cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707691
title: Materials Data on Cs2Sb2Pd by Materials Project

description: Cs2PdSb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Sb2- atoms. There are two shorter (3.86 Å) and four longer (4.28 Å) Cs–Sb bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent Pd2+ and six equivalent Sb2- atoms. Both Cs–Pd bond lengths are 3.56 Å. There are two shorter (3.97 Å) and four longer (4.04 Å) Cs–Sb bond lengths. Pd2+ is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Sb2- atoms. All Pd–Sb bond lengths are 2.70 Å. Sb2- is bonded in a 9-coordinate geometry to six Cs1+, two equivalent Pd2+, and one Sb2- atom. The Sb–Sb bond length is 2.80 Å.
DOI: 10.17188/1707692
title: Materials Data on RbV(PO4)2 by Materials Project

description: RbV(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.16 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.96 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.95 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–43°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V5+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one V5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one V5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one V5+, and one P5+ atom.
DOI: 10.17188/1707693
title: Materials Data on HoWO5 by Materials Project

description: HoWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.45 Å. W is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.80–2.19 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ho and one W atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ho and one W atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ho and one W atom. In the fourth O site, O is bonded in a linear geometry to one Ho and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ho and one W atom.
DOI: 10.17188/1707694
title: Materials Data on CuAgF3 by Materials Project

description: AgCuF3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.46–2.90 Å. In the second Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ag–F bond distances ranging from 2.47–3.04 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Cu–F bond distances ranging from 1.96–2.15 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Cu–F bond distances ranging from 1.95–2.15 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Cu–F bond distances ranging from 1.95–2.17 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Cu–F bond distances ranging from 1.95–2.15 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Ag1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Ag1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Ag1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Ag1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Ag1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Ag1+ and two Cu2+ atoms.
DOI: 10.17188/1707695
title: Materials Data on TbAlCu by Materials Project

description: TbCuAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Al atoms. There are two shorter (3.12 Å) and four longer (3.19 Å) Tb–Cu bond lengths. There are two shorter (3.13 Å) and four longer (3.19 Å) Tb–Al bond lengths. Cu is bonded to six equivalent Tb, two equivalent Cu, and four equivalent Al atoms to form CuTb6Al4Cu2 cuboctahedra that share corners with eight equivalent AlTb6Al2Cu4 cuboctahedra, corners with ten equivalent CuTb6Al4Cu2 cuboctahedra, edges with six equivalent CuTb6Al4Cu2 cuboctahedra, faces with six equivalent CuTb6Al4Cu2 cuboctahedra, and faces with twelve equivalent AlTb6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.73 Å. All Cu–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Tb, four equivalent Cu, and two equivalent Al atoms to form AlTb6Al2Cu4 cuboctahedra that share corners with eight equivalent CuTb6Al4Cu2 cuboctahedra, corners with ten equivalent AlTb6Al2Cu4 cuboctahedra, edges with six equivalent AlTb6Al2Cu4 cuboctahedra, faces with six equivalent AlTb6Al2Cu4 cuboctahedra, and faces with twelve equivalent CuTb6Al4Cu2 cuboctahedra. Both Al–Al bond lengths are 2.72 Å.
DOI: 10.17188/1707697
title: Materials Data on CsVSO6 by Materials Project

description: CsVSO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.60 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–1.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one S6+ atom.
DOI: 10.17188/1707698
title: Materials Data on BaSr4(FeO3)5 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: 10.17188/1707703
title: Materials Data on CeRhO3 by Materials Project

description: CeRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.74 Å. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are two shorter (2.09 Å) and four longer (2.15 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two equivalent Rh3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ce3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OCe2Rh2 trigonal pyramids.
DOI: 10.17188/1707704
title: Materials Data on PrNiSb2 by Materials Project

description: PrNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.32 Å) and four longer (3.36 Å) Pr–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.13 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1707705
title: Materials Data on USn2 by Materials Project

description: USn2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of U–Sn bond distances ranging from 3.18–3.42 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to six equivalent U and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.09 Å. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent U atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent U atoms.
DOI: 10.17188/1707706
title: Materials Data on TbH3 by Materials Project

description: TbH3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Tb–H bond distances ranging from 2.14–2.38 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Tb3+ atoms. In the second H1- site, H1- is bonded to four equivalent Tb3+ atoms to form a mixture of edge, face, and corner-sharing HTb4 tetrahedra.
DOI: 10.17188/1707707
title: Materials Data on CaLaGa3O7 by Materials Project

description: CaLaGa3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.99 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.90 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. All Ga–O bond lengths are 1.85 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one La3+, and two Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four OCaLa2Ga tetrahedra and edges with two equivalent OCa2LaGa tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded to one Ca2+, two equivalent La3+, and one Ga3+ atom to form distorted OCaLa2Ga tetrahedra that share corners with six OCa2Ga2 tetrahedra and edges with two OLa2Ga2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ca2+, one La3+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCa2LaGa tetrahedra.
DOI: 10.17188/1707708
title: Materials Data on CoH12(ClO3)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: 10.17188/1707709
title: Materials Data on TbAgAs2 by Materials Project

description: TbAgAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (2.96 Å) and four longer (3.11 Å) Tb–As bond lengths. Ag1+ is bonded in a 8-coordinate geometry to four equivalent Ag1+ and four equivalent As2- atoms. All Ag–Ag bond lengths are 2.82 Å. All Ag–As bond lengths are 2.80 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent As2- atoms. All As–As bond lengths are 2.82 Å. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1707710
title: Materials Data on KBa2IO6 by Materials Project

description: KBa2O6I is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded to six equivalent O atoms to form KO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–O bond lengths are 2.47 Å. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent KO6 octahedra, and faces with four equivalent IO6 octahedra. All Ba–O bond lengths are 3.11 Å. O is bonded in a distorted linear geometry to one K, four equivalent Ba, and one I atom. The O–I bond length is 1.90 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent KO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1707711
title: Materials Data on UAlNi by Materials Project

description: UNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Ni atoms. There are one shorter (2.83 Å) and four longer (2.84 Å) U–Ni bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Ni atoms. There are one shorter (2.82 Å) and four longer (2.84 Å) U–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six U and three Al atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three U and six Al atoms. There are four shorter (2.57 Å) and two longer (2.58 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Ni atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to four Ni atoms.
DOI: 10.17188/1707712
title: Materials Data on KFeO2 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: 10.17188/1707713
title: Materials Data on Ba2NaSr2(SbO4)3 by Materials Project

description: NaBa2Sr2(SbO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SbO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.25 Å) and two longer (2.26 Å) Na–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.01 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–3.06 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SbO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is two shorter (1.91 Å) and four longer (2.08 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SbO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Sb–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+, two equivalent Sr2+, and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted octahedral geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent Ba2+, two equivalent Sr2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent Ba2+, two equivalent Sr2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Sb5+ atoms.
DOI: 10.17188/1707714
title: Materials Data on NpH16C3N4O11 by Materials Project

description: NpC3O11(NH4)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and four NpC3O11 clusters. In each NpC3O11 cluster, Np6+ is bonded in a distorted linear geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 1.82–2.47 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1707715
title: Materials Data on CdPHO3 by Materials Project

description: CdPHO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with six equivalent PHO3 tetrahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Cd–O bond distances ranging from 2.28–2.40 Å. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 36–66°. The P–H bond length is 1.41 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom.