cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655651
title: Materials Data on Ce4S3NCl3 by Materials Project

description: Ce4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Ce–N bond length is 2.39 Å. All Ce–S bond lengths are 2.84 Å. All Ce–Cl bond lengths are 3.31 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Ce–N bond length is 2.26 Å. There are two shorter (2.90 Å) and two longer (3.20 Å) Ce–S bond lengths. There are one shorter (2.94 Å) and two longer (2.96 Å) Ce–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Ce3+ atoms. S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.
DOI: 10.17188/1655652
title: Materials Data on TiCrAgS4 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: 10.17188/1655654
title: Materials Data on NdPu3 by Materials Project

description: Pu3Nd crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to eight Pu and four Nd atoms. There are a spread of Pu–Pu bond distances ranging from 3.01–3.82 Å. There are a spread of Pu–Nd bond distances ranging from 3.42–3.49 Å. In the second Pu site, Pu is bonded to eight Pu and four Nd atoms to form distorted PuNd4Pu8 cuboctahedra that share corners with four equivalent NdPu12 cuboctahedra, corners with six equivalent PuNd4Pu8 cuboctahedra, edges with six NdPu12 cuboctahedra, faces with four NdPu12 cuboctahedra, and faces with eight PuNd4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.23–3.66 Å. There are a spread of Pu–Nd bond distances ranging from 3.41–3.44 Å. In the third Pu site, Pu is bonded in a 12-coordinate geometry to eight Pu and four Nd atoms. There are two shorter (3.28 Å) and two longer (3.29 Å) Pu–Pu bond lengths. There are a spread of Pu–Nd bond distances ranging from 3.39–3.55 Å. In the fourth Pu site, Pu is bonded in a 12-coordinate geometry to eight Pu and four Nd atoms. There are a spread of Pu–Pu bond distances ranging from 3.01–3.82 Å. There are a spread of Pu–Nd bond distances ranging from 3.38–3.55 Å. In the fifth Pu site, Pu is bonded to eight Pu and four Nd atoms to form distorted PuNd4Pu8 cuboctahedra that share corners with four equivalent NdPu12 cuboctahedra, corners with six equivalent PuNd4Pu8 cuboctahedra, edges with six NdPu12 cuboctahedra, faces with four NdPu12 cuboctahedra, and faces with eight PuNd4Pu8 cuboctahedra. There are one shorter (3.36 Å) and one longer (3.57 Å) Pu–Pu bond lengths. There are one shorter (3.40 Å) and three longer (3.43 Å) Pu–Nd bond lengths. In the sixth Pu site, Pu is bonded in a 12-coordinate geometry to eight Pu and four Nd atoms. There are a spread of Pu–Nd bond distances ranging from 3.42–3.52 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Pu atoms to form NdPu12 cuboctahedra that share corners with four equivalent PuNd4Pu8 cuboctahedra, corners with six equivalent NdPu12 cuboctahedra, edges with six PuNd4Pu8 cuboctahedra, faces with four PuNd4Pu8 cuboctahedra, and faces with eight NdPu12 cuboctahedra. In the second Nd site, Nd is bonded to twelve Pu atoms to form NdPu12 cuboctahedra that share corners with four equivalent PuNd4Pu8 cuboctahedra, corners with six equivalent NdPu12 cuboctahedra, edges with six PuNd4Pu8 cuboctahedra, faces with four PuNd4Pu8 cuboctahedra, and faces with eight NdPu12 cuboctahedra.
DOI: 10.17188/1655655
title: Materials Data on Nd6Ti4Al43 by Materials Project

description: Nd6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one Ti, and fifteen Al atoms. The Nd–Nd bond length is 3.52 Å. The Nd–Ti bond length is 3.55 Å. There are a spread of Nd–Al bond distances ranging from 3.13–3.53 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.62–2.73 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Nd, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.02 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four equivalent Nd and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–3.18 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.06 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, one Ti, and seven Al atoms. There are two shorter (2.84 Å) and one longer (2.92 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlNd3Al9 cuboctahedra, edges with two equivalent TiAl12 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent Nd and nine Al atoms to form AlNd3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra and faces with two equivalent AlNd3Al9 cuboctahedra.
DOI: 10.17188/1655656
title: Materials Data on V4N3 by Materials Project

description: V4N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.01 Å) and two longer (2.04 Å) V–N bond lengths. In the second V+2.25+ site, V+2.25+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing VN5 square pyramids. There are one shorter (2.03 Å) and four longer (2.04 Å) V–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six V+2.25+ atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to six V+2.25+ atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1655657
title: Materials Data on K3Tm by Materials Project

description: K3Tm 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 Tm atoms to form distorted KK8Tm4 cuboctahedra that share corners with four equivalent TmK12 cuboctahedra, corners with fourteen equivalent KK8Tm4 cuboctahedra, edges with six equivalent TmK12 cuboctahedra, edges with twelve equivalent KK8Tm4 cuboctahedra, faces with four equivalent TmK12 cuboctahedra, and faces with sixteen equivalent KK8Tm4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.17–4.42 Å. There are two shorter (4.28 Å) and two longer (4.29 Å) K–Tm bond lengths. Tm is bonded to twelve equivalent K atoms to form TmK12 cuboctahedra that share corners with six equivalent TmK12 cuboctahedra, corners with twelve equivalent KK8Tm4 cuboctahedra, edges with eighteen equivalent KK8Tm4 cuboctahedra, faces with eight equivalent TmK12 cuboctahedra, and faces with twelve equivalent KK8Tm4 cuboctahedra.
DOI: 10.17188/1655658
title: Materials Data on Er5(ReO6)2 by Materials Project

description: Er5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, an edgeedge with one ErO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Er–O bond distances ranging from 2.26–2.41 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.25–2.48 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.19 Å) and four longer (2.30 Å) Er–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ErO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Re–O bond distances ranging from 1.97–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded to three Er3+ and one Re+4.50+ atom to form distorted OEr3Re tetrahedra that share corners with ten OEr3Re tetrahedra, a cornercorner with one OEr2Re2 trigonal pyramid, edges with three OEr3Re tetrahedra, and edges with two equivalent OEr2Re2 trigonal pyramids. In the third O2- site, O2- is bonded to two Er3+ and two equivalent Re+4.50+ atoms to form distorted OEr2Re2 trigonal pyramids that share corners with eight OEr3Re tetrahedra, edges with four equivalent OEr3Re tetrahedra, and an edgeedge with one OEr2Re2 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with ten OEr3Re tetrahedra, corners with three equivalent OEr2Re2 trigonal pyramids, and edges with four OEr3Re tetrahedra.
DOI: 10.17188/1655659
title: Materials Data on Rb2Be2Cu(O3F4)2 by Materials Project

description: Rb2Be2Cu(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (3.15 Å) and one longer (3.17 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.79–3.01 Å. Be is bonded in a tetrahedral geometry to four F atoms. There are a spread of Be–F bond distances ranging from 1.52–1.62 Å. Cu is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.22 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rb and one Cu atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one Be atom. In the second F site, F is bonded in a distorted single-bond geometry to one Rb and one Be atom. In the third F site, F is bonded in a single-bond geometry to two equivalent Rb and one Be atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Rb and one Be atom.
DOI: 10.17188/1655660
title: Materials Data on Mo3(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: 10.17188/1655661
title: Materials Data on Al2Si2O11 by Materials Project

description: (AlO3)2Si2O5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one AlO3 sheet oriented in the (0, 0, 1) direction and one Si2O5 sheet oriented in the (0, 0, 1) direction. In the AlO3 sheet, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.89 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the second O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the Si2O5 sheet, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a single-bond geometry to one Si atom.
DOI: 10.17188/1655662
title: Materials Data on KHo2Cu(MoO4)4 by Materials Project

description: KHo2Cu(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.23 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.49 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.87 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ho3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ho3+, and one Mo6+ atom.
DOI: 10.17188/1655663
title: Materials Data on NaI by Materials Project

description: NaI is alpha Niobium phosphide structured and crystallizes in the tetragonal I4_1/amd space group. The structure is two-dimensional and consists of four NaI sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Na–I bond lengths are 3.13 Å. I1- is bonded in a square co-planar geometry to four equivalent Na1+ atoms.
DOI: 10.17188/1655665
title: Materials Data on LiHg3 by Materials Project

description: LiHg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Hg atoms to form LiHg12 cuboctahedra that share corners with four equivalent LiHg12 cuboctahedra, corners with eight equivalent HgLi4Hg8 cuboctahedra, edges with eight equivalent LiHg12 cuboctahedra, faces with four equivalent LiHg12 cuboctahedra, and faces with six equivalent HgLi4Hg8 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.28 Å) Li–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Li and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.16 Å. In the second Hg site, Hg is bonded to four equivalent Li and eight equivalent Hg atoms to form distorted HgLi4Hg8 cuboctahedra that share corners with four equivalent HgLi4Hg8 cuboctahedra, corners with eight equivalent LiHg12 cuboctahedra, edges with eight equivalent HgLi4Hg8 cuboctahedra, faces with four equivalent HgLi4Hg8 cuboctahedra, and faces with six equivalent LiHg12 cuboctahedra.
DOI: 10.17188/1655666
title: Materials Data on SmThN2 by Materials Project

description: ThSmN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with six equivalent SmN6 octahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent SmN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Th–N bond lengths are 2.54 Å. Sm2+ is bonded to six equivalent N3- atoms to form SmN6 octahedra that share corners with six equivalent ThN6 octahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent SmN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–N bond lengths are 2.59 Å. N3- is bonded to three equivalent Th4+ and three equivalent Sm2+ atoms to form a mixture of corner and edge-sharing NSm3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1655667
title: Materials Data on Ca3(InN2)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: 10.17188/1655668
title: Materials Data on PrAsSe by Materials Project

description: PrAsSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Se2- atoms. There are a spread of Pr–As bond distances ranging from 3.16–3.31 Å. There are a spread of Pr–Se bond distances ranging from 2.99–3.17 Å. As1- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two equivalent As1- atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) As–As bond lengths. Se2- is bonded in a 5-coordinate geometry to five equivalent Pr3+ atoms.
DOI: 10.17188/1655670
title: Materials Data on HoMnO3 by Materials Project

description: HoMnO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.09–2.64 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.12–2.54 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.15 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three equivalent MnO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.00–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+ and three Mn3+ atoms to form distorted corner-sharing OHoMn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ho3+ and three Mn3+ atoms to form distorted corner-sharing OHoMn3 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Mn3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ho3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ho3+ atoms.
DOI: 10.17188/1655671
title: Materials Data on Y3Pb by Materials Project

description: Y3Pb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to eight Y and four equivalent Pb atoms to form distorted YY8Pb4 cuboctahedra that share corners with twelve equivalent YY8Pb4 cuboctahedra, edges with eight equivalent YY8Pb4 cuboctahedra, edges with eight equivalent PbY12 cuboctahedra, faces with four equivalent PbY12 cuboctahedra, and faces with ten equivalent YY8Pb4 cuboctahedra. There are four shorter (3.34 Å) and four longer (3.57 Å) Y–Y bond lengths. All Y–Pb bond lengths are 3.57 Å. In the second Y site, Y is bonded in a square co-planar geometry to eight equivalent Y and four equivalent Pb atoms. All Y–Pb bond lengths are 3.34 Å. Pb is bonded to twelve Y atoms to form PbY12 cuboctahedra that share corners with four equivalent PbY12 cuboctahedra, edges with eight equivalent PbY12 cuboctahedra, edges with sixteen equivalent YY8Pb4 cuboctahedra, faces with four equivalent PbY12 cuboctahedra, and faces with eight equivalent YY8Pb4 cuboctahedra.
DOI: 10.17188/1655672
title: Materials Data on LuMgIn by Materials Project

description: MgLuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four In atoms to form a mixture of distorted edge and corner-sharing MgIn4 tetrahedra. There are two shorter (2.87 Å) and two longer (2.94 Å) Mg–In bond lengths. Lu is bonded in a 5-coordinate geometry to five In atoms. There are one shorter (3.18 Å) and four longer (3.20 Å) Lu–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Lu atoms. In the second In site, In is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Lu atoms.
DOI: 10.17188/1655675
title: Materials Data on LiAlIr2 by Materials Project

description: LiIr2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiIr2Al ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ir atoms. Both Li–Ir bond lengths are 2.54 Å. Ir is bonded in a linear geometry to one Li and one Al atom. The Ir–Al bond length is 2.26 Å. Al is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1655676
title: Materials Data on Sr(ClO)2 by Materials Project

description: Sr(OCl)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Sr(OCl)2 ribbons oriented in the (0, 0, 1) direction. Sr is bonded in a 8-coordinate geometry to four equivalent O atoms. There are two shorter (2.49 Å) and two longer (2.50 Å) Sr–O bond lengths. O is bonded in a trigonal planar geometry to two equivalent Sr and one Cl atom. The O–Cl bond length is 1.67 Å. Cl is bonded in a distorted single-bond geometry to one O atom.