cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701415
title: Materials Data on Sm2Sc2O5 by Materials Project

description: Sm2Sc2O5 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.68 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.69 Å. There are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra and corners with two equivalent ScO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sc–O bond distances ranging from 2.09–2.15 Å. In the second Sc2+ site, Sc2+ is bonded to four O2- atoms to form ScO4 trigonal pyramids that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Sc–O bond distances ranging from 2.06–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Sc2+ atoms to form distorted OSm2Sc2 tetrahedra that share corners with two equivalent OSm4Sc2 octahedra, corners with four equivalent OSm2Sc2 tetrahedra, an edgeedge with one OSm4Sc2 octahedra, and edges with two equivalent OSm2Sc2 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Sc2+ atoms to form distorted OSm2Sc2 tetrahedra that share corners with two equivalent OSm4Sc2 octahedra, corners with four equivalent OSm2Sc2 tetrahedra, an edgeedge with one OSm4Sc2 octahedra, and edges with two equivalent OSm2Sc2 tetrahedra. The corner-sharing octahedral tilt angles are 62°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Sc2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Sc2+ atoms. In the fifth O2- site, O2- is bonded to four Sm3+ and two equivalent Sc2+ atoms to form distorted OSm4Sc2 octahedra that share corners with four OSm2Sc2 tetrahedra, edges with two OSm2Sc2 tetrahedra, and faces with two equivalent OSm4Sc2 octahedra.
DOI: 10.17188/1701416
title: Materials Data on Dy2FeSbO7 by Materials Project

description: Dy2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.21–2.52 Å. In the second Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.52 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.04 Å) and four longer (2.06 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Fe3+ atoms to form distorted ODy2Fe2 tetrahedra that share corners with fourteen ODy2Fe2 tetrahedra and edges with five ODy2FeSb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to two Dy3+, one Fe3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing ODy2FeSb tetrahedra. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra.
DOI: 10.17188/1701417
title: Materials Data on Pr(PRh)2 by Materials Project

description: Pr(RhP)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight Rh and eight P atoms. There are four shorter (3.21 Å) and four longer (3.25 Å) Pr–Rh bond lengths. There are four shorter (3.14 Å) and four longer (3.18 Å) Pr–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent P atoms. All Rh–P bond lengths are 2.48 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Pr and five P atoms. There are four shorter (2.36 Å) and one longer (2.41 Å) Rh–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Pr and five Rh atoms.
DOI: 10.17188/1701418
title: Materials Data on Li2VP2O7 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: 10.17188/1701419
title: Materials Data on MoPbO3 by Materials Project

description: PbMoO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.06 Å) Mo–O bond lengths. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. There are eight shorter (2.90 Å) and four longer (2.91 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo4+ and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo4+ and four equivalent Pb2+ atoms.
DOI: 10.17188/1701420
title: Materials Data on MgTe(ClO)6 by Materials Project

description: MgO6TeCl6 is Modderite-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three MgO6 clusters and three TeCl6 clusters. In each MgO6 cluster, Mg is bonded in a distorted octahedral geometry to six equivalent O atoms. All Mg–O bond lengths are 2.18 Å. O is bonded in a 1-coordinate geometry to one Mg and two equivalent O atoms. Both O–O bond lengths are 1.52 Å. In each TeCl6 cluster, Te is bonded in an octahedral geometry to six equivalent Cl atoms. All Te–Cl bond lengths are 2.57 Å. Cl is bonded in a single-bond geometry to one Te atom.
DOI: 10.17188/1701421
title: Materials Data on Y2Ga2Fe15 by Materials Project

description: Y2Fe15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to eighteen Fe and one Ga atom. There are a spread of Y–Fe bond distances ranging from 2.98–3.32 Å. The Y–Ga bond length is 3.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Ga atoms to form distorted FeY2Ga2Fe8 cuboctahedra that share corners with fourteen FeY2Ga2Fe8 cuboctahedra, edges with six equivalent FeY3GaFe8 cuboctahedra, and faces with ten FeY2Ga2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. Both Fe–Ga bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Ga atoms. There are four shorter (2.53 Å) and two longer (2.61 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.84 Å. In the third Fe site, Fe is bonded to three equivalent Y, eight Fe, and one Ga atom to form a mixture of edge, face, and corner-sharing FeY3GaFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. The Fe–Ga bond length is 2.61 Å. Ga is bonded in a 8-coordinate geometry to one Y, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.57 Å.
DOI: 10.17188/1701422
title: Materials Data on Na5Mn7O15 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: 10.17188/1701423
title: Materials Data on K8La(PS4)4 by Materials Project

description: K8La(PS4)4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight S+1.94- atoms to form distorted KS8 hexagonal bipyramids that share corners with four equivalent KS8 hexagonal bipyramids, an edgeedge with one LaS8 hexagonal bipyramid, and edges with four equivalent PS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.28–3.69 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.94- atoms. There are four shorter (3.35 Å) and two longer (3.52 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.94- atoms. There are a spread of K–S bond distances ranging from 3.17–3.53 Å. La3+ is bonded to eight S+1.94- atoms to form distorted LaS8 hexagonal bipyramids that share edges with two equivalent KS8 hexagonal bipyramids and edges with four equivalent PS4 tetrahedra. There are four shorter (3.03 Å) and four longer (3.07 Å) La–S bond lengths. P5+ is bonded to four S+1.94- atoms to form PS4 tetrahedra that share an edgeedge with one LaS8 hexagonal bipyramid and edges with two equivalent KS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.04–2.06 Å. There are four inequivalent S+1.94- sites. In the first S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the second S+1.94- site, S+1.94- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the third S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to three equivalent K1+, one La3+, and one P5+ atom. In the fourth S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom.
DOI: 10.17188/1701424
title: Materials Data on CdFeO3 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: 10.17188/1701426
title: Materials Data on Ca2Fe3O8 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: 10.17188/1701427
title: Materials Data on GdHSe by Materials Project

description: GdHSe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Gd–H bond lengths are 2.25 Å. All Gd–Se bond lengths are 3.00 Å. H1- is bonded in a trigonal planar geometry to three equivalent Gd3+ atoms. Se2- is bonded to six equivalent Gd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeGd6 pentagonal pyramids.
DOI: 10.17188/1701428
title: Materials Data on Na3CoSiBO7 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: 10.17188/1701429
title: Materials Data on Ca3Cr2(SiO4)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: 10.17188/1701430
title: Materials Data on Dy(NO3)3 by Materials Project

description: Dy(NO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Dy(NO3)3 sheet oriented in the (0, 0, 1) direction. Dy3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Dy–O bond distances ranging from 2.37–2.73 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Dy3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Dy3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Dy3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Dy3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Dy3+ and one N5+ atom.
DOI: 10.17188/1701431
title: Materials Data on Nb2S3O14 by Materials Project

description: Nb2S3O14 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.72–2.41 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.72–2.55 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of S–O bond distances ranging from 1.43–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–34°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom.
DOI: 10.17188/1701432
title: Materials Data on LaNdCo10 by Materials Project

description: NdLaCo10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Nd–Co bond distances ranging from 2.90–3.20 Å. La is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of La–Co bond distances ranging from 2.90–3.22 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, one La, and six Co atoms. All Co–Co bond lengths are 2.46 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to one Nd, two equivalent La, and six Co atoms. All Co–Co bond lengths are 2.46 Å. In the third Co site, Co is bonded to four equivalent Nd and eight Co atoms to form CoNd4Co8 cuboctahedra that share corners with sixteen CoLa2Nd2Co8 cuboctahedra, edges with ten CoLa2Nd2Co8 cuboctahedra, and faces with ten CoNd4Co8 cuboctahedra. All Co–Co bond lengths are 2.50 Å. In the fourth Co site, Co is bonded to four equivalent La and eight Co atoms to form CoLa4Co8 cuboctahedra that share corners with sixteen CoLa2Nd2Co8 cuboctahedra, edges with ten CoLa2Nd2Co8 cuboctahedra, and faces with ten CoLa4Co8 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the fifth Co site, Co is bonded to two equivalent Nd, two equivalent La, and eight Co atoms to form a mixture of corner, edge, and face-sharing CoLa2Nd2Co8 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.53 Å) Co–Co bond lengths.
DOI: 10.17188/1701433
title: Materials Data on Ti3VFe2(PO4)6 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: 10.17188/1701434
title: Materials Data on SiH9C3N2Cl3 by Materials Project

description: SiC3N2H9Cl3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1-(trichlorosilyl)-1,2,2-trimethylhydrazine molecules. Si4+ is bonded to one N3- and three Cl1- atoms to form SiNCl3 tetrahedra that share a cornercorner with one CH3N tetrahedra. The Si–N bond length is 1.69 Å. All Si–Cl bond lengths are 2.06 Å. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiNCl3 tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C+1.33- site, C+1.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+1.33- site, C+1.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Si4+, one C+1.33-, and one N3- atom. The N–N bond length is 1.43 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two C+1.33- and one N3- atom. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1701435
title: Materials Data on Pr2Al3Co14 by Materials Project

description: Pr2Co14Al3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to sixteen Co and three equivalent Al atoms. There are a spread of Pr–Co bond distances ranging from 3.02–3.22 Å. All Pr–Al bond lengths are 3.28 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, eight Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.42–2.67 Å. Both Co–Al bond lengths are 2.42 Å. In the second Co site, Co is bonded to three equivalent Pr, seven Co, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing CoPr3Al2Co7 cuboctahedra. There are two shorter (2.43 Å) and one longer (2.67 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.45 Å. In the third Co site, Co is bonded in a 5-coordinate geometry to one Pr, ten Co, and three equivalent Al atoms. The Co–Co bond length is 2.29 Å. All Co–Al bond lengths are 2.60 Å. Al is bonded in a 10-coordinate geometry to two equivalent Pr and ten Co atoms.
DOI: 10.17188/1701436
title: Materials Data on MgSb2 by Materials Project

description: MgSb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 2.90–3.38 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four equivalent Mg2+ atoms. In the second Sb1- site, Sb1- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Sb1- atoms. There are two shorter (3.11 Å) and two longer (3.25 Å) Sb–Sb bond lengths.