cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728824
title: Materials Data on CaMgO3 by Materials Project

description: CaMgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Ca–O bond lengths are 2.79 Å. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 1.97 Å. O is bonded in a distorted linear geometry to four equivalent Ca and two equivalent Mg atoms.
DOI: 10.17188/1728825
title: Materials Data on Li4Mn3CrCo2(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: 10.17188/1728826
title: Materials Data on LiMg3 by Materials Project

description: Mg3Li is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Mg atoms to form LiMg12 cuboctahedra that share corners with twelve equivalent LiMg12 cuboctahedra, edges with twenty-four equivalent MgLi4Mg8 cuboctahedra, faces with six equivalent LiMg12 cuboctahedra, and faces with twelve equivalent MgLi4Mg8 cuboctahedra. All Li–Mg bond lengths are 3.13 Å. Mg is bonded to four equivalent Li and eight equivalent Mg atoms to form MgLi4Mg8 cuboctahedra that share corners with twelve equivalent MgLi4Mg8 cuboctahedra, edges with eight equivalent LiMg12 cuboctahedra, edges with sixteen equivalent MgLi4Mg8 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with fourteen equivalent MgLi4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.13 Å.
DOI: 10.17188/1728827
title: Materials Data on KTbP2H4O9 by Materials Project

description: KTbP2H4O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.93 Å) and one longer (2.94 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.73–3.08 Å. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.27–2.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TbO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TbO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.66 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tb3+, and one P5+ atom.
DOI: 10.17188/1728829
title: Materials Data on AlHO2 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: 10.17188/1728830
title: Materials Data on Ca(IO6)2 by Materials Project

description: Ca(O6I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share edges with two equivalent IO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.43–2.59 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in an L-shaped geometry to one Ca and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a water-like geometry to one Ca and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent I atoms. There are one shorter (1.96 Å) and one longer (2.07 Å) O–I bond lengths. I is bonded to five O atoms to form IO5 trigonal bipyramids that share corners with two equivalent IO5 trigonal bipyramids and an edgeedge with one CaO6 pentagonal pyramid.
DOI: 10.17188/1728831
title: Materials Data on Sc4FeCl5 by Materials Project

description: Sc4FeCl5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to three equivalent Fe and three Cl atoms to form a mixture of distorted corner and edge-sharing ScFe3Cl3 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.57 Å) and one longer (2.59 Å) Sc–Fe bond lengths. There are one shorter (2.69 Å) and two longer (2.82 Å) Sc–Cl bond lengths. In the second Sc site, Sc is bonded in a 6-coordinate geometry to one Fe and five Cl atoms. The Sc–Fe bond length is 2.44 Å. There are a spread of Sc–Cl bond distances ranging from 2.59–2.99 Å. In the third Sc site, Sc is bonded to one Fe and five Cl atoms to form a mixture of distorted corner and edge-sharing ScFeCl5 octahedra. The corner-sharing octahedral tilt angles are 16°. The Sc–Fe bond length is 2.47 Å. There are a spread of Sc–Cl bond distances ranging from 2.60–2.89 Å. Fe is bonded to six Sc atoms to form distorted edge-sharing FeSc6 octahedra. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to four Sc atoms. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to four Sc atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms.
DOI: 10.17188/1728832
title: Materials Data on Ti3Fe2Sn(PO4)6 by Materials Project

description: Ti3Fe2Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.95 Å) and three longer (2.09 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.07 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.08 Å) Ti–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one SnO6 octahedra. There are three shorter (2.17 Å) and three longer (2.27 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.24 Å) Fe–O bond lengths. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (2.01 Å) and three longer (2.10 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1728833
title: Materials Data on Cr3Fe3GeAs2 by Materials Project

description: Cr3Fe3GeAs2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cr is bonded in a 5-coordinate geometry to six equivalent Fe, one Ge, and four equivalent As atoms. There are two shorter (2.75 Å) and four longer (2.90 Å) Cr–Fe bond lengths. The Cr–Ge bond length is 2.53 Å. All Cr–As bond lengths are 2.61 Å. Fe is bonded in a 4-coordinate geometry to six equivalent Cr, two equivalent Fe, two equivalent Ge, and two equivalent As atoms. Both Fe–Fe bond lengths are 2.55 Å. Both Fe–Ge bond lengths are 2.39 Å. Both Fe–As bond lengths are 2.32 Å. Ge is bonded in a distorted q6 geometry to three equivalent Cr and six equivalent Fe atoms. As is bonded in a 9-coordinate geometry to six equivalent Cr and three equivalent Fe atoms.
DOI: 10.17188/1728834
title: Materials Data on La(Sb3Ru)4 by Materials Project

description: LaRu4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent Sb1- atoms to form LaSb12 cuboctahedra that share faces with eight equivalent RuSb6 octahedra. All La–Sb bond lengths are 3.52 Å. Ru+2.25+ is bonded to six equivalent Sb1- atoms to form RuSb6 octahedra that share corners with six equivalent RuSb6 octahedra and faces with two equivalent LaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. All Ru–Sb bond lengths are 2.64 Å. Sb1- is bonded in a 2-coordinate geometry to one La3+, two equivalent Ru+2.25+, and two equivalent Sb1- atoms. There are one shorter (2.98 Å) and one longer (3.01 Å) Sb–Sb bond lengths.
DOI: 10.17188/1728835
title: Materials Data on MnSbO4 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: 10.17188/1728836
title: Materials Data on La2Mg by Materials Project

description: La2Mg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten La atoms. There are a spread of Mg–La bond distances ranging from 3.55–3.59 Å. There are two inequivalent La sites. In the first La site, La is bonded to six equivalent Mg and six La atoms to form LaLa6Mg6 cuboctahedra that share corners with twelve LaLa6Mg6 cuboctahedra, edges with eleven equivalent LaLa8Mg4 cuboctahedra, and faces with fourteen LaLa6Mg6 cuboctahedra. There are a spread of La–La bond distances ranging from 3.54–3.65 Å. In the second La site, La is bonded to four equivalent Mg and eight La atoms to form LaLa8Mg4 cuboctahedra that share corners with twelve LaLa8Mg4 cuboctahedra, edges with fifteen LaLa6Mg6 cuboctahedra, and faces with twelve LaLa8Mg4 cuboctahedra. There are four shorter (3.53 Å) and two longer (3.65 Å) La–La bond lengths.
DOI: 10.17188/1728838
title: Materials Data on La2Sn5 by Materials Project

description: La2Sn5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.30–3.60 Å. In the second La site, La is bonded to twelve Sn atoms to form a mixture of face and corner-sharing LaSn12 cuboctahedra. There are a spread of La–Sn bond distances ranging from 3.34–3.45 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.12 Å. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four La and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.34 Å. In the third Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four La and six Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent La and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the sixth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent La atoms.
DOI: 10.6073/pasta/eb6114243a14a1b85d9765b1fb475482
title: Jornada Basin LTER: Wireless meteorological station at NPP M-RABB site: 30-minute soil volumetric water content data: 2013 - ongoing

description: 30-minute Soil Moisture data at NPP M-RABB met station. Collection of soil volumetric water content data at Jornada LTER NPP sites, New Mexico, supports the environmental monitoring objectives of the Jornada LTER monitoring program that look at plant-soil water dynamics. Volumetric water content, bulk electrical conductivity, soil temperature, and bulk dielectric permittivity are measured every 30 minutes at an automated meteorological station installed at Jornada LTER NPP M-RABB site. Measurements are made every 30 minutes at 10 cm, 20 cm, and 30 cm soil depths. This is an ONGOING dataset.
DOI: 10.17188/1728839
title: Materials Data on Yb(GaS2)2 by Materials Project

description: Yb(GaS2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.97 Å) and four longer (3.03 Å) Yb–S bond lengths. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to two equivalent Yb2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SYb2Ga2 trigonal pyramids.
DOI: 10.17188/1728840
title: Materials Data on BaCd3Ga by Materials Project

description: BaCd3Ga crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Cd and four equivalent Ga atoms. There are a spread of Ba–Cd bond distances ranging from 3.69–3.90 Å. All Ba–Ga bond lengths are 3.73 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Cd, and two equivalent Ga atoms. Both Cd–Cd bond lengths are 2.97 Å. Both Cd–Ga bond lengths are 2.82 Å. In the second Cd site, Cd is bonded in a 1-coordinate geometry to four equivalent Ba, four equivalent Cd, and one Ga atom. The Cd–Ga bond length is 2.71 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Ba and five Cd atoms.
DOI: 10.17188/1728841
title: Materials Data on Pr3Cr10N11 by Materials Project

description: Pr3Cr10N11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.55–2.77 Å. There are two inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CrN4 trigonal pyramids. There is two shorter (1.92 Å) and two longer (1.96 Å) Cr–N bond length. In the second Cr+2.40+ site, Cr+2.40+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CrN4 tetrahedra. There is three shorter (1.86 Å) and one longer (2.13 Å) Cr–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted square co-planar geometry to two equivalent Pr3+ and four Cr+2.40+ atoms. In the second N3- site, N3- is bonded to three equivalent Pr3+ and three equivalent Cr+2.40+ atoms to form distorted NPr3Cr3 octahedra that share corners with six equivalent NPr3Cr3 octahedra, edges with three equivalent NPr3Cr3 octahedra, and a faceface with one NPr6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. In the third N3- site, N3- is bonded to six equivalent Pr3+ atoms to form face-sharing NPr6 octahedra. In the fourth N3- site, N3- is bonded in a body-centered cubic geometry to eight equivalent Cr+2.40+ atoms.
DOI: 10.17188/1728842
title: Materials Data on CsNp3 by Materials Project

description: CsNp3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Np atoms to form CsNp12 cuboctahedra that share corners with twelve equivalent CsNp12 cuboctahedra, edges with twenty-four equivalent NpCs4Np8 cuboctahedra, faces with six equivalent CsNp12 cuboctahedra, and faces with twelve equivalent NpCs4Np8 cuboctahedra. All Cs–Np bond lengths are 3.30 Å. Np is bonded to four equivalent Cs and eight equivalent Np atoms to form distorted NpCs4Np8 cuboctahedra that share corners with twelve equivalent NpCs4Np8 cuboctahedra, edges with eight equivalent CsNp12 cuboctahedra, edges with sixteen equivalent NpCs4Np8 cuboctahedra, faces with four equivalent CsNp12 cuboctahedra, and faces with fourteen equivalent NpCs4Np8 cuboctahedra. All Np–Np bond lengths are 3.30 Å.
DOI: 10.17188/1728843
title: Materials Data on Y3Ni7B2 by Materials Project

description: Y3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to one Y and twelve Ni atoms. The Y–Y bond length is 3.12 Å. There are a spread of Y–Ni bond distances ranging from 2.96–3.06 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to one Y and twelve Ni atoms. The Y–Y bond length is 3.12 Å. There are a spread of Y–Ni bond distances ranging from 2.96–3.06 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to one Y and twelve Ni atoms. The Y–Y bond length is 3.12 Å. There are a spread of Y–Ni bond distances ranging from 2.96–3.06 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to two Y, twelve equivalent Ni, and six B atoms. All Y–Ni bond lengths are 2.91 Å. All Y–B bond lengths are 2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Y, one Ni, and two B atoms. The Ni–Ni bond length is 2.59 Å. There are one shorter (2.03 Å) and one longer (2.05 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Y and six equivalent Ni atoms to form edge-sharing NiY6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ni atoms.
DOI: 10.17188/1728844
title: Materials Data on NaVPO4F 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: 10.17188/1728845
title: Materials Data on TaCr3(AgS4)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: 10.17188/1728846
title: Materials Data on Li3Co(CuO2)4 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: 10.17188/1728847
title: Materials Data on Cd5P3O13 by Materials Project

description: Cd5P3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.35 Å) and three longer (2.43 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.37 Å) and three longer (2.45 Å) Cd–O bond lengths. In the third Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.49 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cd and one P atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Cd atoms. In the third O site, O is bonded in a 1-coordinate geometry to two Cd and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Cd and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Cd and one P atom.