cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700488
title: Materials Data on TmAlCu by Materials Project

description: TmCuAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Al atoms. There are two shorter (3.11 Å) and four longer (3.15 Å) Tm–Cu bond lengths. There are two shorter (3.11 Å) and four longer (3.15 Å) Tm–Al bond lengths. Cu is bonded to six equivalent Tm, two equivalent Cu, and four equivalent Al atoms to form CuTm6Al4Cu2 cuboctahedra that share corners with eight equivalent AlTm6Al2Cu4 cuboctahedra, corners with ten equivalent CuTm6Al4Cu2 cuboctahedra, edges with six equivalent CuTm6Al4Cu2 cuboctahedra, faces with six equivalent CuTm6Al4Cu2 cuboctahedra, and faces with twelve equivalent AlTm6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.69 Å. All Cu–Al bond lengths are 2.67 Å. Al is bonded to six equivalent Tm, four equivalent Cu, and two equivalent Al atoms to form AlTm6Al2Cu4 cuboctahedra that share corners with eight equivalent CuTm6Al4Cu2 cuboctahedra, corners with ten equivalent AlTm6Al2Cu4 cuboctahedra, edges with six equivalent AlTm6Al2Cu4 cuboctahedra, faces with six equivalent AlTm6Al2Cu4 cuboctahedra, and faces with twelve equivalent CuTm6Al4Cu2 cuboctahedra. Both Al–Al bond lengths are 2.69 Å.
DOI: 10.17188/1700489
title: Materials Data on Mn3Cu(PO4)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: 10.17188/1700490
title: Materials Data on Y2(MoO4)3 by Materials Project

description: Y2Mo3O12 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one YO7 hexagonal pyramid. There are a spread of Y–O bond distances ranging from 2.26–2.43 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four equivalent O2- atoms to form MoO4 tetrahedra that share corners with four equivalent YO7 hexagonal pyramids. All Mo–O bond lengths are 1.79 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five equivalent YO7 hexagonal pyramids. There is three shorter (1.78 Å) and one longer (1.84 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Y3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Mo6+ atom.
DOI: 10.17188/1700491
title: Materials Data on Pr3Dy by Materials Project

description: DyPr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Pr atoms to form DyPr12 cuboctahedra that share corners with four equivalent DyPr12 cuboctahedra, corners with eight equivalent PrPr8Dy4 cuboctahedra, edges with eight equivalent DyPr12 cuboctahedra, edges with sixteen equivalent PrPr8Dy4 cuboctahedra, faces with four equivalent DyPr12 cuboctahedra, and faces with fourteen PrPr8Dy4 cuboctahedra. There are four shorter (3.67 Å) and eight longer (3.68 Å) Dy–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Dy and eight Pr atoms to form PrPr8Dy4 cuboctahedra that share corners with twelve equivalent PrPr8Dy4 cuboctahedra, edges with eight equivalent DyPr12 cuboctahedra, edges with sixteen PrPr8Dy4 cuboctahedra, faces with four equivalent DyPr12 cuboctahedra, and faces with fourteen PrPr8Dy4 cuboctahedra. There are four shorter (3.67 Å) and four longer (3.68 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Dy and eight equivalent Pr atoms to form PrPr8Dy4 cuboctahedra that share corners with four equivalent PrPr8Dy4 cuboctahedra, corners with eight equivalent DyPr12 cuboctahedra, edges with twenty-four PrPr8Dy4 cuboctahedra, faces with six equivalent DyPr12 cuboctahedra, and faces with twelve PrPr8Dy4 cuboctahedra.
DOI: 10.17188/1700492
title: Materials Data on Hf4Fe4Ge7 by Materials Project

description: Hf4Fe4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.74–2.93 Å. In the second Hf site, Hf is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing HfGe7 pentagonal bipyramids. There are a spread of Hf–Ge bond distances ranging from 2.76–2.91 Å. Fe is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.45–2.50 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four equivalent Fe atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Hf and four equivalent Fe atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to one Hf, four equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Hf and two equivalent Ge atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Ge–Ge bond lengths.
DOI: 10.17188/1700493
title: Materials Data on Cd4HgSe5 by Materials Project

description: HgCd4Se5 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six CdSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six CdSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. There are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent HgSe4 tetrahedra and corners with nine CdSe4 tetrahedra. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four equivalent Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent HgSe4 tetrahedra and corners with nine CdSe4 tetrahedra. There are three shorter (2.69 Å) and one longer (2.70 Å) Cd–Se bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with six HgSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. All Cd–Se bond lengths are 2.69 Å. In the fifth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. In the sixth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Hg2+ and one Cd2+ atom to form corner-sharing SeCdHg3 tetrahedra. In the second Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the third Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the fourth Se2- site, Se2- is bonded to three equivalent Hg2+ and one Cd2+ atom to form corner-sharing SeCdHg3 tetrahedra. In the fifth Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the sixth Se2- site, Se2- is bonded to one Hg2+ and three equivalent Cd2+ atoms to form corner-sharing SeCd3Hg tetrahedra. In the seventh Se2- site, Se2- is bonded to one Hg2+ and three equivalent Cd2+ atoms to form corner-sharing SeCd3Hg tetrahedra.
DOI: 10.17188/1700700
title: Materials Data on Na3Cl by Materials Project

description: Na3Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to twelve Na atoms to form a mixture of face and corner-sharing NaNa12 cuboctahedra. There are four shorter (3.57 Å) and eight longer (3.90 Å) Na–Na bond lengths. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent Na and four equivalent Cl atoms. All Na–Cl bond lengths are 3.04 Å. Cl is bonded in a body-centered cubic geometry to eight equivalent Na atoms.
DOI: 10.17188/1700701
title: Materials Data on NaZrCu3Se4 by Materials Project

description: NaZrCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Se2- atoms to form NaSe4 tetrahedra that share corners with four equivalent ZrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Na–Se bond lengths are 2.72 Å. Zr4+ is bonded to four equivalent Se2- atoms to form ZrSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Zr–Se bond lengths are 2.51 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent ZrSe4 tetrahedra. All Cu–Se bond lengths are 2.58 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Na1+, one Zr4+, and three equivalent Cu1+ atoms.
DOI: 10.17188/1700702
title: Materials Data on Fe3O4 by Materials Project

description: Fe3O4 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Fe3O4 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (2.07 Å) Fe–O bond length. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.67+ and one O2- atom. The O–O bond length is 1.51 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Fe+2.67+ atoms.
DOI: 10.17188/1700703
title: Materials Data on MgTi2O5 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: 10.17188/1700704
title: Materials Data on Tb3Si3Ni by Materials Project

description: Tb3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Tb+3.33+ sites. In the first Tb+3.33+ site, Tb+3.33+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.95–3.10 Å. In the second Tb+3.33+ site, Tb+3.33+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing TbSi5 trigonal bipyramids. There are four shorter (2.96 Å) and one longer (3.05 Å) Tb–Si bond lengths. In the third Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Tb–Si bond distances ranging from 3.05–3.26 Å. Ni2+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.22 Å) and two longer (2.32 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tb+3.33+ and two equivalent Ni2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tb+3.33+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.46 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Tb+3.33+, one Ni2+, and two equivalent Si4- atoms.
DOI: 10.17188/1700706
title: Materials Data on La(Sn3Ru2)2 by Materials Project

description: La(Ru2Sn3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Ru and twelve Sn atoms. All La–Ru bond lengths are 3.32 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.78 Å. Ru is bonded in a 7-coordinate geometry to one La and six Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.62–2.80 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent La and four equivalent Ru atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent La and four equivalent Ru atoms.
DOI: 10.17188/1700707
title: Materials Data on K3Ac by Materials Project

description: K3Ac is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Ac atoms to form KK8Ac4 cuboctahedra that share corners with four equivalent AcK12 cuboctahedra, corners with fourteen equivalent KK8Ac4 cuboctahedra, edges with six equivalent AcK12 cuboctahedra, edges with twelve equivalent KK8Ac4 cuboctahedra, faces with four equivalent AcK12 cuboctahedra, and faces with sixteen equivalent KK8Ac4 cuboctahedra. There are two shorter (4.39 Å) and six longer (4.48 Å) K–K bond lengths. There are two shorter (4.44 Å) and two longer (4.46 Å) K–Ac bond lengths. Ac is bonded to twelve equivalent K atoms to form AcK12 cuboctahedra that share corners with six equivalent AcK12 cuboctahedra, corners with twelve equivalent KK8Ac4 cuboctahedra, edges with eighteen equivalent KK8Ac4 cuboctahedra, faces with eight equivalent AcK12 cuboctahedra, and faces with twelve equivalent KK8Ac4 cuboctahedra.
DOI: 10.17188/1700708
title: Materials Data on AlFe2N3 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: 10.17188/1700709
title: Materials Data on Y3Co by Materials Project

description: Y3Co is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Y3Co sheets oriented in the (0, 0, 1) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to two equivalent Co atoms. There are one shorter (2.78 Å) and one longer (2.88 Å) Y–Co bond lengths. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.68 Å) and one longer (2.81 Å) Y–Co bond lengths. Co is bonded in a 6-coordinate geometry to six Y atoms.
DOI: 10.17188/1700710
title: Materials Data on SmAgAs2 by Materials Project

description: SmAgAs2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Sm–As bond distances ranging from 2.99–3.20 Å. Ag1+ is bonded in a 8-coordinate geometry to four equivalent Ag1+ and four equivalent As2- atoms. All Ag–Ag bond lengths are 2.85 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Ag–As bond lengths. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent As2- atoms. There are two shorter (2.68 Å) and two longer (3.03 Å) As–As bond lengths.
DOI: 10.17188/1700711
title: Materials Data on PmHg3 by Materials Project

description: PmHg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a distorted body-centered cubic geometry to fourteen Hg atoms. There are eight shorter (3.18 Å) and six longer (3.68 Å) Pm–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Pm and four equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing HgPm4Hg4 tetrahedra. All Hg–Hg bond lengths are 3.18 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to six equivalent Pm and eight equivalent Hg atoms.
DOI: 10.17188/1700712
title: Materials Data on Er13Zn58 by Materials Project

description: Er13Zn58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Er–Zn bond distances ranging from 2.86–3.47 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to fifteen Zn atoms. There are a spread of Er–Zn bond distances ranging from 3.03–3.28 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to thirteen Zn atoms. There are a spread of Er–Zn bond distances ranging from 2.95–3.22 Å. In the fourth Er site, Er is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Er–Zn bond distances ranging from 3.00–3.20 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.51–2.63 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four Er and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.97 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four Er and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.67 Å. In the fourth Zn site, Zn is bonded to two equivalent Er and ten Zn atoms to form face-sharing ZnEr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–2.71 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to four Er and six Zn atoms. There are five shorter (2.58 Å) and one longer (2.72 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 9-coordinate geometry to three Er and six Zn atoms. There are two shorter (2.56 Å) and two longer (2.86 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to three Er and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.01 Å. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to four Er and five Zn atoms. In the ninth Zn site, Zn is bonded in a 10-coordinate geometry to three Er and seven Zn atoms. There are one shorter (2.60 Å) and two longer (2.79 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to five Er and six equivalent Zn atoms. In the eleventh Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Zn atoms. In the twelfth Zn site, Zn is bonded to three equivalent Er and nine Zn atoms to form face-sharing ZnEr3Zn9 cuboctahedra.
DOI: 10.17188/1700713
title: Materials Data on LiCr(CoO3)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: 10.17188/1700715
title: Materials Data on Li3Te by Materials Project

description: Li3Te crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four equivalent Te atoms. There are two shorter (2.90 Å) and two longer (3.12 Å) Li–Te bond lengths. Te is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing TeLi12 cuboctahedra.
DOI: 10.17188/1700717
title: Materials Data on ScIn by Materials Project

description: ScIn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to eight equivalent In atoms to form a mixture of distorted edge, face, and corner-sharing ScIn8 cuboctahedra. All Sc–In bond lengths are 3.15 Å. In is bonded to eight equivalent Sc atoms to form a mixture of distorted edge, face, and corner-sharing InSc8 cuboctahedra.
DOI: 10.17188/1700718
title: Materials Data on Nd(ZnAs)3 by Materials Project

description: Nd(ZnAs)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Nd3+ is bonded to six As3- atoms to form NdAs6 octahedra that share corners with six ZnAs4 tetrahedra, edges with six equivalent NdAs6 octahedra, and edges with six ZnAs4 tetrahedra. There are a spread of Nd–As bond distances ranging from 3.00–3.02 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with three equivalent NdAs6 octahedra, corners with seven equivalent ZnAs4 tetrahedra, and edges with three equivalent NdAs6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Zn–As bond distances ranging from 2.52–2.58 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with three equivalent NdAs6 octahedra, corners with seven equivalent ZnAs4 tetrahedra, and edges with three equivalent NdAs6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are one shorter (2.52 Å) and three longer (2.58 Å) Zn–As bond lengths. In the third Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. There are a spread of Zn–As bond distances ranging from 2.42–2.44 Å. In the fourth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. There are two shorter (2.42 Å) and one longer (2.46 Å) Zn–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Nd3+ and three equivalent Zn2+ atoms to form AsNd3Zn3 octahedra that share corners with three equivalent AsNd3Zn3 octahedra, corners with three equivalent AsZn5 trigonal bipyramids, and edges with nine AsNd3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second As3- site, As3- is bonded to three equivalent Nd3+ and three equivalent Zn2+ atoms to form AsNd3Zn3 octahedra that share corners with three equivalent AsNd3Zn3 octahedra, corners with three equivalent AsZn5 trigonal bipyramids, and edges with nine AsNd3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third As3- site, As3- is bonded to five Zn2+ atoms to form AsZn5 trigonal bipyramids that share corners with six equivalent AsNd3Zn3 octahedra and corners with six equivalent AsZn5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 65–73°. In the fourth As3- site, As3- is bonded to five Zn2+ atoms to form AsZn5 trigonal bipyramids that share corners with six equivalent AsNd3Zn3 octahedra and corners with six equivalent AsZn5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 65–73°.