cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713992
title: Materials Data on Ba2Y2Mn4O11 by Materials Project

description: Ba2Y2Mn4O11 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent MnO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.25 Å. Y3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Y–O bond distances ranging from 2.49–2.67 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three equivalent MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mn–O bond distances ranging from 1.93–2.12 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent MnO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mn–O bond distances ranging from 1.93–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1713993
title: Materials Data on Al2Ga2Bi2O9 by Materials Project

description: Ga2Al2Bi2O9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent AlO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one Al3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ga3+ atoms.
DOI: 10.17188/1713994
title: Materials Data on Ho2Hf2(MoO4)7 by Materials Project

description: Ho2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.46 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.77 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.
DOI: 10.17188/1713995
title: Materials Data on LiFe2(BO3)2 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: 10.17188/1713996
title: Materials Data on ScAlN2 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: 10.17188/1713997
title: Materials Data on CrFeO3 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: 10.17188/1713998
title: Materials Data on ZrAu3 by Materials Project

description: Au3Zr is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Zr3+ is bonded to twelve Au1- atoms to form a mixture of corner, edge, and face-sharing ZrAu12 cuboctahedra. There are a spread of Zr–Au bond distances ranging from 2.92–3.10 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 4-coordinate geometry to four equivalent Zr3+ atoms. In the second Au1- site, Au1- is bonded in a 4-coordinate geometry to four equivalent Zr3+ atoms.
DOI: 10.17188/1713999
title: Materials Data on Ti3WC3N by Materials Project

description: Ti3WC3N is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TiC3N3 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent WC3N3 octahedra, edges with three equivalent WC3N3 octahedra, and edges with nine TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ti–C bond lengths are 2.13 Å. All Ti–N bond lengths are 2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing TiC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.16 Å) and three longer (2.18 Å) Ti–C bond lengths. In the third Ti4+ site, Ti4+ is bonded to six C4- atoms to form TiC6 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent WC3N3 octahedra, edges with three equivalent WC3N3 octahedra, and edges with nine TiC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.16 Å) and three longer (2.18 Å) Ti–C bond lengths. W3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form WC3N3 octahedra that share corners with six TiC3N3 octahedra, edges with six TiC3N3 octahedra, and edges with six equivalent WC3N3 octahedra. The corner-sharing octahedral tilt angles are 1°. All W–C bond lengths are 2.15 Å. All W–N bond lengths are 2.21 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti4+ atoms to form CTi6 octahedra that share corners with three equivalent CTi6 octahedra, corners with three equivalent NTi3W3 octahedra, edges with three equivalent NTi3W3 octahedra, and edges with nine CTi6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second C4- site, C4- is bonded to six Ti4+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C4- site, C4- is bonded to three equivalent Ti4+ and three equivalent W3+ atoms to form CTi3W3 octahedra that share corners with three equivalent CTi6 octahedra, corners with three equivalent NTi3W3 octahedra, edges with three equivalent NTi3W3 octahedra, and edges with nine CTi6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. N3- is bonded to three equivalent Ti4+ and three equivalent W3+ atoms to form NTi3W3 octahedra that share corners with six CTi6 octahedra, edges with six CTi6 octahedra, and edges with six equivalent NTi3W3 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1714000
title: Materials Data on Ba3AlO4 by Materials Project

description: Ba3AlO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.24 Å. In the second Ba site, Ba is bonded to six O atoms to form distorted BaO6 pentagonal pyramids that share corners with four equivalent AlO4 tetrahedra, edges with two equivalent BaO6 pentagonal pyramids, and an edgeedge with one AlO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.65–2.90 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent BaO6 pentagonal pyramids and an edgeedge with one BaO6 pentagonal pyramid. There is two shorter (1.78 Å) and two longer (1.80 Å) Al–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to five Ba and one Al atom. In the second O site, O is bonded in a distorted single-bond geometry to five Ba and one Al atom. In the third O site, O is bonded in a 1-coordinate geometry to five Ba and one Al atom.
DOI: 10.17188/1714001
title: Materials Data on LaMnO3 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: 10.17188/1714002
title: Materials Data on Fe4P6SN12 by Materials Project

description: Fe4P6N12S crystallizes in the tetragonal I-42m space group. The structure is three-dimensional and consists of two Fe4P6N12S frameworks. Fe2+ is bonded in a 3-coordinate geometry to three N3- atoms. There is one shorter (1.86 Å) and two longer (1.93 Å) Fe–N bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted T-shaped geometry to three N3- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) P–N bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All P–N bond lengths are 1.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Fe2+, one P5+, and one S2- atom. The N–S bond length is 2.11 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Fe2+ and two P5+ atoms. S2- is bonded in a distorted tetrahedral geometry to four equivalent N3- atoms.
DOI: 10.17188/1714003
title: Materials Data on TiAlCo2 by Materials Project

description: Co2TiAl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Ti–Co bond lengths are 2.53 Å. Co is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Co–Al bond lengths are 2.53 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1714004
title: Materials Data on K2RbScCl6 by Materials Project

description: RbK2ScCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.09 Å. K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent ScCl6 octahedra. All K–Cl bond lengths are 3.96 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.49 Å. Cl1- is bonded in a linear geometry to one Rb1+, four equivalent K1+, and one Sc3+ atom.
DOI: 10.17188/1714005
title: Materials Data on SrGaGe by Materials Project

description: Sr(GaGe) crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to six equivalent Ge atoms to form distorted edge-sharing SrGe6 octahedra. All Sr–Ge bond lengths are 3.30 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Sr–Ga bond lengths are 3.20 Å. Ga is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.58 Å. Ge is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ga atoms.
DOI: 10.17188/1714006
title: Materials Data on NaZnBP2O9 by Materials Project

description: NaZnBP2O9 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.35 Å) and two longer (2.39 Å) Na–O bond lengths. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Zn–O bond length. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All B–O bond lengths are 1.48 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one B and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom.
DOI: 10.17188/1714007
title: Materials Data on Li2Fe2(WO4)3 by Materials Project

description: Li2Fe2(WO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four WO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. There are two inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–49°. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the second W+5.33+ site, W+5.33+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–40°. There is two shorter (1.80 Å) and two longer (1.83 Å) W–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six WO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 2.08–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one W+5.33+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W+5.33+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W+5.33+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W+5.33+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.33+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.33+ and one Fe3+ atom.
DOI: 10.17188/1714008
title: Materials Data on TbNiBC by Materials Project

description: TbNiBC crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb3+ is bonded to five equivalent C2- atoms to form a mixture of edge and corner-sharing TbC5 square pyramids. There are one shorter (2.44 Å) and four longer (2.55 Å) Tb–C bond lengths. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CTb5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Ni–B bond lengths are 2.11 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to five equivalent Tb3+ and one B3- atom to form distorted CTb5B octahedra that share corners with four equivalent CTb5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent CTb5B octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1714009
title: Materials Data on Tb5CuBi3 by Materials Project

description: Tb5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All Tb–Bi bond lengths are 3.32 Å. In the second Tb site, Tb is bonded to two equivalent Cu and five equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing TbCu2Bi5 pentagonal bipyramids. Both Tb–Cu bond lengths are 2.88 Å. There are a spread of Tb–Bi bond distances ranging from 3.17–3.43 Å. Cu is bonded to six equivalent Tb atoms to form face-sharing CuTb6 octahedra. Bi is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1714010
title: Materials Data on MgMn2O4 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: 10.17188/1714011
title: Materials Data on FeMo6C8(NO10)2 by Materials Project

description: Fe(Mo3O10)2(C4N)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four C4N clusters and two Fe(Mo3O10)2 sheets oriented in the (1, 0, 0) direction. In each C4N cluster, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.51 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.77 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.77 Å. N3- is bonded in a 2-coordinate geometry to four C1+ atoms. In each Fe(Mo3O10)2 sheet, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.11 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.09 Å. Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.00 Å) and four longer (2.02 Å) Fe–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe2+ atom.
DOI: 10.17188/1714012
title: Materials Data on LuCdPt2 by Materials Project

description: LuPt2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Lu–Pt bond lengths are 2.90 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Cd atoms. All Pt–Cd bond lengths are 2.90 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.