cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723687
title: Materials Data on AgSb3IF24 by Materials Project

description: AgSb3F18IF6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four IF6 clusters and two AgSb3F18 ribbons oriented in the (0, 0, 1) direction. In each IF6 cluster, I is bonded in an octahedral geometry to six F atoms. There is two shorter (1.82 Å) and four longer (1.83 Å) I–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one I atom. In each AgSb3F18 ribbon, Ag is bonded to six F atoms to form AgF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ag–F bond distances ranging from 2.13–2.42 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–F bond distances ranging from 1.89–2.02 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.90 Å) and two longer (1.99 Å) Sb–F bond length. There are nine inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a distorted bent 150 degrees geometry to one Ag and one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Ag and one Sb atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Ag and one Sb atom.
DOI: 10.17188/1723688
title: Materials Data on V6CoNi by Materials Project

description: V6CoNi crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Co, and two equivalent Ni atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) V–V bond lengths. Both V–Co bond lengths are 2.60 Å. Both V–Ni bond lengths are 2.60 Å. Co is bonded to twelve equivalent V atoms to form CoV12 cuboctahedra that share edges with six equivalent CoV12 cuboctahedra and faces with eight equivalent NiV12 cuboctahedra. Ni is bonded to twelve equivalent V atoms to form NiV12 cuboctahedra that share edges with six equivalent NiV12 cuboctahedra and faces with eight equivalent CoV12 cuboctahedra.
DOI: 10.17188/1723689
title: Materials Data on VIr by Materials Project

description: IrV is beta-prime cadmium gold-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are six inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to one V and eight Ir atoms. The V–V bond length is 2.54 Å. There are a spread of V–Ir bond distances ranging from 2.59–2.71 Å. In the second V site, V is bonded in a 12-coordinate geometry to one V and eight Ir atoms. The V–V bond length is 2.57 Å. There are a spread of V–Ir bond distances ranging from 2.65–2.73 Å. In the third V site, V is bonded in a body-centered cubic geometry to eight Ir atoms. There are four shorter (2.55 Å) and four longer (2.60 Å) V–Ir bond lengths. In the fourth V site, V is bonded in a 8-coordinate geometry to eight Ir atoms. There are four shorter (2.60 Å) and four longer (2.64 Å) V–Ir bond lengths. In the fifth V site, V is bonded to four V and eight Ir atoms to form a mixture of distorted corner and face-sharing VV4Ir8 cuboctahedra. There are one shorter (2.78 Å) and one longer (2.90 Å) V–V bond lengths. All V–Ir bond lengths are 2.74 Å. In the sixth V site, V is bonded to four V and eight Ir atoms to form a mixture of distorted corner and face-sharing VV4Ir8 cuboctahedra. The V–V bond length is 2.68 Å. There are four shorter (2.79 Å) and four longer (2.80 Å) V–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight V atoms. In the third Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms.
DOI: 10.17188/1723690
title: Materials Data on Li4Mn2Co3Sn3O16 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: 10.17188/1723691
title: Materials Data on La6CuSb15 by Materials Project

description: La6CuSb15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Sb+1.27- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.63 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.27- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.47 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.27- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.47 Å. Cu1+ is bonded in a 4-coordinate geometry to six Sb+1.27- atoms. There are a spread of Cu–Sb bond distances ranging from 2.59–3.17 Å. There are ten inequivalent Sb+1.27- sites. In the first Sb+1.27- site, Sb+1.27- is bonded in a 9-coordinate geometry to two equivalent La3+, two equivalent Cu1+, and five Sb+1.27- atoms. There are a spread of Sb–Sb bond distances ranging from 3.09–3.21 Å. In the second Sb+1.27- site, Sb+1.27- is bonded in a 7-coordinate geometry to two equivalent La3+ and five Sb+1.27- atoms. There are two shorter (3.07 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the third Sb+1.27- site, Sb+1.27- is bonded in a 8-coordinate geometry to three La3+, one Cu1+, and four Sb+1.27- atoms. There are one shorter (3.07 Å) and one longer (3.11 Å) Sb–Sb bond lengths. In the fourth Sb+1.27- site, Sb+1.27- is bonded in a 7-coordinate geometry to three La3+ and four Sb+1.27- atoms. There are one shorter (3.09 Å) and one longer (3.15 Å) Sb–Sb bond lengths. In the fifth Sb+1.27- site, Sb+1.27- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.27- atoms. There are one shorter (3.07 Å) and one longer (3.10 Å) Sb–Sb bond lengths. In the sixth Sb+1.27- site, Sb+1.27- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.27- atoms. In the seventh Sb+1.27- site, Sb+1.27- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Cu1+ atoms. In the eighth Sb+1.27- site, Sb+1.27- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Sb+1.27- atoms. There are one shorter (3.05 Å) and one longer (3.21 Å) Sb–Sb bond lengths. In the ninth Sb+1.27- site, Sb+1.27- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the tenth Sb+1.27- site, Sb+1.27- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Sb+1.27- atoms.
DOI: 10.17188/1723692
title: Materials Data on NdSiO4 by Materials Project

description: NdSiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.41 Å) and four longer (2.52 Å) Nd–O bond lengths. Si is bonded in a tetrahedral geometry to four equivalent O atoms. All Si–O bond lengths are 1.65 Å. O is bonded in a 1-coordinate geometry to two equivalent Nd and one Si atom.
DOI: 10.17188/1723693
title: Materials Data on AlCoO3 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: 10.17188/1723694
title: Materials Data on Ti4Cr2Ge5 by Materials Project

description: Ti4Cr2Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.62–2.88 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.52–2.77 Å. Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.48–2.69 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight Ti and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four equivalent Cr atoms. In the third Ge site, Ge is bonded in a 7-coordinate geometry to five Ti and two equivalent Cr atoms.
DOI: 10.17188/1723695
title: Materials Data on Cd(GaCl4)2 by Materials Project

description: Cd(GaCl4)2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Cd(GaCl4)2 sheet oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share corners with two GaCl4 tetrahedra and edges with two GaCl4 tetrahedra. There are a spread of Cd–Cl bond distances ranging from 2.65–2.75 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one CdCl6 octahedra and an edgeedge with one CdCl6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–Cl bond distances ranging from 2.14–2.26 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one CdCl6 octahedra and an edgeedge with one CdCl6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–Cl bond distances ranging from 2.14–2.26 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Ga3+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Ga3+ atom.
DOI: 10.17188/1723696
title: Materials Data on Li4Mn3CoO8 by Materials Project

description: Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.08–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.11–2.47 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mn–O bond distances ranging from 1.96–2.43 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.96 Å) and two longer (2.34 Å) Mn–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are four shorter (1.99 Å) and two longer (2.15 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Mn+2.67+, and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.67+, and one Co4+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three Mn+2.67+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1723697
title: Materials Data on LiCr2(PO4)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: 10.17188/1723698
title: Materials Data on CaTa4O14 by Materials Project

description: CaTa4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form CaO8 hexagonal bipyramids that share edges with six equivalent TaO6 octahedra. There are two shorter (2.50 Å) and six longer (2.63 Å) Ca–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six equivalent O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Ta–O bond lengths are 1.98 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–42°. All Ta–O bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the third O site, O is bonded in a single-bond geometry to one Ca atom.
DOI: 10.17188/1723699
title: Materials Data on Ca2TiMnO6 by Materials Project

description: Ca2TiMnO6 is Orthorhombic Perovskite-derived structured and 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 2.37–2.66 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. All Mn–O bond lengths are 1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Mn4+ atom.
DOI: 10.17188/1723702
title: Materials Data on Li3MgNiO4 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: 10.17188/1723706
title: Materials Data on Th2C3 by Materials Project

description: Th2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Th4+ is bonded in a 6-coordinate geometry to nine equivalent C+2.67- atoms. There are a spread of Th–C bond distances ranging from 2.59–2.92 Å. C+2.67- is bonded to six equivalent Th4+ and one C+2.67- atom to form a mixture of distorted edge, face, and corner-sharing CTh6C trigonal bipyramids. The C–C bond length is 1.41 Å.
DOI: 10.17188/1723707
title: Materials Data on Ca8Mn6Cr2O23 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: 10.17188/1723708
title: Materials Data on Rb5NdHf(MoO4)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: 10.17188/1723709
title: Materials Data on Mn3CuN by Materials Project

description: Mn3CuN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Mn3Cu framework. In the Mn3Cu framework, Mn is bonded in a linear geometry to two equivalent Cu atoms. Both Mn–Cu bond lengths are 2.26 Å. Cu is bonded to six equivalent Mn atoms to form corner-sharing CuMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1723710
title: Materials Data on NdCdIn by Materials Project

description: NdCdIn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent In atoms. There are three shorter (3.30 Å) and three longer (3.52 Å) Nd–Cd bond lengths. There are three shorter (3.29 Å) and three longer (3.75 Å) Nd–In bond lengths. Cd is bonded in a 10-coordinate geometry to six equivalent Nd, three equivalent Cd, and one In atom. All Cd–Cd bond lengths are 2.89 Å. The Cd–In bond length is 3.28 Å. In is bonded in a 10-coordinate geometry to six equivalent Nd, one Cd, and three equivalent In atoms. All In–In bond lengths are 2.97 Å.
DOI: 10.17188/1723711
title: Materials Data on K2Al2Si2O9 by Materials Project

description: K2Al2Si2O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.73–3.01 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.82–3.20 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Al, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Al, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to three K atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom.
DOI: 10.17188/1723712
title: Materials Data on Li4Mn5Sb3O16 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: 10.17188/1723713
title: Materials Data on Cs2Zn5P6(HO2)14 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: 10.17188/1723714
title: Materials Data on YTlAu2 by Materials Project

description: YAu2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YAu2Tl ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Au atoms. Both Y–Au bond lengths are 2.82 Å. Au is bonded in a linear geometry to one Y and one Tl atom. The Au–Tl bond length is 2.91 Å. Tl is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1723716
title: Materials Data on Na3CrH10C6O17 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