cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710074
title: Materials Data on TiBrO by Materials Project

description: TiOBr crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one TiOBr sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent Br1- atoms. There are two shorter (2.21 Å) and four longer (2.27 Å) Ti–O bond lengths. Both Ti–Br bond lengths are 2.70 Å. O2- is bonded in a 6-coordinate geometry to six equivalent Ti3+ atoms. Br1- is bonded in a 6-coordinate geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1710075
title: Materials Data on Ac3Yb by Materials Project

description: Ac3Yb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Yb atoms to form AcAc8Yb4 cuboctahedra that share corners with twelve equivalent AcAc8Yb4 cuboctahedra, edges with eight equivalent YbAc12 cuboctahedra, edges with sixteen equivalent AcAc8Yb4 cuboctahedra, faces with four equivalent YbAc12 cuboctahedra, and faces with fourteen equivalent AcAc8Yb4 cuboctahedra. All Ac–Ac bond lengths are 3.94 Å. All Ac–Yb bond lengths are 3.94 Å. Yb is bonded to twelve equivalent Ac atoms to form YbAc12 cuboctahedra that share corners with twelve equivalent YbAc12 cuboctahedra, edges with twenty-four equivalent AcAc8Yb4 cuboctahedra, faces with six equivalent YbAc12 cuboctahedra, and faces with twelve equivalent AcAc8Yb4 cuboctahedra.
DOI: 10.17188/1710076
title: Materials Data on Mn3Ni2Sb(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1710077
title: Materials Data on TiCr2O5 by Materials Project

description: Cr2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent CrO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Cr–O bond distances ranging from 1.95–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing OTi2Cr2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three equivalent Cr3+ atoms to form a mixture of corner and edge-sharing OTiCr3 trigonal pyramids.
DOI: 10.17188/1710078
title: Materials Data on MgP(CO4)2 by Materials Project

description: MgP(CO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MgP(CO4)2 ribbons oriented in the (0, 0, 1) direction. Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.62 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted linear geometry to one P and one O atom. The C–P bond length is 2.00 Å. The C–O bond length is 1.14 Å. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. P is bonded in a distorted trigonal planar geometry to one C and three O atoms. There are a spread of P–O bond distances ranging from 1.47–1.52 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg and one C atom. In the second O site, O is bonded in a single-bond geometry to one C atom. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a single-bond geometry to one Mg atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1710079
title: Materials Data on SrCa4P3O12F by Materials Project

description: SrCa4P3O12F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.80 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.91 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with six equivalent CaO6F pentagonal bipyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.71 Å. The Ca–F bond length is 2.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CaO6F pentagonal bipyramids and an edgeedge with one CaO6F pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1710081
title: Materials Data on AgBiSe2 by Materials Project

description: AgBiSe2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two AgBiSe2 sheets oriented in the (1, 0, 0) direction. Ag1+ is bonded in a distorted hexagonal planar geometry to two equivalent Bi3+ and four equivalent Se2- atoms. Both Ag–Bi bond lengths are 2.79 Å. All Ag–Se bond lengths are 3.55 Å. Bi3+ is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four equivalent Se2- atoms. All Bi–Se bond lengths are 2.94 Å. Se2- is bonded in a 5-coordinate geometry to two equivalent Ag1+, two equivalent Bi3+, and one Se2- atom. The Se–Se bond length is 2.41 Å.
DOI: 10.17188/1710082
title: Materials Data on Dy2Al3Ge4 by Materials Project

description: Al3Dy2Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to two equivalent Al and eight Ge atoms. Both Dy–Al bond lengths are 3.19 Å. There are a spread of Dy–Ge bond distances ranging from 3.10–3.22 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ge atoms to form distorted corner-sharing AlGe6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are four shorter (2.60 Å) and two longer (2.77 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 3-coordinate geometry to two equivalent Dy and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.55–2.91 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Dy, three Al, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.91 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Dy and five Al atoms.
DOI: 10.17188/1710083
title: Materials Data on Yb3(SnPd)2 by Materials Project

description: Yb3Pd2Sn2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to four Pd and five Sn atoms. There are a spread of Yb–Pd bond distances ranging from 2.95–3.33 Å. There are a spread of Yb–Sn bond distances ranging from 3.25–3.48 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to four Pd and five Sn atoms. There are a spread of Yb–Pd bond distances ranging from 2.96–3.35 Å. There are a spread of Yb–Sn bond distances ranging from 3.24–3.46 Å. In the third Yb site, Yb is bonded in a 9-coordinate geometry to four Pd and five Sn atoms. There are two shorter (3.26 Å) and two longer (3.27 Å) Yb–Pd bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.18–3.47 Å. In the fourth Yb site, Yb is bonded in a 9-coordinate geometry to four Pd and five Sn atoms. There are two shorter (3.23 Å) and two longer (3.28 Å) Yb–Pd bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.17–3.47 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Yb and three Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.70–2.76 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Yb and three Sn atoms. There are one shorter (2.70 Å) and two longer (2.74 Å) Pd–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Yb and four Pd atoms to form a mixture of distorted edge, corner, and face-sharing SnYb8Pd4 cuboctahedra. In the second Sn site, Sn is bonded to eight Yb and four Pd atoms to form a mixture of distorted edge, corner, and face-sharing SnYb8Pd4 cuboctahedra. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Yb and two equivalent Pd atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to seven Yb and two equivalent Pd atoms.
DOI: 10.17188/1710085
title: Materials Data on Bi2B3HO8 by Materials Project

description: B3Bi2HO8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.20 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.93 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1710086
title: Materials Data on Ho5Cl11 by Materials Project

description: Ho5Cl11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.68–3.13 Å. In the second Ho site, Ho is bonded to seven Cl atoms to form distorted edge-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.63–2.93 Å. In the third Ho site, Ho is bonded in a 6-coordinate geometry to seven Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.62–3.30 Å. In the fourth Ho site, Ho is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.61–3.01 Å. In the fifth Ho site, Ho is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.65–3.21 Å. In the sixth Ho site, Ho is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.65–2.97 Å. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to three Ho atoms. In the second Cl site, Cl is bonded to four Ho atoms to form distorted corner-sharing ClHo4 trigonal pyramids. In the third Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two Ho atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Ho atoms. In the fifth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Ho atoms. In the sixth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Ho atoms. In the seventh Cl site, Cl is bonded in a 3-coordinate geometry to three Ho atoms. In the eighth Cl site, Cl is bonded in a trigonal planar geometry to three Ho atoms. In the ninth Cl site, Cl is bonded in a distorted T-shaped geometry to three Ho atoms. In the tenth Cl site, Cl is bonded to four Ho atoms to form a mixture of distorted edge and corner-sharing ClHo4 tetrahedra. In the eleventh Cl site, Cl is bonded in a bent 120 degrees geometry to two Ho atoms. In the twelfth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Ho atoms.
DOI: 10.17188/1710087
title: Materials Data on Ca(MnAl3)3 by Materials Project

description: Ca(MnAl3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to six Mn and fourteen Al atoms. There are two shorter (3.41 Å) and four longer (3.44 Å) Ca–Mn bond lengths. There are a spread of Ca–Al bond distances ranging from 3.05–3.37 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Ca and ten Al atoms to form distorted MnCa2Al10 cuboctahedra that share corners with two equivalent AlCa2Mn2Al8 cuboctahedra, corners with eight MnCa2Al10 cuboctahedra, edges with four equivalent MnCa2Mn2Al8 cuboctahedra, faces with two equivalent AlCa2Mn2Al8 cuboctahedra, and faces with four equivalent MnCa2Mn2Al8 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.58–2.76 Å. In the second Mn site, Mn is bonded to two equivalent Ca, two equivalent Mn, and eight Al atoms to form distorted MnCa2Mn2Al8 cuboctahedra that share corners with two equivalent AlCa2Mn2Al8 cuboctahedra, corners with eight MnCa2Al10 cuboctahedra, edges with two equivalent MnCa2Al10 cuboctahedra, edges with two equivalent AlCa2Mn2Al8 cuboctahedra, faces with two equivalent AlCa2Mn2Al8 cuboctahedra, and faces with four MnCa2Al10 cuboctahedra. Both Mn–Mn bond lengths are 2.58 Å. There are a spread of Mn–Al bond distances ranging from 2.53–2.68 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, three Mn, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.96 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Ca, three Mn, and six Al atoms. There are one shorter (2.78 Å) and one longer (2.83 Å) Al–Al bond lengths. In the third Al site, Al is bonded to two equivalent Ca, two equivalent Mn, and eight Al atoms to form distorted AlCa2Mn2Al8 cuboctahedra that share corners with four equivalent AlCa2Mn2Al8 cuboctahedra, corners with six MnCa2Al10 cuboctahedra, edges with four equivalent MnCa2Mn2Al8 cuboctahedra, and faces with six MnCa2Al10 cuboctahedra.
DOI: 10.17188/1710089
title: Materials Data on Li4Co2OF7 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: 10.17188/1710090
title: Materials Data on MnAlO3 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: 10.17188/1710091
title: Materials Data on Na6Mn2As(CO4)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: 10.17188/1710092
title: Materials Data on Be3Bi(RhO2)9 by Materials Project

description: Be3Bi(RhO2)9 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. All Be–O bond lengths are 1.55 Å. There are three inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Rh–O bond distances ranging from 2.04–2.12 Å. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Rh–O bond distances ranging from 2.03–2.12 Å. In the third Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Rh–O bond distances ranging from 2.04–2.13 Å. Bi3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Rh3+ and one Bi3+ atom. In the second O2- site, O2- is bonded to three Rh3+ and one Bi3+ atom to form distorted corner-sharing OBiRh3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Rh3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Rh3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Rh3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Rh3+ atoms.
DOI: 10.17188/1710093
title: Materials Data on Na3Ir by Materials Project

description: Na3Ir is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to four equivalent Ir atoms. All Na–Ir bond lengths are 3.10 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to four equivalent Ir atoms. All Na–Ir bond lengths are 3.16 Å. Ir is bonded to twelve Na atoms to form a mixture of face, edge, and corner-sharing IrNa12 cuboctahedra.
DOI: 10.17188/1710094
title: Materials Data on Al2HPb(CO5)2 by Materials Project

description: (Al2Pb(CO5)2)2H2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen molecules and one Al2Pb(CO5)2 framework. In the Al2Pb(CO5)2 framework, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. Pb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.57 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one C atom. 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 single-bond geometry to one C atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the fifth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Pb and one C atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al and one Pb atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Al, one Pb, and one C atom.
DOI: 10.17188/1710095
title: Materials Data on Mn3BiO8 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: 10.17188/1710097
title: Materials Data on CoPO4 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: 10.17188/1710098
title: Materials Data on TlNiCl3 by Materials Project

description: NiTlCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent Cl1- atoms to form NiCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent NiCl6 octahedra. All Ni–Cl bond lengths are 2.40 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six equivalent NiCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six equivalent NiCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.49 Å) and six longer (3.65 Å) Tl–Cl bond lengths. Cl1- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1710099
title: Materials Data on Ta2NiOs by Materials Project

description: Ta2OsNi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2OsNi ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Os and one Ni atom. The Ta–Os bond length is 2.29 Å. The Ta–Ni bond length is 2.32 Å. Os is bonded in a linear geometry to two equivalent Ta atoms. Ni is bonded in a linear geometry to two equivalent Ta atoms.