cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721132
title: Materials Data on Li3BiF6 by Materials Project

description: Li3BiF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.75 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.74 Å. In the third Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.75 Å. Bi3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.27 Å) and two longer (2.28 Å) Bi–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Bi3+ atom.
DOI: 10.17188/1721133
title: Materials Data on CsHo2Ag3Te5 by Materials Project

description: CsHo2Ag3Te5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–3.98 Å. Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with four equivalent AgAgTe4 tetrahedra, edges with four equivalent HoTe6 octahedra, and edges with five AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ho–Te bond distances ranging from 3.06–3.15 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six AgTe4 tetrahedra and edges with four equivalent HoTe6 octahedra. There are two shorter (2.82 Å) and two longer (2.89 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to one Ag1+ and four Te2- atoms to form distorted AgAgTe4 tetrahedra that share corners with four equivalent HoTe6 octahedra, corners with four AgTe4 tetrahedra, edges with three equivalent HoTe6 octahedra, and an edgeedge with one AgAgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–61°. The Ag–Ag bond length is 3.02 Å. There are two shorter (2.88 Å) and two longer (2.91 Å) Ag–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and two equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to one Cs1+, three equivalent Ho3+, and two equivalent Ag1+ atoms.
DOI: 10.17188/1721134
title: Materials Data on Y3(CuSi)4 by Materials Project

description: Y3(CuSi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Si4- atoms to form edge-sharing YSi6 octahedra. There are four shorter (2.92 Å) and two longer (2.95 Å) Y–Si bond lengths. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (2.96 Å) and four longer (2.97 Å) Y–Si bond lengths. Cu+1.75+ is bonded in a 4-coordinate geometry to one Cu+1.75+ and four Si4- atoms. The Cu–Cu bond length is 2.48 Å. There are a spread of Cu–Si bond distances ranging from 2.44–2.57 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three Y3+ and six equivalent Cu+1.75+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Y3+, two equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1721135
title: Materials Data on Li3SNO3 by Materials Project

description: Li3SO3N crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.03 Å) and two longer (2.14 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.49 Å. S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one S2- atom to form corner-sharing OLi3S tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one S2- atom to form distorted corner-sharing OLi3S tetrahedra.
DOI: 10.17188/1721136
title: Materials Data on LiYSe2 by Materials Project

description: LiYSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.79 Å) and four longer (2.89 Å) Li–Se bond lengths. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with four equivalent YSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.79 Å) and four longer (2.89 Å) Y–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeLi2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Y3+ atoms to form SeLi4Y2 octahedra that share corners with six equivalent SeLi4Y2 octahedra and edges with twelve SeLi2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1721137
title: Materials Data on NdYMg2 by Materials Project

description: Mg2NdY is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent Y atoms. All Mg–Nd bond lengths are 3.33 Å. All Mg–Y bond lengths are 3.33 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Y is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1721138
title: Materials Data on LaCd2Ag by Materials Project

description: LaAgCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaAgCd2 ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Cd atoms. Both La–Cd bond lengths are 3.19 Å. Ag is bonded in a linear geometry to two equivalent Cd atoms. Both Ag–Cd bond lengths are 2.75 Å. Cd is bonded in a linear geometry to one La and one Ag atom.
DOI: 10.17188/1721140
title: Materials Data on VPO7 by Materials Project

description: (VPO6)2O2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of two water molecules and one VPO6 sheet oriented in the (0, 0, 1) direction. In the VPO6 sheet, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.60–2.34 Å. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.55 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a single-bond geometry to one V atom.
DOI: 10.17188/1721141
title: Materials Data on Li5Mn12O24 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: 10.17188/1721142
title: Materials Data on Cs2HgBiI6 by Materials Project

description: Cs2HgBiI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent BiI6 octahedra. All Cs–I bond lengths are 4.42 Å. Hg1+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent BiI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.15 Å. Bi3+ is bonded to six equivalent I1- atoms to form BiI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–I bond lengths are 3.10 Å. I1- is bonded to four equivalent Cs1+, one Hg1+, and one Bi3+ atom to form a mixture of distorted edge, face, and corner-sharing ICs4HgBi octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1721144
title: Materials Data on KIBr2O by Materials Project

description: KOIBr2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K is bonded in a 2-coordinate geometry to two equivalent O and six Br atoms. Both K–O bond lengths are 2.69 Å. There are a spread of K–Br bond distances ranging from 3.54–3.82 Å. O is bonded in a distorted linear geometry to two equivalent K and two Br atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) O–Br bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a linear geometry to two equivalent Br atoms. Both I–Br bond lengths are 2.80 Å. In the second I site, I is bonded in a distorted square co-planar geometry to four Br atoms. There are two shorter (2.74 Å) and two longer (3.23 Å) I–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 6-coordinate geometry to three equivalent K, one O, and two I atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three equivalent K, one O, and one I atom.
DOI: 10.17188/1721145
title: Materials Data on Na3Dy by Materials Project

description: Na3Dy is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Dy atoms to form distorted NaNa8Dy4 cuboctahedra that share corners with four equivalent DyNa12 cuboctahedra, corners with fourteen NaNa8Dy4 cuboctahedra, edges with six equivalent DyNa12 cuboctahedra, edges with twelve NaNa8Dy4 cuboctahedra, faces with four equivalent DyNa12 cuboctahedra, and faces with sixteen NaNa8Dy4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.56–3.72 Å. There are two shorter (3.63 Å) and two longer (3.64 Å) Na–Dy bond lengths. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Dy atoms to form distorted NaNa8Dy4 cuboctahedra that share corners with four equivalent DyNa12 cuboctahedra, corners with fourteen NaNa8Dy4 cuboctahedra, edges with six equivalent DyNa12 cuboctahedra, edges with twelve equivalent NaNa8Dy4 cuboctahedra, faces with four equivalent DyNa12 cuboctahedra, and faces with sixteen NaNa8Dy4 cuboctahedra. There are two shorter (3.63 Å) and two longer (3.64 Å) Na–Dy bond lengths. Dy is bonded to twelve Na atoms to form DyNa12 cuboctahedra that share corners with six equivalent DyNa12 cuboctahedra, corners with twelve equivalent NaNa8Dy4 cuboctahedra, edges with eighteen NaNa8Dy4 cuboctahedra, faces with eight equivalent DyNa12 cuboctahedra, and faces with twelve NaNa8Dy4 cuboctahedra.
DOI: 10.17188/1721146
title: Materials Data on YAgS2 by Materials Project

description: YAgS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are three shorter (2.70 Å) and three longer (2.83 Å) Y–S bond lengths. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.46 Å) and three longer (2.75 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Y3+ and one Ag1+ atom to form distorted corner-sharing SY3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Y3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1721147
title: Materials Data on Ti2MoPd by Materials Project

description: Ti2MoPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Pd atoms. All Ti–Mo bond lengths are 2.73 Å. All Ti–Pd bond lengths are 2.73 Å. Mo is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1721148
title: Materials Data on Sr(NiP2)2 by Materials Project

description: Sr(NiP2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent P1- atoms to form distorted SrP8 hexagonal bipyramids that share corners with sixteen equivalent NiP4 tetrahedra and edges with four equivalent SrP8 hexagonal bipyramids. There are four shorter (3.12 Å) and four longer (3.14 Å) Sr–P bond lengths. Ni1+ is bonded to four equivalent P1- atoms to form NiP4 tetrahedra that share corners with eight equivalent SrP8 hexagonal bipyramids and edges with two equivalent NiP4 tetrahedra. There are two shorter (2.21 Å) and two longer (2.22 Å) Ni–P bond lengths. P1- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ni1+, and two equivalent P1- atoms. There are one shorter (2.23 Å) and one longer (2.25 Å) P–P bond lengths.
DOI: 10.17188/1721150
title: Materials Data on Y7Cu3(SiSe7)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: 10.17188/1721151
title: Materials Data on Ga by Materials Project

description: Ga is alpha structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ga is bonded in a 7-coordinate geometry to seven equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–2.82 Å.
DOI: 10.17188/1721152
title: Materials Data on InMoS2 by Materials Project

description: MoS2.In is Molybdenite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two indium molecules and two MoS2 sheets oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo3+ atoms.
DOI: 10.17188/1721153
title: Materials Data on Ba2CuO4 by Materials Project

description: Ba2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.98 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.94 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Ba and one O atom. The O–O bond length is 1.54 Å. In the second O site, O is bonded in a 5-coordinate geometry to four equivalent Ba and one O atom. In the third O site, O is bonded to four equivalent Ba and two Cu atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1721154
title: Materials Data on PmPaO4 by Materials Project

description: PaPmO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.32 Å. Pm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pm–O bond lengths are 2.42 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Pm3+ atoms to form a mixture of edge and corner-sharing OPm2Pa2 tetrahedra.
DOI: 10.17188/1721155
title: Materials Data on Li6Ti3Cr(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1721156
title: Materials Data on Li3V3O5F3 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: 10.17188/1721157
title: Materials Data on ReNO2 by Materials Project

description: ReNO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Re7+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Re–O bond lengths are 2.01 Å. N3- is bonded in a distorted linear geometry to six equivalent O2- atoms. There are two shorter (1.78 Å) and four longer (2.43 Å) N–O bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent Re7+ and three equivalent N3- atoms.
DOI: 10.17188/1721158
title: Materials Data on Cu4Bi3Pb(SeO)4 by Materials Project

description: (CuSe)4PbBi3O4 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two CuSe sheets oriented in the (0, 0, 1) direction and two PbBi3O4 sheets oriented in the (0, 0, 1) direction. In each CuSe sheet, Cu+1.25+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.49–2.52 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.25+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.25+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.25+ atoms. In each PbBi3O4 sheet, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.50 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.28 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.31 Å. O2- is bonded to one Pb2+ and three Bi3+ atoms to form a mixture of edge and corner-sharing OBi3Pb tetrahedra.
DOI: 10.17188/1721159
title: Materials Data on Lu2Be2GeO7 by Materials Project

description: Be2Lu2GeO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.69 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.55 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Ge–O bond lengths are 1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Be2+ and two equivalent Lu3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three equivalent Lu3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Lu3+, and one Ge4+ atom.
DOI: 10.17188/1721160
title: Materials Data on Na6NiO4 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: 10.17188/1721161
title: Materials Data on Cs3Sc2I9 by Materials Project

description: Cs3Sc2I9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine equivalent I1- atoms. There are three shorter (4.16 Å) and six longer (4.28 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra and faces with six equivalent ScI6 octahedra. There are six shorter (4.25 Å) and six longer (4.26 Å) Cs–I bond lengths. Sc3+ is bonded to six I1- atoms to form ScI6 octahedra that share faces with three equivalent CsI12 cuboctahedra and a faceface with one ScI6 octahedra. There are three shorter (2.82 Å) and three longer (3.02 Å) Sc–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sc3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1721162
title: Materials Data on YbNb3 by Materials Project

description: YbNb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Nb atoms to form a mixture of corner and face-sharing YbNb12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.21 Å) Yb–Nb bond lengths. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four equivalent Yb and eight Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.80–3.53 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four equivalent Yb and eight Nb atoms. Both Nb–Nb bond lengths are 2.96 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four equivalent Yb and eight Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.80–3.53 Å.