cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698853
title: Materials Data on ZnClO by Materials Project

description: ZnOCl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two ZnOCl sheets oriented in the (0, 0, 1) direction. Zn is bonded to three equivalent O and three equivalent Cl atoms to form distorted edge-sharing ZnCl3O3 octahedra. There are one shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. There are a spread of Zn–Cl bond distances ranging from 2.38–2.73 Å. O is bonded in a trigonal non-coplanar geometry to three equivalent Zn atoms. Cl is bonded in a 3-coordinate geometry to three equivalent Zn atoms.
DOI: 10.17188/1698854
title: Materials Data on HoCuO2 by Materials Project

description: HoCuO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing HoO6 octahedra. All Ho–O bond lengths are 2.29 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. O2- is bonded to three equivalent Ho3+ and one Cu1+ atom to form a mixture of edge and corner-sharing OHo3Cu tetrahedra.
DOI: 10.17188/1698855
title: Materials Data on BaTlO3 by Materials Project

description: BaTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent TlO6 octahedra. All Ba–O bond lengths are 3.08 Å. Tl is bonded to six equivalent O atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–O bond lengths are 2.18 Å. O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Tl atoms.
DOI: 10.17188/1698857
title: Materials Data on Tb2PdRh by Materials Project

description: Tb2RhPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Pd atoms. All Tb–Rh bond lengths are 3.02 Å. All Tb–Pd bond lengths are 3.02 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1698858
title: Materials Data on LiMnF3 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: 10.17188/1698859
title: Materials Data on Ca2Ga7Ag by Materials Project

description: Ca2AgGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to two equivalent Ag and fourteen Ga atoms. Both Ca–Ag bond lengths are 3.51 Å. There are eight shorter (3.29 Å) and six longer (3.51 Å) Ca–Ga bond lengths. Ag is bonded to four equivalent Ca and eight Ga atoms to form distorted AgCa4Ga8 cuboctahedra that share corners with four equivalent AgCa4Ga8 cuboctahedra, corners with twelve GaCa4Ga8 cuboctahedra, edges with two equivalent GaCa4Ga8 cuboctahedra, faces with four equivalent AgCa4Ga8 cuboctahedra, and faces with four equivalent GaCa4Ga4Ag4 cuboctahedra. There are four shorter (2.65 Å) and four longer (3.05 Å) Ag–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Ag, and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.65 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded to four equivalent Ca and eight Ga atoms to form distorted GaCa4Ga8 cuboctahedra that share corners with eight equivalent AgCa4Ga8 cuboctahedra, corners with eight GaCa4Ga8 cuboctahedra, edges with two equivalent GaCa4Ga4Ag4 cuboctahedra, and faces with eight GaCa4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.05 Å. In the fourth Ga site, Ga is bonded to four equivalent Ca, four equivalent Ag, and four equivalent Ga atoms to form GaCa4Ga4Ag4 cuboctahedra that share corners with sixteen GaCa4Ga8 cuboctahedra, edges with two equivalent GaCa4Ga8 cuboctahedra, faces with four equivalent AgCa4Ga8 cuboctahedra, and faces with four equivalent GaCa4Ga4Ag4 cuboctahedra. In the fifth Ga site, Ga is bonded to four equivalent Ca and eight Ga atoms to form distorted GaCa4Ga8 cuboctahedra that share corners with four equivalent AgCa4Ga8 cuboctahedra, corners with twelve GaCa4Ga8 cuboctahedra, edges with two equivalent AgCa4Ga8 cuboctahedra, and faces with eight GaCa4Ga8 cuboctahedra.
DOI: 10.17188/1698860
title: Materials Data on Yb3P by Materials Project

description: Yb3P crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted see-saw-like geometry to four equivalent P atoms. There are two shorter (3.18 Å) and two longer (3.31 Å) Yb–P bond lengths. In the second Yb site, Yb is bonded in a distorted see-saw-like geometry to four equivalent P atoms. There are two shorter (3.17 Å) and two longer (3.32 Å) Yb–P bond lengths. P is bonded to twelve Yb atoms to form a mixture of corner and face-sharing PYb12 cuboctahedra.
DOI: 10.17188/1698861
title: Materials Data on U4Be2C5 by Materials Project

description: Be2U4C5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Be–C bond lengths are 1.81 Å. In the second Be2+ site, Be2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Be–C bond lengths are 1.88 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six C4- atoms to form UC6 octahedra that share corners with five equivalent UC6 octahedra, edges with two equivalent UC6 octahedra, and edges with six equivalent UC5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of U–C bond distances ranging from 1.99–2.52 Å. In the second U4+ site, U4+ is bonded to five C4- atoms to form UC5 square pyramids that share corners with four equivalent UC5 square pyramids, edges with six equivalent UC6 octahedra, and edges with two equivalent UC5 square pyramids. There are a spread of U–C bond distances ranging from 2.46–2.51 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Be2+ and five U4+ atoms to form a mixture of corner and edge-sharing CU5Be octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second C4- site, C4- is bonded to one Be2+ and five U4+ atoms to form a mixture of corner and edge-sharing CU5Be octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third C4- site, C4- is bonded in a linear geometry to two equivalent U4+ atoms.
DOI: 10.17188/1698862
title: Materials Data on Be4AlFe by Materials Project

description: AlFeBe4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to six equivalent Be, three equivalent Fe, and three equivalent Al atoms to form a mixture of face, edge, and corner-sharing BeBe6Al3Fe3 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.15 Å) Be–Be bond lengths. All Be–Fe bond lengths are 2.48 Å. All Be–Al bond lengths are 2.49 Å. Fe is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Al atoms. All Fe–Al bond lengths are 2.60 Å. Al is bonded in a 4-coordinate geometry to twelve equivalent Be and four equivalent Fe atoms.
DOI: 10.17188/1698863
title: Materials Data on Gd(Al5Ru)2 by Materials Project

description: Gd(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All Gd–Ru bond lengths are 3.47 Å. There are a spread of Gd–Al bond distances ranging from 3.16–3.69 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Gd and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.75 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Gd and two equivalent Ru atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to one Gd and two equivalent Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Gd and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Gd and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Gd and two equivalent Ru atoms.
DOI: 10.17188/1698864
title: Materials Data on TlIn3 by Materials Project

description: TlIn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tl is bonded to twelve In atoms to form TlIn12 cuboctahedra that share corners with four equivalent TlIn12 cuboctahedra, corners with eight equivalent InTl4In8 cuboctahedra, edges with eight equivalent TlIn12 cuboctahedra, edges with sixteen equivalent InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with fourteen InTl4In8 cuboctahedra. There are eight shorter (3.39 Å) and four longer (3.47 Å) Tl–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Tl and eight In atoms to form distorted InTl4In8 cuboctahedra that share corners with twelve equivalent InTl4In8 cuboctahedra, edges with eight equivalent TlIn12 cuboctahedra, edges with sixteen InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with fourteen InTl4In8 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.47 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Tl and eight equivalent In atoms to form InTl4In8 cuboctahedra that share corners with four equivalent InTl4In8 cuboctahedra, corners with eight equivalent TlIn12 cuboctahedra, edges with twenty-four InTl4In8 cuboctahedra, faces with six equivalent TlIn12 cuboctahedra, and faces with twelve InTl4In8 cuboctahedra.
DOI: 10.5258/soton/d1585
title: The immunopeptidomes of two transmissible cancers and their host demonstrate a common dominant peptide motif for MHC class I molecules

description: Source data files used for analysis of Tasmanian Devil immunopeptidome. Data files used to make Figures 1 -7 in the following paper: Gastaldello A, Ramarathinam SH, Bailey A, Owen R, Turner S, Kontouli N, Elliott T, Skipp P, Purcell AW, Siddle HV. The immunopeptidomes of two transmissible cancers and their host demonstrate a common dominant peptide motif for MHC class I molecules. (2021) Immunology, https://doi.org/10.1111/imm.13307
DOI: 10.17188/1698866
title: Materials Data on Ca3Ga3Ge3O14 by Materials Project

description: Ca3Ga3Ge3O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is two shorter (1.85 Å) and two longer (1.89 Å) Ga–O bond length. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.78 Å) Ge–O bond length. In the second Ge site, Ge is bonded to six equivalent O atoms to form GeO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Ge–O bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca, one Ga, and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Ge atom. In the third O site, O is bonded to three equivalent Ca and one Ge atom to form distorted corner-sharing OCa3Ge tetrahedra.
DOI: 10.17188/1698867
title: Materials Data on H8RuN3Cl5O by Materials Project

description: RuNOCl5(NH4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules and four RuNOCl5 clusters. In each RuNOCl5 cluster, Ru2+ is bonded in an octahedral geometry to one N1- and five Cl1- atoms. The Ru–N bond length is 1.74 Å. There are a spread of Ru–Cl bond distances ranging from 2.38–2.42 Å. N1- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one N1- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru2+ atom.
DOI: 10.17188/1698868
title: Materials Data on Cs2NaTbF6 by Materials Project

description: Cs2NaTbF6 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 F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent TbF6 octahedra. All Cs–F bond lengths are 3.25 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent TbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.39 Å. Tb3+ is bonded to six equivalent F1- atoms to form TbF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–F bond lengths are 2.21 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Tb3+ atom.
DOI: 10.17188/1698869
title: Materials Data on H4BrNO4 by Materials Project

description: NH4BrO4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four hypobromous acid;trihydrate molecules.
DOI: 10.17188/1698870
title: Materials Data on La6Mg23Sb by Materials Project

description: Mg23La6Sb crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to seven Mg and three equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. All Mg–La bond lengths are 3.47 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form MgLa4Mg8 cuboctahedra that share corners with four equivalent MgLa4Mg8 cuboctahedra, edges with two equivalent SbLa6 octahedra, and faces with eight equivalent MgLa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.00 Å. All Mg–La bond lengths are 3.71 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent La atoms. All Mg–Mg bond lengths are 3.22 Å. All Mg–La bond lengths are 3.64 Å. La is bonded in a distorted single-bond geometry to twelve Mg and one Sb atom. The La–Sb bond length is 3.19 Å. Sb is bonded to six equivalent La atoms to form SbLa6 octahedra that share edges with twelve equivalent MgLa4Mg8 cuboctahedra.
DOI: 10.17188/1698871
title: Materials Data on MgSn by Materials Project

description: MgSn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and five Sn atoms. Both Mg–Mg bond lengths are 3.25 Å. There are a spread of Mg–Sn bond distances ranging from 3.10–3.23 Å. In the second Mg site, Mg is bonded to six Mg and six Sn atoms to form a mixture of distorted face and corner-sharing MgMg6Sn6 cuboctahedra. There are two shorter (3.27 Å) and two longer (3.31 Å) Mg–Mg bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.19–3.46 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and five Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.13–3.17 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Mg and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.37 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to five Mg and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.43 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to six Mg and six Sn atoms. Both Sn–Sn bond lengths are 3.31 Å.
DOI: 10.17188/1698872
title: Materials Data on Ti2PtW by Materials Project

description: Ti2WPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2WPt ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one W and one Pt atom. The Ti–W bond length is 2.26 Å. The Ti–Pt bond length is 2.42 Å. W is bonded in a linear geometry to two equivalent Ti atoms. Pt is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1698873
title: Materials Data on LiVF4 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: 10.17188/1698874
title: Materials Data on CaLaCrSnO6 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: 10.17188/1698875
title: Materials Data on Ca3(OsN2)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: 10.17188/1698876
title: Materials Data on RbAu(IO3)4 by Materials Project

description: RbAu(O3I)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.57 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.03 Å) Au–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Au3+, and one I5+ atom. The O–I bond length is 1.92 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and two I5+ atoms. There are one shorter (1.81 Å) and one longer (2.59 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one Au3+, and one I5+ atom. The O–I bond length is 1.93 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.
DOI: 10.17188/1698877
title: Materials Data on La2Al3Ge by Materials Project

description: La2Al3Ge is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded to nine Al and three equivalent Ge atoms to form a mixture of edge and face-sharing LaAl9Ge3 cuboctahedra. There are three shorter (3.37 Å) and six longer (3.38 Å) La–Al bond lengths. All La–Ge bond lengths are 3.37 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Al atoms. All Al–Al bond lengths are 2.54 Å. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three equivalent Ge atoms. All Al–Ge bond lengths are 2.54 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Al atoms. Ge is bonded in a distorted trigonal planar geometry to six equivalent La and three equivalent Al atoms.
DOI: 10.17188/1698878
title: Materials Data on Ca2Si3Ni by Materials Project

description: Ca2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to three equivalent Ni and nine Si atoms to form a mixture of face and edge-sharing CaSi9Ni3 cuboctahedra. All Ca–Ni bond lengths are 3.10 Å. There are three shorter (3.10 Å) and six longer (3.27 Å) Ca–Si bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Si atoms. All Ni–Si bond lengths are 2.31 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Si atoms. All Si–Si bond lengths are 2.31 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Si atoms.
DOI: 10.17188/1698879
title: Materials Data on TaMn2Ga by Materials Project

description: TaMn2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaMn2Ga ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Mn atoms. Both Ta–Mn bond lengths are 2.27 Å. Mn is bonded in a linear geometry to one Ta and one Ga atom. The Mn–Ga bond length is 2.51 Å. Ga is bonded in a linear geometry to two equivalent Mn atoms.
DOI: 10.17188/1698880
title: Materials Data on TlBiF4 by Materials Project

description: TlBiF4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Tl–F bond lengths are 2.80 Å. Bi3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Bi–F bond lengths are 2.43 Å. F1- is bonded to two equivalent Tl1+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing FTl2Bi2 tetrahedra.