cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681315
title: Materials Data on CaV2(PO4)3 by Materials Project

description: CaV2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.80 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.79–2.18 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.25 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one V+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two V+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.50+ and one P5+ atom.
DOI: 10.17188/1681316
title: Materials Data on RbTiCu3Se4 by Materials Project

description: RbTiCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Rb1+ is bonded to four equivalent Se2- atoms to form RbSe4 tetrahedra that share corners with four equivalent TiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Rb–Se bond lengths are 3.00 Å. Ti4+ is bonded to four equivalent Se2- atoms to form TiSe4 tetrahedra that share corners with four equivalent RbSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ti–Se bond lengths are 2.37 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent RbSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent TiSe4 tetrahedra. All Cu–Se bond lengths are 2.60 Å. Se2- is bonded to one Rb1+, one Ti4+, and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeRbTiCu3 trigonal bipyramids.
DOI: 10.17188/1681318
title: Materials Data on Tb2Al3Fe by Materials Project

description: Tb2FeAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to three equivalent Fe and nine equivalent Al atoms. All Tb–Fe bond lengths are 3.24 Å. There are three shorter (3.15 Å) and six longer (3.21 Å) Tb–Al bond lengths. Fe is bonded to six equivalent Tb and six equivalent Al atoms to form FeTb6Al6 cuboctahedra that share corners with six equivalent FeTb6Al6 cuboctahedra, corners with twelve equivalent AlTb6Al4Fe2 cuboctahedra, edges with six equivalent FeTb6Al6 cuboctahedra, and faces with eighteen equivalent AlTb6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.70 Å. Al is bonded to six equivalent Tb, two equivalent Fe, and four equivalent Al atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with four equivalent FeTb6Al6 cuboctahedra, corners with fourteen equivalent AlTb6Al4Fe2 cuboctahedra, edges with six equivalent AlTb6Al4Fe2 cuboctahedra, faces with six equivalent FeTb6Al6 cuboctahedra, and faces with twelve equivalent AlTb6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.76 Å.
DOI: 10.17188/1681319
title: Materials Data on Ce3Si2Sn3 by Materials Project

description: Ce3Sn3Si2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Sn and six equivalent Si atoms to form face-sharing CeSi6Sn6 cuboctahedra. All Ce–Sn bond lengths are 3.39 Å. All Ce–Si bond lengths are 3.26 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to six Sn and three equivalent Si atoms. There are three shorter (3.18 Å) and three longer (3.27 Å) Ce–Sn bond lengths. All Ce–Si bond lengths are 3.40 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Ce atoms to form edge-sharing SnCe6 octahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ce and three equivalent Si atoms. All Sn–Si bond lengths are 2.62 Å. Si is bonded in a 9-coordinate geometry to six Ce and three equivalent Sn atoms.
DOI: 10.17188/1681320
title: Materials Data on Al2Se3O28 by Materials Project

description: Al2SeO16(SeO2)2(O2)4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules, two Al2SeO16 clusters, and four SeO2 clusters. In each Al2SeO16 cluster, there are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.78–2.00 Å. In the second Al site, Al is bonded in a distorted trigonal pyramidal geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.73–2.12 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–2.00 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. The O–O bond length is 1.39 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Al, one Se, and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one Al atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. The O–O bond length is 1.41 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Se and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Al atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Al and one O atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In each SeO2 cluster, Se is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both Se–O bond lengths are 1.64 Å. O is bonded in a single-bond geometry to one Se atom.
DOI: 10.17188/1681321
title: Materials Data on CBrN by Materials Project

description: BrCN crystallizes in the tetragonal P4/nmm space group. The structure is zero-dimensional and consists of two cyanogen bromide molecules. C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. N3- is bonded in a single-bond geometry to one C4+ atom. Br1- is bonded in a distorted single-bond geometry to one C4+ atom.
DOI: 10.17188/1681322
title: Materials Data on HoMgSe3 by Materials Project

description: MgHoSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six Se+1.67- atoms to form MgSe6 octahedra that share corners with eight equivalent HoSe4 tetrahedra and edges with three equivalent MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.67–2.96 Å. Ho3+ is bonded to four Se+1.67- atoms to form HoSe4 tetrahedra that share corners with eight equivalent MgSe6 octahedra and an edgeedge with one HoSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–76°. There are three shorter (2.71 Å) and one longer (2.73 Å) Ho–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Ho3+ atom. In the second Se+1.67- site, Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Ho3+ atoms to form edge-sharing SeHo2Mg2 tetrahedra.
DOI: 10.17188/1681323
title: Materials Data on Ti2VMo by Materials Project

description: Ti2VMo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2VMo ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one V and one Mo atom. The Ti–V bond length is 2.63 Å. The Ti–Mo bond length is 2.15 Å. V is bonded in a linear geometry to two equivalent Ti atoms. Mo is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1681324
title: Materials Data on Rb3Zr by Materials Project

description: Rb3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Zr atoms to form distorted RbRb8Zr4 cuboctahedra that share corners with twelve equivalent RbRb8Zr4 cuboctahedra, edges with eight equivalent ZrRb12 cuboctahedra, edges with sixteen equivalent RbRb8Zr4 cuboctahedra, faces with four equivalent ZrRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Zr4 cuboctahedra. All Rb–Rb bond lengths are 4.40 Å. All Rb–Zr bond lengths are 4.40 Å. Zr is bonded to twelve equivalent Rb atoms to form ZrRb12 cuboctahedra that share corners with twelve equivalent ZrRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Zr4 cuboctahedra, faces with six equivalent ZrRb12 cuboctahedra, and faces with twelve equivalent RbRb8Zr4 cuboctahedra.
DOI: 10.17188/1681325
title: Materials Data on TmMg5 by Materials Project

description: Mg5Tm is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent TmTm2Mg10 cuboctahedra, edges with ten MgTm4Mg8 cuboctahedra, faces with two equivalent TmTm2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.27 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Tm atoms to form MgTm4Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent TmTm2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent TmTm2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.34 Å. All Mg–Tm bond lengths are 3.27 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Tm atoms to form MgTm2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent TmTm2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Tm bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Tm atoms to form MgTm2Mg10 cuboctahedra that share corners with six equivalent TmTm2Mg10 cuboctahedra, corners with twelve MgTm2Mg10 cuboctahedra, edges with three equivalent TmTm2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent TmTm2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–Tm bond lengths are 3.28 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Tm atoms to form MgTm2Mg10 cuboctahedra that share corners with six equivalent TmTm2Mg10 cuboctahedra, corners with twelve MgTm2Mg10 cuboctahedra, edges with three equivalent TmTm2Mg10 cuboctahedra, edges with fifteen MgTm4Mg8 cuboctahedra, faces with two equivalent TmTm2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. Both Mg–Tm bond lengths are 3.33 Å. Tm is bonded to ten Mg and two equivalent Tm atoms to form TmTm2Mg10 cuboctahedra that share corners with six equivalent TmTm2Mg10 cuboctahedra, corners with twelve MgTm2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent TmTm2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Tm–Tm bond lengths are 3.22 Å.
DOI: 10.17188/1681326
title: Materials Data on Li2Ni5(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: 10.17188/1681327
title: Materials Data on LiFe2P5O16 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: 10.17188/1681328
title: Materials Data on NaFePH2(CO3)2 by Materials Project

description: NaFePH2(CO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.49 Å. Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.31 Å. There are two inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+0.50+ site, C+0.50+ is bonded in a water-like geometry to one H1+ and one O2- atom. The C–H bond length is 1.10 Å. The C–O bond length is 1.44 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one C+0.50+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, one C+0.50+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one C+0.50+ atom.
DOI: 10.17188/1681329
title: Materials Data on Li4MnCo3O8 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: 10.17188/1681330
title: Materials Data on Ca(BiAu3)2 by Materials Project

description: Ca(Au3Bi)2 is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are a spread of Ca–Au bond distances ranging from 3.34–3.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are a spread of Ca–Au bond distances ranging from 3.32–3.37 Å. There are six inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to one Ca2+, six Au1-, and five Bi2+ atoms to form a mixture of edge, corner, and face-sharing AuCaBi5Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.84–2.89 Å. There are a spread of Au–Bi bond distances ranging from 3.29–3.38 Å. In the second Au1- site, Au1- is bonded to two equivalent Ca2+, six Au1-, and four Bi2+ atoms to form a mixture of edge, corner, and face-sharing AuCa2Bi4Au6 cuboctahedra. There are five shorter (2.85 Å) and one longer (2.87 Å) Au–Au bond lengths. There are a spread of Au–Bi bond distances ranging from 3.34–3.39 Å. In the third Au1- site, Au1- is bonded to three Ca2+, six Au1-, and three Bi2+ atoms to form a mixture of edge, corner, and face-sharing AuCa3Bi3Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.84–2.89 Å. There are two shorter (3.37 Å) and one longer (3.42 Å) Au–Bi bond lengths. In the fourth Au1- site, Au1- is bonded to six Au1- and six Bi2+ atoms to form AuBi6Au6 cuboctahedra that share corners with eighteen AuCaBi5Au6 cuboctahedra, edges with six equivalent AuBi6Au6 cuboctahedra, and faces with eighteen AuCaBi5Au6 cuboctahedra. There are three shorter (3.33 Å) and three longer (3.34 Å) Au–Bi bond lengths. In the fifth Au1- site, Au1- is bonded to three equivalent Ca2+, six Au1-, and three equivalent Bi2+ atoms to form AuCa3Bi3Au6 cuboctahedra that share corners with eighteen AuCa3Bi3Au6 cuboctahedra, edges with six equivalent AuCa3Bi3Au6 cuboctahedra, and faces with eighteen AuCa2Bi4Au6 cuboctahedra. All Au–Bi bond lengths are 3.34 Å. In the sixth Au1- site, Au1- is bonded to three equivalent Ca2+, six Au1-, and three equivalent Bi2+ atoms to form AuCa3Bi3Au6 cuboctahedra that share corners with eighteen AuCa3Bi3Au6 cuboctahedra, edges with six equivalent AuCa3Bi3Au6 cuboctahedra, and faces with eighteen AuCaBi5Au6 cuboctahedra. All Au–Bi bond lengths are 3.36 Å. There are four inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the second Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the third Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the fourth Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms.
DOI: 10.17188/1681331
title: Materials Data on ErAgSn2 by Materials Project

description: AgErSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to four equivalent Ag and eight equivalent Sn atoms to form ErAg4Sn8 cuboctahedra that share corners with twelve equivalent ErAg4Sn8 cuboctahedra, edges with eight equivalent AgEr4Sn8 cuboctahedra, edges with sixteen equivalent SnEr4Ag4Sn4 cuboctahedra, faces with four equivalent AgEr4Sn8 cuboctahedra, faces with six equivalent ErAg4Sn8 cuboctahedra, and faces with eight equivalent SnEr4Ag4Sn4 cuboctahedra. All Er–Ag bond lengths are 3.27 Å. All Er–Sn bond lengths are 3.20 Å. Ag is bonded to four equivalent Er and eight equivalent Sn atoms to form AgEr4Sn8 cuboctahedra that share corners with twelve equivalent AgEr4Sn8 cuboctahedra, edges with eight equivalent ErAg4Sn8 cuboctahedra, edges with sixteen equivalent SnEr4Ag4Sn4 cuboctahedra, faces with four equivalent ErAg4Sn8 cuboctahedra, faces with six equivalent AgEr4Sn8 cuboctahedra, and faces with eight equivalent SnEr4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.20 Å. Sn is bonded to four equivalent Er, four equivalent Ag, and four equivalent Sn atoms to form distorted SnEr4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnEr4Ag4Sn4 cuboctahedra, edges with eight equivalent ErAg4Sn8 cuboctahedra, edges with eight equivalent AgEr4Sn8 cuboctahedra, edges with eight equivalent SnEr4Ag4Sn4 cuboctahedra, faces with four equivalent ErAg4Sn8 cuboctahedra, faces with four equivalent AgEr4Sn8 cuboctahedra, and faces with ten equivalent SnEr4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.27 Å.
DOI: 10.17188/1681332
title: Materials Data on Zn2InI4 by Materials Project

description: Zn2InI4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two Zn2InI4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a tetrahedral geometry to four I atoms. There are a spread of Zn–I bond distances ranging from 2.62–2.71 Å. In the second Zn site, Zn is bonded in a 3-coordinate geometry to one In and two I atoms. The Zn–In bond length is 2.77 Å. There are one shorter (2.71 Å) and one longer (2.77 Å) Zn–I bond lengths. In is bonded in a distorted rectangular see-saw-like geometry to one Zn and three I atoms. There are one shorter (3.25 Å) and two longer (3.42 Å) In–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to two Zn atoms. In the second I site, I is bonded in a distorted single-bond geometry to one Zn and one In atom. In the third I site, I is bonded in a 3-coordinate geometry to two Zn and one In atom.
DOI: 10.17188/1681333
title: Materials Data on SbPb3 by Materials Project

description: Pb3Sb crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Pb3Sb ribbons oriented in the (0, 0, 1) direction. Pb is bonded in a 2-coordinate geometry to two equivalent Sb atoms. Both Pb–Sb bond lengths are 3.38 Å. Sb is bonded in a 12-coordinate geometry to six equivalent Pb atoms.