cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733695
title: Materials Data on BaSrNdTlCu2O7 by Materials Project

description: BaSrNdCu2TlO7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.03 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.90 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.50 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.62 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.26 Å. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.14–2.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Tl3+ atom to form a mixture of distorted edge and corner-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 18–21°. In the sixth O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Tl3+ atom to form distorted OSr4TlCu octahedra that share corners with five OBa4TlCu octahedra and edges with four equivalent OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 17–18°. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+, one Sr2+, and two equivalent Tl3+ atoms.
DOI: 10.17188/1733696
title: Materials Data on Ac2CuRu by Materials Project

description: Ac2RuCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Cu atoms. All Ac–Ru bond lengths are 3.23 Å. All Ac–Cu bond lengths are 3.23 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1733697
title: Materials Data on Er4Ir by Materials Project

description: Er4Ir is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Er4Ir clusters. Er is bonded in a single-bond geometry to one Ir atom. The Er–Ir bond length is 2.58 Å. Ir is bonded in a tetrahedral geometry to four equivalent Er atoms.
DOI: 10.17188/1733698
title: Materials Data on RbCrO3F by Materials Project

description: RbCrO3F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.34 Å. There are a spread of Rb–F bond distances ranging from 2.95–3.21 Å. Cr6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.62 Å) and two longer (1.63 Å) Cr–O bond length. The Cr–F bond length is 1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one Cr6+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Cr6+ atom.
DOI: 10.17188/1733699
title: Materials Data on Li10Cr3Co2Ni3O16 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: 10.17188/1733700
title: Materials Data on Cs2LiNbF6 by Materials Project

description: Cs2LiNbF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent NbF6 octahedra. All Cs–F bond lengths are 3.12 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent NbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.28 Å. Nb3+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–F bond lengths are 2.14 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Nb3+ atom.
DOI: 10.17188/1733701
title: Materials Data on InSb by Materials Project

description: InSb is High Pressure Cadmuum Telluride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. In3+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both In–Sb bond lengths are 3.11 Å. Sb3- is bonded to two equivalent In3+ and four equivalent Sb3- atoms to form a mixture of edge and corner-sharing SbIn2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 3.08 Å.
DOI: 10.17188/1733702
title: Materials Data on K2AlInI6 by Materials Project

description: K2InAlI6 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 I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent InI6 octahedra, and faces with four equivalent AlI6 octahedra. All K–I bond lengths are 4.28 Å. In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent AlI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.25 Å. Al3+ is bonded to six equivalent I1- atoms to form AlI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–I bond lengths are 2.79 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one In1+, and one Al3+ atom.
DOI: 10.17188/1733704
title: Materials Data on S by Materials Project

description: S is Cubic alpha N2-like structured and crystallizes in the monoclinic P2/m space group. The structure is zero-dimensional and consists of two hydrogen disulfide molecules. S is bonded in a single-bond geometry to one S atom. The S–S bond length is 1.90 Å.
DOI: 10.17188/1733705
title: Materials Data on FePO4 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: 10.17188/1733706
title: Materials Data on LiAl2Co by Materials Project

description: LiCoAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCoAl2 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Al atoms. Both Li–Al bond lengths are 2.85 Å. Co is bonded in a linear geometry to two equivalent Al atoms. Both Co–Al bond lengths are 2.35 Å. Al is bonded in a linear geometry to one Li and one Co atom.
DOI: 10.17188/1733707
title: Materials Data on Eu(MgGa)2 by Materials Project

description: Eu(MgGa)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Ga atoms to form MgGa4 tetrahedra that share corners with eight equivalent EuGa8 hexagonal bipyramids, corners with four equivalent MgGa4 tetrahedra, edges with four equivalent EuGa8 hexagonal bipyramids, and edges with four equivalent MgGa4 tetrahedra. All Mg–Ga bond lengths are 2.81 Å. Eu is bonded to eight equivalent Ga atoms to form distorted EuGa8 hexagonal bipyramids that share corners with sixteen equivalent MgGa4 tetrahedra, edges with four equivalent EuGa8 hexagonal bipyramids, edges with eight equivalent MgGa4 tetrahedra, and faces with four equivalent EuGa8 hexagonal bipyramids. All Eu–Ga bond lengths are 3.42 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Eu, and one Ga atom. The Ga–Ga bond length is 2.50 Å.
DOI: 10.17188/1733708
title: Materials Data on Be3Fe4Si3TeO12 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: 10.17188/1733709
title: Materials Data on Cu3NiF6 by Materials Project

description: NiCu2F4CuF2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one copper(ii) fluoride molecule and one NiCu2F4 sheet oriented in the (0, 0, 1) direction. In the NiCu2F4 sheet, Ni2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Ni–F bond length. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cu–F bond lengths are 1.84 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cu–F bond lengths are 1.83 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Ni2+ and one Cu+1.33+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Ni2+ and one Cu+1.33+ atom.
DOI: 10.17188/1733710
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Anatase-like structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form distorted corner-sharing CrN4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.79 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form distorted corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.82 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1733711
title: Materials Data on Ce(ZnGa)2 by Materials Project

description: Ce(ZnGa)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Ga atoms. All Ce–Zn bond lengths are 3.26 Å. All Ce–Ga bond lengths are 3.39 Å. Zn is bonded in a 9-coordinate geometry to four equivalent Ce, one Zn, and four equivalent Ga atoms. The Zn–Zn bond length is 2.40 Å. All Zn–Ga bond lengths are 2.57 Å. Ga is bonded to four equivalent Ce and four equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing GaCe4Zn4 tetrahedra.
DOI: 10.17188/1733712
title: Materials Data on RbNa2Bi by Materials Project

description: RbNa2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RbNa2Bi ribbons oriented in the (1, 0, 0) direction. Rb is bonded in a linear geometry to two equivalent Na atoms. Both Rb–Na bond lengths are 3.82 Å. Na is bonded in a linear geometry to one Rb and one Bi atom. The Na–Bi bond length is 3.10 Å. Bi is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1733713
title: Materials Data on Ba3Ta4TiO15 by Materials Project

description: Ba3TiTa4O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.82 Å) Ba–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five equivalent TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–40°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1733714
title: Materials Data on Ca3(VN2)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: 10.17188/1733715
title: Materials Data on Tb5Pb4 by Materials Project

description: Tb5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing TbPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Tb–Pb bond distances ranging from 3.13–3.31 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Tb–Pb bond distances ranging from 3.18–3.91 Å. In the third Tb site, Tb is bonded to six Pb atoms to form a mixture of corner and face-sharing TbPb6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Tb–Pb bond distances ranging from 3.15–3.29 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Tb atoms. In the second Pb site, Pb is bonded in a 7-coordinate geometry to eight Tb atoms. In the third Pb site, Pb is bonded in a 8-coordinate geometry to eight Tb atoms.
DOI: 10.17188/1733716
title: Materials Data on Dy5(Si5Ir2)2 by Materials Project

description: Dy5(Ir2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to twelve Si+3.20- atoms to form distorted DySi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent DySi8 hexagonal bipyramids, faces with two equivalent DySi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.92 Å) and four longer (3.27 Å) Dy–Si bond lengths. In the second Dy3+ site, Dy3+ is bonded to eight Si+3.20- atoms to form distorted DySi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent DySi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Dy–Si bond distances ranging from 2.91–3.03 Å. In the third Dy3+ site, Dy3+ is bonded in a distorted q4 geometry to ten Si+3.20- atoms. There are eight shorter (3.20 Å) and two longer (3.24 Å) Dy–Si bond lengths. Ir+4.25+ is bonded to five Si+3.20- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent DySi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent DySi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.39–2.50 Å. There are three inequivalent Si+3.20- sites. In the first Si+3.20- site, Si+3.20- is bonded in a 9-coordinate geometry to six Dy3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.34 Å. In the second Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to five Dy3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.43 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Dy3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.80 Å.
DOI: 10.17188/1733717
title: Materials Data on CaMg2 by Materials Project

description: Mg2Ca crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Ca and eight Mg atoms. There are two shorter (3.55 Å) and two longer (3.73 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.31–3.63 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Ca and nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.57 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Mg atoms.
DOI: 10.17188/1733718
title: Materials Data on UAgF6 by Materials Project

description: UAgF6 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. U5+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.09 Å) and two longer (2.10 Å) U–F bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.45 Å) and four longer (2.88 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Ag1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one U5+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1733721
title: Materials Data on Cd3H36C10N5Cl11 by Materials Project

description: Cd3C4N2H16Cl11((CH3)2NH2)2CNHCH3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four aziridinium molecules, eight dimethylazanium molecules, and four Cd3C4N2H16Cl11 clusters. In each Cd3C4N2H16Cl11 cluster, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form face-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.78 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form face-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.81 Å. There are two inequivalent C+1.60- sites. In the first C+1.60- site, C+1.60- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C+1.60- site, C+1.60- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a distorted tetrahedral geometry to two C+1.60- and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.12 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Cd2+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom.
DOI: 10.17188/1733722
title: Materials Data on Sb2MoO6 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