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.23 Å. The Fe–F bond length is 2.05 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five O2- and one F1- atom to form distorted edge-sharing NiO5F octahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.18 Å. The Ni–F bond length is 2.09 Å. In the second Ni2+ site, Ni2+ is bonded to two O2- and four F1- atoms to form NiO2F4 octahedra that share edges with two equivalent FeO5F octahedra and edges with four NiO5F octahedra. There is one shorter (1.93 Å) and one longer (2.00 Å) Ni–O bond length. There are two shorter (2.08 Å) and two longer (2.12 Å) Ni–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb5+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Ni2+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ni2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Ni2+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Fe3+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1715169
title: Materials Data on Ti20(CoB2)3 by Materials Project

description: Ti20(CoB2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to one Co and three equivalent B atoms to form a mixture of distorted corner and edge-sharing TiCoB3 tetrahedra. The Ti–Co bond length is 2.58 Å. All Ti–B bond lengths are 2.35 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to one Co and two equivalent B atoms. The Ti–Co bond length is 2.79 Å. Both Ti–B bond lengths are 2.38 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a tetrahedral geometry to four equivalent Ti atoms. In the second Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Ti atoms. B is bonded in a 8-coordinate geometry to eight Ti atoms.
DOI: 10.17188/1715170
title: Materials Data on LaSiPd by Materials Project

description: LaPdSi crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 4-coordinate geometry to five Si4- atoms. There are a spread of La–Si bond distances ranging from 3.10–3.48 Å. In the second La2+ site, La2+ is bonded to seven Si4- atoms to form a mixture of face, edge, and corner-sharing LaSi7 pentagonal bipyramids. There are a spread of La–Si bond distances ranging from 3.20–3.39 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted trigonal planar geometry to three equivalent Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.47–2.59 Å. In the second Pd2+ site, Pd2+ is bonded in a trigonal planar geometry to three Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.50–2.60 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to six La2+, two equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to six La2+ and four Pd2+ atoms.
DOI: 10.17188/1715171
title: Materials Data on Dy2Ge6Pd by Materials Project

description: Dy2PdGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.99–3.15 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Pd and ten Ge atoms. All Dy–Pd bond lengths are 3.15 Å. There are a spread of Dy–Ge bond distances ranging from 3.12–3.39 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Dy and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.50 Å) Pd–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Dy, two equivalent Pd, and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.89 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Dy and five Ge atoms. All Ge–Ge bond lengths are 2.89 Å. In the third Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Dy, two equivalent Pd, and five Ge atoms. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Dy and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Dy, one Pd, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two equivalent Ge atoms.
DOI: 10.17188/1715172
title: Materials Data on Li2CoSnO4 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: 10.17188/1715173
title: Materials Data on Li7Cr4P9O32 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: 10.17188/1715174
title: Materials Data on PrCo8P5 by Materials Project

description: PrCo8P5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight P3- atoms. There are four shorter (3.07 Å) and four longer (3.13 Å) Pr–P bond lengths. There are five inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent CoP5 square pyramids, corners with seven CoP4 tetrahedra, edges with three equivalent CoP5 square pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.14–2.23 Å. In the second Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form CoP4 tetrahedra that share a cornercorner with one CoP5 square pyramid, corners with six CoP4 tetrahedra, edges with two equivalent CoP5 square pyramids, and edges with two equivalent CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.16–2.24 Å. In the third Co+1.50+ site, Co+1.50+ is bonded to five P3- atoms to form distorted CoP5 square pyramids that share corners with two equivalent CoP5 square pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent CoP5 square pyramids, and edges with six CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.19–2.49 Å. In the fourth Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.16 Å) and four longer (2.30 Å) Co–P bond lengths. In the fifth Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent CoP5 square pyramids, corners with six CoP4 tetrahedra, edges with two equivalent CoP5 square pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.31 Å) Co–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Pr3+ and six Co+1.50+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+ and seven Co+1.50+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms.
DOI: 10.17188/1715175
title: Materials Data on EuSi2Pt by Materials Project

description: EuPtSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu2+ is bonded in a 4-coordinate geometry to four equivalent Pt2- atoms. All Eu–Pt bond lengths are 3.27 Å. Pt2- is bonded in a 5-coordinate geometry to four equivalent Eu2+ and five Si atoms. There are a spread of Pt–Si bond distances ranging from 2.41–2.48 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Pt2- atoms to form a mixture of distorted corner and edge-sharing SiPt4 tetrahedra. In the second Si site, Si is bonded in a distorted trigonal planar geometry to one Pt2- and two equivalent Si atoms. Both Si–Si bond lengths are 2.45 Å.
DOI: 10.17188/1715177
title: Materials Data on Dy4MgCo by Materials Project

description: MgDy4Co crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Dy atoms to form a mixture of face and corner-sharing MgDy9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. There are a spread of Mg–Dy bond distances ranging from 3.28–3.52 Å. There are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Dy, and two equivalent Co atoms. All Dy–Dy bond lengths are 3.59 Å. Both Dy–Co bond lengths are 2.76 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Mg, ten Dy, and two equivalent Co atoms. There are two shorter (3.47 Å) and four longer (3.56 Å) Dy–Dy bond lengths. Both Dy–Co bond lengths are 3.46 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Dy, and three equivalent Co atoms. All Dy–Co bond lengths are 2.77 Å. Co is bonded in a 6-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1715178
title: Materials Data on K2CuAuCl6 by Materials Project

description: K2AuCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.53 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.57 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.42 Å. Cl1- is bonded to four equivalent K1+, one Au3+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing ClK4CuAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1715179
title: Materials Data on Na(TmS2)3 by Materials Project

description: TmNa(TmS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two tulio molecules; and one Na(TmS2)2 sheet oriented in the (0, 0, 1) direction. In the Na(TmS2)2 sheet, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S+1.67- atoms. All Na–S bond lengths are 2.79 Å. Tm3+ is bonded in a linear geometry to two equivalent S+1.67- atoms. Both Tm–S bond lengths are 2.55 Å. S+1.67- is bonded in a 2-coordinate geometry to one Na1+, one Tm3+, and one S+1.67- atom. The S–S bond length is 2.17 Å.
DOI: 10.17188/1715180
title: Materials Data on CeBeAl3 by Materials Project

description: BeCeAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Be is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. All Be–Ce bond lengths are 3.19 Å. There are one shorter (2.34 Å) and four longer (2.44 Å) Be–Al bond lengths. Ce is bonded in a 12-coordinate geometry to four equivalent Be and twelve Al atoms. There are a spread of Ce–Al bond distances ranging from 3.13–3.47 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Be, four equivalent Ce, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing AlCe4Be2Al6 cuboctahedra. There are two shorter (2.68 Å) and four longer (2.94 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to one Be, four equivalent Ce, and four equivalent Al atoms.
DOI: 10.17188/1715181
title: Materials Data on Pm2MgS4 by Materials Project

description: MgPm2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four PmS6 octahedra, edges with four PmS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–S bond distances ranging from 2.51–2.65 Å. There are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded to six S2- atoms to form PmS6 octahedra that share corners with three equivalent PmS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six PmS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Pm–S bond distances ranging from 2.76–2.91 Å. In the second Pm3+ site, Pm3+ is bonded to six S2- atoms to form PmS6 octahedra that share corners with three equivalent PmS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four PmS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Pm–S bond distances ranging from 2.70–2.95 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Pm3+ atoms to form a mixture of edge and corner-sharing SPm2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pm3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Pm3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Pm3+ atoms to form SPm3Mg2 square pyramids that share corners with two equivalent SPm2Mg3 square pyramids and edges with five SPm3Mg2 square pyramids.
DOI: 10.17188/1715184
title: Materials Data on GaP2H11O12 by Materials Project

description: GaP2H7O10(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one GaP2H7O10 sheet oriented in the (1, 0, 0) direction. In the GaP2H7O10 sheet, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom.
DOI: 10.17188/1715186
title: Materials Data on Zn(CO3)2 by Materials Project

description: Zn(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Zn(CO3)2 ribbons oriented in the (0, 1, 0) direction. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.10 Å. C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.26 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. In the third O site, O is bonded in a single-bond geometry to one Zn atom.
DOI: 10.17188/1715187
title: Materials Data on VIr by Materials Project

description: IrV crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to one V and eight Ir atoms. The V–V bond length is 2.54 Å. There are a spread of V–Ir bond distances ranging from 2.57–2.73 Å. In the second V site, V is bonded in a 12-coordinate geometry to one V and eight Ir atoms. The V–V bond length is 2.55 Å. There are a spread of V–Ir bond distances ranging from 2.60–2.73 Å. In the third V site, V is bonded in a distorted body-centered cubic geometry to eight Ir atoms. There are a spread of V–Ir bond distances ranging from 2.54–2.60 Å. In the fourth V site, V is bonded in a 8-coordinate geometry to eight Ir atoms. There are a spread of V–Ir bond distances ranging from 2.58–2.64 Å. In the fifth V site, V is bonded to four V and eight Ir atoms to form a mixture of distorted corner and face-sharing VV4Ir8 cuboctahedra. Both V–V bond lengths are 2.78 Å. There are a spread of V–Ir bond distances ranging from 2.73–2.81 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms. In the third Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to eight V atoms. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to eight V atoms. In the sixth Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms.
DOI: 10.17188/1715188
title: Materials Data on DyCrC6(N3O2)2 by Materials Project

description: CrDy(CN)6(O2)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four 1,2,3,4-tetraoxacyclobutane molecules; four chromium molecules; and four Dy(CN)6 clusters. In each Dy(CN)6 cluster, Dy3+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are four shorter (2.35 Å) and two longer (2.41 Å) Dy–N bond lengths. There are two inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Dy3+ and one C+3.33+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Dy3+ and one C+3.33+ atom.