cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717759
title: Materials Data on Na2Pt(CO4)4 by Materials Project

description: Na2Pt(CO4)4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Na2Pt(CO4)4 sheets oriented in the (1, 0, 0) direction. Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.32 Å) and two longer (2.75 Å) Na–O bond lengths. Pt is bonded in an octahedral geometry to six O atoms. There is two shorter (1.85 Å) and four longer (2.04 Å) Pt–O bond length. C is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one C atom. In the second O site, O is bonded in a single-bond geometry to one Pt atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Pt and one C atom.
DOI: 10.17188/1717760
title: Materials Data on Ca3CuN3 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: 10.17188/1717761
title: Materials Data on Li2FeF5 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: 10.17188/1717762
title: Materials Data on Li3Co2O2F3 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: 10.17188/1717763
title: Materials Data on Cu4I3Br by Materials Project

description: Cu4I3Br is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to five I1- and one Br1- atom to form a mixture of edge and corner-sharing CuI5Br octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–I bond distances ranging from 2.83–2.86 Å. The Cu–Br bond length is 2.82 Å. In the second Cu1+ site, Cu1+ is bonded to four I1- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing CuI4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–I bond distances ranging from 2.80–2.84 Å. Both Cu–Br bond lengths are 2.82 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Cu1+ atoms to form ICu6 octahedra that share corners with three equivalent ICu6 octahedra, corners with three equivalent BrCu6 octahedra, edges with three equivalent BrCu6 octahedra, and edges with nine ICu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second I1- site, I1- is bonded to six Cu1+ atoms to form ICu6 octahedra that share corners with six equivalent ICu6 octahedra, edges with four equivalent BrCu6 octahedra, and edges with eight ICu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Br1- is bonded to six Cu1+ atoms to form BrCu6 octahedra that share corners with six equivalent ICu6 octahedra, edges with two equivalent BrCu6 octahedra, and edges with ten ICu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1717764
title: Materials Data on Al(ClO2)3 by Materials Project

description: Al(O2Cl)3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three Al(O2Cl)3 ribbons oriented in the (0, 0, 1) direction. Al is bonded in an octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.92 Å. O is bonded in a bent 120 degrees geometry to one Al and one Cl atom. The O–Cl bond length is 1.60 Å. Cl is bonded in a bent 120 degrees geometry to two equivalent O atoms.
DOI: 10.17188/1717765
title: Materials Data on LiCoSiO4 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: 10.17188/1717767
title: Materials Data on YH18(BrO6)3 by Materials Project

description: Y(H2O)9(BrO3)3 crystallizes in the hexagonal P6_3mc space group. The structure is zero-dimensional and consists of six hypobromous acid;dihydrate molecules and two Y(H2O)9 clusters. In each Y(H2O)9 cluster, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.48 Å. There are three 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Y3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Y3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two equivalent H1+ atoms.
DOI: 10.17188/1717768
title: Materials Data on K3DyCl6 by Materials Project

description: K3DyCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.05–3.69 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.27–3.91 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.68 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Dy–Cl bond distances ranging from 2.63–2.68 Å. In the second Dy3+ site, Dy3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Dy–Cl bond distances ranging from 2.62–2.67 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ and one Dy3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five K1+ and one Dy3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Dy3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Dy3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Dy3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Dy3+ atom.
DOI: 10.17188/1717769
title: Materials Data on Na2U(TeO5)2 by Materials Project

description: Na2U(TeO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.79 Å. U6+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.84–2.32 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Te–O bond distances ranging from 1.83–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Te–O bond distances ranging from 1.83–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent U6+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent U6+ and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te6+ atoms.
DOI: 10.17188/1717770
title: Materials Data on Lu2(GePt3)3 by Materials Project

description: Lu2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Lu–Pt bond distances ranging from 2.95–3.19 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Lu3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.71 Å. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and two Ge4+ atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Lu3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.72 Å. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.46 Å. In the fifth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.61–2.92 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms.
DOI: 10.17188/1717771
title: Materials Data on V3Se2NO12 by Materials Project

description: (V3(SeO6)2)2N2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two ammonia molecules and two V3(SeO6)2 sheets oriented in the (0, 1, 0) direction. In each V3(SeO6)2 sheet, there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of V–O bond distances ranging from 1.71–2.10 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of V–O bond distances ranging from 1.71–2.10 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–O bond distances ranging from 1.70–2.12 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms.
DOI: 10.17188/1717772
title: Materials Data on Sr2Cu6P5 by Materials Project

description: Sr2Cu6P5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to eight P3- atoms to form SrP8 hexagonal bipyramids that share corners with sixteen CuP4 tetrahedra, edges with four equivalent SrP8 hexagonal bipyramids, edges with eight CuP4 tetrahedra, and faces with four equivalent SrP8 hexagonal bipyramids. There are four shorter (3.11 Å) and four longer (3.15 Å) Sr–P bond lengths. There are two inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent SrP8 hexagonal bipyramids, corners with ten equivalent CuP4 tetrahedra, edges with two equivalent SrP8 hexagonal bipyramids, and edges with five equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.42 Å. In the second Cu+1.83+ site, Cu+1.83+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent SrP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent SrP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.42 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.83+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Cu+1.83+, and one P3- atom. The P–P bond length is 2.33 Å. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Cu+1.83+, and one P3- atom.
DOI: 10.17188/1717774
title: Materials Data on Nd2In8Co by Materials Project

description: Nd2CoIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd is bonded to twelve In atoms to form NdIn12 cuboctahedra that share corners with eight equivalent NdIn12 cuboctahedra, edges with twelve InNd4In8 cuboctahedra, faces with five equivalent NdIn12 cuboctahedra, and faces with eight InNd4In8 cuboctahedra. There are a spread of Nd–In bond distances ranging from 3.29–3.35 Å. Co is bonded in a body-centered cubic geometry to eight In atoms. All Co–In bond lengths are 2.74 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Nd, two equivalent Co, and seven In atoms. There are a spread of In–In bond distances ranging from 2.86–3.31 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Nd, two equivalent Co, and seven In atoms. Both In–Nd bond lengths are 3.29 Å. There are two shorter (3.29 Å) and four longer (3.31 Å) In–In bond lengths. In the third In site, In is bonded to four equivalent Nd and eight In atoms to form distorted InNd4In8 cuboctahedra that share corners with four equivalent InNd4In8 cuboctahedra, edges with eight equivalent NdIn12 cuboctahedra, edges with eight equivalent InNd4In8 cuboctahedra, faces with four equivalent NdIn12 cuboctahedra, and faces with twelve InNd4In8 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.35 Å) In–In bond lengths. In the fourth In site, In is bonded to four equivalent Nd and eight In atoms to form distorted InNd4In8 cuboctahedra that share corners with eight equivalent InNd4In8 cuboctahedra, edges with four equivalent NdIn12 cuboctahedra, edges with eight equivalent InNd4In8 cuboctahedra, faces with four equivalent NdIn12 cuboctahedra, and faces with nine InNd4In8 cuboctahedra.
DOI: 10.17188/1717775
title: Materials Data on LiVSiO4 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: 10.17188/1717776
title: Materials Data on LaGe2IrRu by Materials Project

description: LaRuIrGe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to four equivalent Ru, four equivalent Ir, and eight equivalent Ge atoms. All La–Ru bond lengths are 3.37 Å. All La–Ir bond lengths are 3.37 Å. All La–Ge bond lengths are 3.32 Å. Ru is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.48 Å. Ir is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.48 Å. Ge is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Ru, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.71 Å.
DOI: 10.17188/1717777
title: Materials Data on Rb2TiV3(PO6)3 by Materials Project

description: Rb2TiV3(PO6)3 crystallizes in the hexagonal P6cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.44 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 3.15 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ti–O bond lengths are 1.96 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–1.99 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–33°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1717778
title: Materials Data on MoPbSeO6 by Materials Project

description: PbMoSeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Mo–O bond distances ranging from 1.74–2.30 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Mo–O bond distances ranging from 1.74–2.27 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.07 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.74 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, two equivalent Pb2+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Pb2+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Pb2+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Pb2+, and one Se4+ atom.
DOI: 10.17188/1717779
title: Materials Data on MnMo3 by Materials Project

description: Mo3Mn crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two Mo3Mn clusters. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a single-bond geometry to one Mn atom. The Mo–Mn bond length is 2.34 Å. In the second Mo site, Mo is bonded in a single-bond geometry to one Mn atom. The Mo–Mn bond length is 2.34 Å. Mn is bonded in a distorted trigonal planar geometry to three Mo atoms.