cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1693009
title: Materials Data on Nd23Cd4Ni7 by Materials Project

description: Nd23Ni7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two Cd atoms. Both Nd–Ni bond lengths are 2.87 Å. There are one shorter (3.62 Å) and one longer (3.66 Å) Nd–Cd bond lengths. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Ni atoms. There are two shorter (2.93 Å) and one longer (3.00 Å) Nd–Ni bond lengths. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Ni and two equivalent Cd atoms. There are one shorter (2.86 Å) and one longer (2.88 Å) Nd–Ni bond lengths. Both Nd–Cd bond lengths are 3.62 Å. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are two shorter (2.88 Å) and one longer (2.89 Å) Nd–Ni bond lengths. There are two shorter (3.54 Å) and one longer (3.58 Å) Nd–Cd bond lengths. In the fifth Nd site, Nd is bonded in a 1-coordinate geometry to two equivalent Ni and one Cd atom. Both Nd–Ni bond lengths are 3.62 Å. The Nd–Cd bond length is 3.38 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ni atoms. All Nd–Ni bond lengths are 2.90 Å. In the seventh Nd site, Nd is bonded in a 2-coordinate geometry to four Ni and one Cd atom. There are two shorter (2.81 Å) and two longer (3.60 Å) Nd–Ni bond lengths. The Nd–Cd bond length is 3.40 Å. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two Ni and two equivalent Cd atoms. There are one shorter (3.46 Å) and one longer (3.61 Å) Nd–Ni bond lengths. Both Nd–Cd bond lengths are 3.39 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Nd–Ni bond lengths are 2.86 Å. All Nd–Cd bond lengths are 3.58 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form face-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å. In the second Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted corner and face-sharing CdNd9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.18 Å.
DOI: 10.17188/1693010
title: Materials Data on LiCo2P5O16 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: 10.17188/1693011
title: Materials Data on Sm2Fe17B3 by Materials Project

description: Sm2Fe17B3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to four Fe and three equivalent B atoms. There are one shorter (3.10 Å) and three longer (3.36 Å) Sm–Fe bond lengths. All Sm–B bond lengths are 2.54 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent BSm2Fe4 octahedra, faces with four equivalent FeSm2Fe10 cuboctahedra, and faces with four equivalent BSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.69 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one B atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–B bond length is 1.94 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one B atom. The Fe–Fe bond length is 2.67 Å. The Fe–B bond length is 1.97 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. B is bonded to two equivalent Sm and four Fe atoms to form BSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe10 cuboctahedra, corners with four equivalent BSm2Fe4 octahedra, and faces with four equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1693012
title: Materials Data on Er10In20Ni9 by Materials Project

description: Er10Ni9In20 is beta Plutonium-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four equivalent Ni and eight In atoms. All Er–Ni bond lengths are 3.03 Å. There are four shorter (3.25 Å) and four longer (3.28 Å) Er–In bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four equivalent Ni and eight In atoms. All Er–Ni bond lengths are 3.01 Å. There are four shorter (3.21 Å) and four longer (3.35 Å) Er–In bond lengths. In the third Er site, Er is bonded in a 2-coordinate geometry to three Ni and nine In atoms. There are two shorter (2.90 Å) and one longer (3.31 Å) Er–Ni bond lengths. There are a spread of Er–In bond distances ranging from 3.07–3.38 Å. In the fourth Er site, Er is bonded in a 12-coordinate geometry to four Ni and ten In atoms. There are a spread of Er–Ni bond distances ranging from 3.03–3.43 Å. There are a spread of Er–In bond distances ranging from 3.15–3.66 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five Er and five In atoms. There are a spread of Ni–In bond distances ranging from 2.72–2.81 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.63 Å) and four longer (2.91 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Er and six In atoms. There are a spread of Ni–In bond distances ranging from 2.67–2.95 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to five Er, three Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.16–3.29 Å. In the second In site, In is bonded in a 9-coordinate geometry to six Er and three Ni atoms. In the third In site, In is bonded in a 11-coordinate geometry to four Er, three Ni, and two equivalent In atoms. In the fourth In site, In is bonded in a 2-coordinate geometry to four Er, two Ni, and one In atom. In the fifth In site, In is bonded in a 6-coordinate geometry to four Er and two equivalent Ni atoms.
DOI: 10.17188/1693013
title: Materials Data on BaLa2(CoO3)3 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: 10.17188/1693015
title: Materials Data on Na4NiH38(W3O20)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: 10.17188/1693016
title: Materials Data on U3Bi4Rh3 by Materials Project

description: U3Rh3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Rh and eight equivalent Bi atoms. All U–Rh bond lengths are 3.00 Å. There are four shorter (3.34 Å) and four longer (3.45 Å) U–Bi bond lengths. Rh is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Bi atoms. All Rh–Bi bond lengths are 2.76 Å. Bi is bonded in a 3-coordinate geometry to six equivalent U and three equivalent Rh atoms.
DOI: 10.17188/1693017
title: Materials Data on BaO2 by Materials Project

description: BaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.92 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.92 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Ba atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Ba atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Ba atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Ba atoms.
DOI: 10.17188/1693018
title: Materials Data on Ca(IN3)2 by Materials Project

description: Ca(N3I)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent I1- atoms. All Ca–I bond lengths are 3.71 Å. N is bonded in a 4-coordinate geometry to four equivalent N and four equivalent I1- atoms. All N–N bond lengths are 1.71 Å. All N–I bond lengths are 3.17 Å. I1- is bonded in a 12-coordinate geometry to four equivalent Ca2+ and twelve equivalent N atoms.
DOI: 10.17188/1693019
title: Materials Data on VSiN2 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: 10.17188/1693020
title: Materials Data on Pr3Sn13Ir4 by Materials Project

description: Pr3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Pr–Ir bond lengths are 3.48 Å. All Pr–Sn bond lengths are 3.46 Å. Ir is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Pr, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.36 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1693021
title: Materials Data on NaCeAgTe4 by Materials Project

description: NaCeAgTe4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.29 Å) and four longer (3.63 Å) Na–Te bond lengths. Ce4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are eight shorter (3.29 Å) and one longer (3.32 Å) Ce–Te bond lengths. Ag3+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing AgTe4 tetrahedra. All Ag–Te bond lengths are 2.90 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ce4+, and four equivalent Te2- atoms. All Te–Te bond lengths are 3.15 Å. In the second Te2- site, Te2- is bonded to five equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing TeCe5 trigonal bipyramids. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Na1+ and four equivalent Ag3+ atoms.
DOI: 10.17188/1693022
title: Materials Data on Li3Cr2(PO4)3 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: 10.17188/1693023
title: Materials Data on K2SeS3O7 by Materials Project

description: K2S2O7SeS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules, four selenium molecules, and one K2S2O7 framework. In the K2S2O7 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.23 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form a mixture of distorted corner and edge-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.72–3.16 Å. There are two inequivalent S+2.67+ sites. In the first S+2.67+ site, S+2.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S+2.67+ site, S+2.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+2.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+2.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom.
DOI: 10.17188/1693024
title: Materials Data on TlCNO by Materials Project

description: TlCNO crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent O2- atoms. There are two shorter (3.04 Å) and two longer (3.10 Å) Tl–N bond lengths. There are two shorter (3.07 Å) and two longer (3.12 Å) Tl–O bond lengths. C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.23 Å. N3- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one C4+ atom. O2- is bonded in a single-bond geometry to four equivalent Tl1+ and one C4+ atom.
DOI: 10.17188/1693025
title: Materials Data on LiCu2BP2(HO5)2 by Materials Project

description: LiCu2BP2(HO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.35 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.67 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent PO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one B3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one B3+, and one H1+ atom.
DOI: 10.17188/1693026
title: Materials Data on Yb3Pd4 by Materials Project

description: Yb3Pd4 is delta Molybdenum Boride-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Yb–Pd bond distances ranging from 2.85–3.26 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Yb atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Yb atoms. In the third Pd site, Pd is bonded in a 7-coordinate geometry to seven equivalent Yb atoms.
DOI: 10.17188/1693027
title: Materials Data on B5Mo2 by Materials Project

description: Mo2B5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo+4.50+ is bonded in a 3-coordinate geometry to nine B+1.80- atoms. There are three shorter (2.27 Å) and six longer (2.39 Å) Mo–B bond lengths. There are two inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a 7-coordinate geometry to three equivalent Mo+4.50+ and four B+1.80- atoms. There is one shorter (1.82 Å) and three longer (2.01 Å) B–B bond length. In the second B+1.80- site, B+1.80- is bonded in a distorted q6 geometry to four equivalent Mo+4.50+ and six B+1.80- atoms. All B–B bond lengths are 1.95 Å.
DOI: 10.17188/1693028
title: Materials Data on CsP(HO2)2 by Materials Project

description: CsH2PO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.31 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom.
DOI: 10.17188/1693029
title: Materials Data on K3HoCl6 by Materials Project

description: K3HoCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent HoCl6 octahedra. All K–Cl bond lengths are 3.95 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent HoCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.96 Å. Ho3+ is bonded to six equivalent Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.62 Å. Cl1- is bonded in a linear geometry to five K1+ and one Ho3+ atom.
DOI: 10.17188/1693031
title: Materials Data on NbVO5 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: 10.17188/1693034
title: Materials Data on SmMgMoS4 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: 10.17188/1693035
title: Materials Data on Tb2HfAl9 by Materials Project

description: Tb2HfAl9 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Al atoms to form TbAl12 cuboctahedra that share corners with four equivalent HfAl12 cuboctahedra, corners with eight equivalent TbAl12 cuboctahedra, edges with twenty AlHf4Al8 cuboctahedra, a faceface with one HfAl12 cuboctahedra, faces with five equivalent TbAl12 cuboctahedra, and faces with eight AlTb2Hf2Al8 cuboctahedra. There are a spread of Tb–Al bond distances ranging from 2.98–3.02 Å. Hf is bonded to twelve Al atoms to form HfAl12 cuboctahedra that share corners with four equivalent HfAl12 cuboctahedra, corners with eight equivalent TbAl12 cuboctahedra, edges with sixteen equivalent AlTb2Hf2Al8 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with twelve AlHf4Al8 cuboctahedra. There are eight shorter (2.90 Å) and four longer (2.98 Å) Hf–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Hf and eight equivalent Al atoms to form AlHf4Al8 cuboctahedra that share corners with four equivalent AlHf4Al8 cuboctahedra, edges with eight equivalent TbAl12 cuboctahedra, edges with sixteen equivalent AlTb2Hf2Al8 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with twelve AlHf4Al8 cuboctahedra. All Al–Al bond lengths are 2.90 Å. In the second Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb and eight Al atoms. There are four shorter (2.99 Å) and four longer (3.05 Å) Al–Al bond lengths. In the third Al site, Al is bonded to two equivalent Tb, two equivalent Hf, and eight Al atoms to form distorted AlTb2Hf2Al8 cuboctahedra that share corners with twelve AlTb2Hf2Al8 cuboctahedra, edges with four equivalent TbAl12 cuboctahedra, edges with four equivalent HfAl12 cuboctahedra, edges with twelve AlHf4Al8 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, faces with two equivalent HfAl12 cuboctahedra, and faces with twelve AlHf4Al8 cuboctahedra. All Al–Al bond lengths are 2.98 Å. In the fourth Al site, Al is bonded to four equivalent Tb and eight Al atoms to form distorted AlTb4Al8 cuboctahedra that share corners with twelve AlTb2Hf2Al8 cuboctahedra, edges with eight equivalent TbAl12 cuboctahedra, edges with eight equivalent AlTb2Hf2Al8 cuboctahedra, faces with four equivalent TbAl12 cuboctahedra, and faces with ten AlTb2Hf2Al8 cuboctahedra. All Al–Al bond lengths are 2.98 Å.
DOI: 10.17188/1693036
title: Materials Data on DyVO4 by Materials Project

description: DyVO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.40 Å) Dy–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.76 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one V5+ atom.