cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754394
title: Materials Data on PrH18(BrO6)3 by Materials Project

description: Pr(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 Pr(H2O)9 clusters. In each Pr(H2O)9 cluster, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.51–2.55 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 Pr3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two equivalent H1+ atoms.
DOI: 10.17188/1754395
title: Materials Data on CrBiN2 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: 10.17188/1754396
title: Materials Data on Rb2LiTaCl6 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: 10.17188/1754397
title: Materials Data on ScVTc2 by Materials Project

description: ScVTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScVTc2 ribbons oriented in the (1, 0, 0) direction. Sc3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Sc–Tc bond lengths are 2.48 Å. V3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both V–Tc bond lengths are 2.15 Å. Tc3- is bonded in a linear geometry to one Sc3+ and one V3+ atom.
DOI: 10.17188/1754398
title: Materials Data on InSn3 by Materials Project

description: InSn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. In is bonded to twelve equivalent Sn atoms to form InSn12 cuboctahedra that share corners with six equivalent InSn12 cuboctahedra, corners with twelve equivalent SnIn4Sn8 cuboctahedra, edges with eighteen equivalent SnIn4Sn8 cuboctahedra, faces with eight equivalent InSn12 cuboctahedra, and faces with twelve equivalent SnIn4Sn8 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.41 Å) In–Sn bond lengths. Sn is bonded to four equivalent In and eight equivalent Sn atoms to form distorted SnIn4Sn8 cuboctahedra that share corners with four equivalent InSn12 cuboctahedra, corners with fourteen equivalent SnIn4Sn8 cuboctahedra, edges with six equivalent InSn12 cuboctahedra, edges with twelve equivalent SnIn4Sn8 cuboctahedra, faces with four equivalent InSn12 cuboctahedra, and faces with sixteen equivalent SnIn4Sn8 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.36–3.41 Å.
DOI: 10.17188/1754399
title: Materials Data on Nb3AlCo8 by Materials Project

description: Nb3Co8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.90 Å) and three longer (2.95 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.75–2.82 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Co, and one Al atom. There are a spread of Nb–Co bond distances ranging from 2.74–2.85 Å. The Nb–Al bond length is 2.85 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Co, and three equivalent Al atoms. There are a spread of Nb–Co bond distances ranging from 2.74–2.81 Å. All Nb–Al bond lengths are 2.88 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Nb, six Co, and two equivalent Al atoms to form a mixture of corner, edge, and face-sharing CoNb4Al2Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.39 Å. Both Co–Al bond lengths are 2.79 Å. In the second Co site, Co is bonded to five Nb, six Co, and one Al atom to form a mixture of corner, edge, and face-sharing CoNb5AlCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.40 Å. The Co–Al bond length is 2.76 Å. In the third Co site, Co is bonded to three equivalent Nb, six Co, and three equivalent Al atoms to form CoNb3Al3Co6 cuboctahedra that share corners with eighteen CoNb4Al2Co6 cuboctahedra, edges with six equivalent CoNb3Al3Co6 cuboctahedra, and faces with eighteen CoNb4Al2Co6 cuboctahedra. All Co–Al bond lengths are 2.77 Å. In the fourth Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with eighteen CoNb4Al2Co6 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with eighteen CoNb4Al2Co6 cuboctahedra. Al is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms.
DOI: 10.17188/1754400
title: Materials Data on Li2SiF6 by Materials Project

description: Li2SiF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent SiF6 octahedra, corners with six equivalent LiF6 octahedra, and edges with two equivalent SiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Li–F bond distances ranging from 1.99–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent SiF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one SiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Li–F bond distances ranging from 2.02–2.19 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Si–F bond lengths are 1.71 Å. In the second Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There is three shorter (1.71 Å) and three longer (1.72 Å) Si–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Si4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Si4+ atom.
DOI: 10.17188/1754401
title: Materials Data on FeCoSe2 by Materials Project

description: CoFeSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent CoSe6 octahedra, edges with six equivalent FeSe6 octahedra, and faces with two equivalent CoSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Fe–Se bond lengths are 2.44 Å. Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent FeSe6 octahedra, edges with six equivalent CoSe6 octahedra, and faces with two equivalent FeSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Co–Se bond lengths are 2.45 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Fe2+ and three equivalent Co2+ atoms.
DOI: 10.17188/1754402
title: Materials Data on Tm2Fe17H3 by Materials Project

description: Tm2Fe17H3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.93 Å) and six longer (3.20 Å) Tm–Fe bond lengths. All Tm–H bond lengths are 2.48 Å. In the second Tm site, Tm is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.93 Å) and six longer (3.20 Å) Tm–Fe bond lengths. All Tm–H bond lengths are 2.48 Å. In the third Tm site, Tm is bonded in a trigonal planar geometry to three equivalent H atoms. All Tm–H bond lengths are 2.42 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Tm and ten Fe atoms to form FeTm2Fe10 cuboctahedra that share corners with four equivalent FeTm2Fe10 cuboctahedra, corners with two equivalent HTm2Fe4 octahedra, faces with six equivalent FeTm2Fe10 cuboctahedra, and faces with four equivalent HTm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.79 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. There are one shorter (2.40 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–H bond length is 1.92 Å. H is bonded to two Tm and four Fe atoms to form HTm2Fe4 octahedra that share corners with two equivalent FeTm2Fe10 cuboctahedra, corners with four equivalent HTm2Fe4 octahedra, and faces with four equivalent FeTm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.5517/ccdc.csd.cc24wy11
title: CCDC 1993053: Experimental Crystal Structure Determination

description: Related Article: Shenyu Liu, Jorge Ivan Amaro-Estrada, Marc Baltrun, Iskander Douair, Roland Schoch, Laurent Maron, Stephan Hohloch|2021|Organometallics|40|107|doi:10.1021/acs.organomet.0c00352
DOI: 10.17188/1754406
title: Materials Data on TiTlPS5 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: 10.5517/ccdc.csd.cc24wy22
title: CCDC 1993054: Experimental Crystal Structure Determination

description: Related Article: Shenyu Liu, Jorge Ivan Amaro-Estrada, Marc Baltrun, Iskander Douair, Roland Schoch, Laurent Maron, Stephan Hohloch|2021|Organometallics|40|107|doi:10.1021/acs.organomet.0c00352
DOI: 10.17188/1754407
title: Materials Data on Hf2CoCu by Materials Project

description: Hf2CoCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2CoCu ribbons oriented in the (0, 1, 0) direction. Hf is bonded in a linear geometry to one Co and one Cu atom. The Hf–Co bond length is 2.15 Å. The Hf–Cu bond length is 2.67 Å. Co is bonded in a linear geometry to two equivalent Hf atoms. Cu is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1754408
title: Materials Data on LiMn2O3F 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: 10.17188/1754409
title: Materials Data on BaMn3O6 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: 10.17188/1754410
title: Materials Data on KPt3 by Materials Project

description: KPt3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to twelve equivalent Pt atoms to form a mixture of distorted face and corner-sharing KPt12 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.28 Å) K–Pt bond lengths. Pt is bonded in a 4-coordinate geometry to four equivalent K and six equivalent Pt atoms. There are two shorter (2.72 Å) and four longer (2.78 Å) Pt–Pt bond lengths.
DOI: 10.17188/1754411
title: Materials Data on N2 by Materials Project

description: N2 is Tungsten structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of two N2 clusters. there are two inequivalent N sites. In the first N site, N is bonded in a water-like geometry to two equivalent N atoms. Both N–N bond lengths are 1.41 Å. In the second N site, N is bonded in a trigonal non-coplanar geometry to three equivalent N atoms.
DOI: 10.17188/1754413
title: Materials Data on BaCu(SiO3)2 by Materials Project

description: BaCuSi2O6 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.33 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom.
DOI: 10.17188/1754415
title: Materials Data on GaGe by Materials Project

description: GaGe is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ga is bonded to four equivalent Ge atoms to form corner-sharing GaGe4 tetrahedra. All Ga–Ge bond lengths are 2.51 Å. Ge is bonded to four equivalent Ga atoms to form corner-sharing GeGa4 tetrahedra.
DOI: 10.17188/1754416
title: Materials Data on LiFe2(CoO4)2 by Materials Project

description: LiFe2(CoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. There is four shorter (1.89 Å) and two longer (1.92 Å) Co–O bond length. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, and two Co atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom.
DOI: 10.17188/1754417
title: Materials Data on Pr(Sn2Rh)2 by Materials Project

description: Pr(RhSn2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to seven Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.20–3.39 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.72–2.90 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.85 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Pr and four Rh atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Pr and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Pr and three equivalent Rh atoms. In the fourth Sn site, Sn is bonded to four Rh atoms to form a mixture of distorted corner and edge-sharing SnRh4 tetrahedra.
DOI: 10.17188/1754418
title: Materials Data on NaV4(CuO4)3 by Materials Project

description: NaV4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. All Na–O bond lengths are 2.61 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. All V–O bond lengths are 1.94 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent V5+, and one Cu1+ atom.
DOI: 10.17188/1754419
title: Materials Data on Rb2TlAsCl6 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: 10.17188/1754420
title: Materials Data on CoO2 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: 10.5517/ccdc.csd.cc2608gz
title: CCDC 2026050: Experimental Crystal Structure Determination

description: Related Article: Yoko Sakata, Masahiro Okada, Shigehisa Akine|2020|Chem.-Eur.J.|27|2284|doi:10.1002/chem.202004487
DOI: 10.17188/1754421
title: Materials Data on Li2MgGa by Materials Project

description: Li2MgGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2MgGa ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Mg and one Ga atom. The Li–Mg bond length is 3.03 Å. The Li–Ga bond length is 2.74 Å. Mg is bonded in a linear geometry to two equivalent Li atoms. Ga is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1754423
title: Materials Data on NaCdP2NO10 by Materials Project

description: NaCdP2NO10 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.94 Å. Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.46 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.20 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one N and one O atom. The O–O bond length is 1.40 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the fourth O site, O is bonded in a water-like geometry to one Na and one Cd atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two P atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Cd and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Cd, and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one P atom.