cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743573
title: Materials Data on SrCa(CuO2)2 by Materials Project

description: SrCa(CuO2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SrO7 pentagonal bipyramids, edges with two equivalent SrO7 pentagonal bipyramids, edges with four equivalent CaO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.42–2.65 Å. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four equivalent CaO7 pentagonal bipyramids, edges with two equivalent CaO7 pentagonal bipyramids, edges with four equivalent SrO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.38–2.64 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three Cu2+ atoms to form OSr2Cu3 trigonal bipyramids that share corners with seven OSrCa4Cu octahedra, corners with four equivalent OSr2Cu3 trigonal bipyramids, edges with two equivalent OCa2Cu3 trigonal bipyramids, and faces with two equivalent OSr4CaCu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form OCa2Cu3 trigonal bipyramids that share corners with seven OSrCa4Cu octahedra, corners with four equivalent OCa2Cu3 trigonal bipyramids, edges with two equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSrCa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the third O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Cu2+ atom to form distorted OSrCa4Cu octahedra that share corners with four equivalent OSrCa4Cu octahedra, corners with seven OSr2Cu3 trigonal bipyramids, edges with eight OSrCa4Cu octahedra, and faces with two equivalent OCa2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Cu2+ atom to form distorted OSr4CaCu octahedra that share corners with four equivalent OSr4CaCu octahedra, corners with seven OSr2Cu3 trigonal bipyramids, edges with eight OSrCa4Cu octahedra, and faces with two equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°.
DOI: 10.17188/1743575
title: Materials Data on Sc2TlCu3S5 by Materials Project

description: Sc2Cu3TlS5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one ScS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four equivalent ScS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Sc–S bond distances ranging from 2.54–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent ScS6 octahedra, corners with four CuS4 tetrahedra, edges with three equivalent ScS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are three shorter (2.31 Å) and one longer (2.48 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with four equivalent ScS6 octahedra. There are two shorter (2.32 Å) and two longer (2.42 Å) Cu–S bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Sc3+, two equivalent Cu1+, and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Sc3+, two equivalent Cu1+, and one Tl1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sc3+, three Cu1+, and two equivalent Tl1+ atoms.
DOI: 10.17188/1743576
title: Materials Data on TiGaCu2 by Materials Project

description: TiCu2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiCu2Ga ribbons oriented in the (0, 1, 0) direction. Ti is bonded in a linear geometry to two equivalent Cu atoms. Both Ti–Cu bond lengths are 2.56 Å. Cu is bonded in a linear geometry to one Ti and one Ga atom. The Cu–Ga bond length is 2.43 Å. Ga is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1743577
title: Materials Data on Sm3InS6 by Materials Project

description: Sm3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–2.96 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.84–3.12 Å. In the third Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent SmS7 pentagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.80–2.96 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent SmS7 pentagonal bipyramids. There are two shorter (2.62 Å) and four longer (2.66 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.53 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second S2- site, S2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SSm3In2 trigonal bipyramids that share corners with five SSm3In2 trigonal bipyramids, corners with three equivalent SSm3In trigonal pyramids, edges with four equivalent SSm4In square pyramids, and edges with three SSm5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to four Sm3+ and one In3+ atom to form distorted SSm4In square pyramids that share a cornercorner with one SSm4In square pyramid, corners with four equivalent SSm5 trigonal bipyramids, corners with two equivalent SSm3In trigonal pyramids, edges with two equivalent SSm4In square pyramids, and edges with five SSm3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Sm3+ and one In3+ atom to form distorted SSm3In trigonal pyramids that share corners with two equivalent SSm4In square pyramids, corners with five SSm3In2 trigonal bipyramids, corners with three equivalent SSm3In trigonal pyramids, and a faceface with one SSm5 trigonal bipyramid. In the sixth S2- site, S2- is bonded to five Sm3+ atoms to form distorted SSm5 trigonal bipyramids that share corners with four equivalent SSm4In square pyramids, a cornercorner with one SSm3In2 trigonal bipyramid, corners with two equivalent SSm3In trigonal pyramids, an edgeedge with one SSm4In square pyramid, edges with four SSm3In2 trigonal bipyramids, and a faceface with one SSm3In trigonal pyramid.
DOI: 10.17188/1743578
title: Materials Data on NaFeRuO4 by Materials Project

description: NaRuFeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.67 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent FeO6 octahedra and edges with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ru–O bond distances ranging from 1.98–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent RuO6 octahedra and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 2.01–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Ru4+, and two equivalent Fe3+ atoms to form distorted ONa2Fe2Ru trigonal bipyramids that share corners with four equivalent ONa2Fe3 square pyramids, corners with four equivalent ONa2Fe2Ru trigonal bipyramids, and edges with three equivalent ONa2Fe3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Fe3+ atoms to form distorted ONa2Fe3 square pyramids that share corners with four equivalent ONa2Fe2Ru trigonal bipyramids, edges with four equivalent ONa2Fe3 square pyramids, and edges with three equivalent ONa2Fe2Ru trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Ru4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Ru4+ atoms.
DOI: 10.17188/1743579
title: Materials Data on Si2AgN3 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: 10.17188/1743581
title: Materials Data on Hf8Ni4N by Materials Project

description: Hf8Ni4N crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent N atoms. There are two shorter (2.73 Å) and two longer (3.14 Å) Hf–Ni bond lengths. Both Hf–N bond lengths are 2.25 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four Ni atoms. There are two shorter (2.64 Å) and two longer (3.06 Å) Hf–Ni bond lengths. In the third Hf site, Hf is bonded in a distorted single-bond geometry to four Ni and one N atom. There are a spread of Hf–Ni bond distances ranging from 2.67–3.10 Å. The Hf–N bond length is 2.23 Å. In the fourth Hf site, Hf is bonded in a 6-coordinate geometry to six Ni atoms. There are four shorter (2.68 Å) and two longer (2.69 Å) Hf–Ni bond lengths. In the fifth Hf site, Hf is bonded in a 6-coordinate geometry to six Ni atoms. There are two shorter (2.72 Å) and four longer (2.73 Å) Hf–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to nine Hf atoms. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Hf atoms. N is bonded to six Hf atoms to form corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 37°.
DOI: 10.17188/1743582
title: Materials Data on CoBH18N6(ClF2)2 by Materials Project

description: Co(NH3)6BF4Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, eight hydrochloric acid molecules, and four BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1743584
title: Materials Data on V(CO3)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: 10.17188/1743586
title: Materials Data on RbEuGeS4 by Materials Project

description: RbEuGeS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.46–3.68 Å. Eu3+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with two equivalent EuS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, edges with two equivalent EuS7 pentagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Eu–S bond distances ranging from 2.91–3.05 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one EuS7 pentagonal bipyramid and edges with three equivalent EuS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.20–2.24 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Rb1+, one Eu3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SRb3EuGe trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Eu3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Eu3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to one Rb1+, two equivalent Eu3+, and one Ge4+ atom.
DOI: 10.17188/1743587
title: Materials Data on ScPaO4 by Materials Project

description: PaScO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.28 Å. Sc3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sc–O bond lengths are 2.27 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Sc3+ atoms to form a mixture of edge and corner-sharing OSc2Pa2 tetrahedra.
DOI: 10.17188/1743588
title: Materials Data on Ce6Mg23As by Materials Project

description: Mg23Ce6As 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 ten Mg and three equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.47 Å. All Mg–Ce bond lengths are 3.54 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with four equivalent MgCe4Mg8 cuboctahedra, edges with two equivalent AsCe6 octahedra, and faces with eight equivalent MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.97 Å. All Mg–Ce bond lengths are 3.69 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 Ce atoms. All Mg–Mg bond lengths are 3.18 Å. All Mg–Ce bond lengths are 3.57 Å. Ce is bonded in a single-bond geometry to twelve Mg and one As atom. The Ce–As bond length is 2.98 Å. As is bonded to six equivalent Ce atoms to form AsCe6 octahedra that share edges with twelve equivalent MgCe4Mg8 cuboctahedra.
DOI: 10.17188/1743589
title: Materials Data on MnCoCuSn by Materials Project

description: CoCuMnSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Co, four equivalent Cu, and six equivalent Sn atoms. All Mn–Co bond lengths are 2.63 Å. All Mn–Cu bond lengths are 2.63 Å. All Mn–Sn bond lengths are 3.04 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Co–Sn bond lengths are 2.63 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.63 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn, four equivalent Co, and four equivalent Cu atoms.
DOI: 10.17188/1743590
title: Materials Data on Ag6Ge(S2Cl)2 by Materials Project

description: Ag6Ge(S2Cl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two Cl1- atoms. Both Ag–S bond lengths are 2.54 Å. There are one shorter (2.56 Å) and one longer (2.95 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to three S2- and two equivalent Cl1- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.92 Å. There are one shorter (2.66 Å) and one longer (3.29 Å) Ag–Cl bond lengths. In the third Ag1+ site, Ag1+ is bonded to four S2- and two equivalent Cl1- atoms to form distorted AgS4Cl2 octahedra that share edges with two equivalent AgS4Cl2 octahedra and edges with two equivalent GeS4 tetrahedra. There are two shorter (2.55 Å) and two longer (3.18 Å) Ag–S bond lengths. Both Ag–Cl bond lengths are 3.06 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) Ag–S bond lengths. There are one shorter (2.72 Å) and one longer (3.19 Å) Ag–Cl bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share edges with two equivalent AgS4Cl2 octahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ag1+ and one Ge4+ atom. In the second S2- site, S2- is bonded to four Ag1+ and one Ge4+ atom to form distorted corner-sharing SAg4Ge square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to five Ag1+ atoms.
DOI: 10.17188/1743591
title: Materials Data on TlBiTeSe by Materials Project

description: TlBiTeSe is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Tl1+ is bonded to two equivalent Te2- and four equivalent Se2- atoms to form TlTe2Se4 octahedra that share corners with six equivalent TlTe2Se4 octahedra, edges with four equivalent TlTe2Se4 octahedra, and edges with eight equivalent BiTe4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Tl–Te bond lengths are 3.11 Å. All Tl–Se bond lengths are 3.19 Å. Bi3+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form BiTe4Se2 octahedra that share corners with six equivalent BiTe4Se2 octahedra, edges with four equivalent BiTe4Se2 octahedra, and edges with eight equivalent TlTe2Se4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.19 Å. Both Bi–Se bond lengths are 3.11 Å. Te2- is bonded to two equivalent Tl1+ and four equivalent Bi3+ atoms to form TeTl2Bi4 octahedra that share corners with six equivalent TeTl2Bi4 octahedra, edges with four equivalent TeTl2Bi4 octahedra, and edges with eight equivalent SeTl4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. Se2- is bonded to four equivalent Tl1+ and two equivalent Bi3+ atoms to form SeTl4Bi2 octahedra that share corners with six equivalent SeTl4Bi2 octahedra, edges with four equivalent SeTl4Bi2 octahedra, and edges with eight equivalent TeTl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1743592
title: Materials Data on CaSi4WO10 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: 10.17188/1743593
title: Materials Data on Ba3LaIr2O9 by Materials Project

description: Ba3LaIr2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent LaO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (3.01 Å) and six longer (3.03 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LaO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.37 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All La–O bond lengths are 2.33 Å. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.97 Å) and three longer (2.07 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one La3+, and one Ir+4.50+ atom.
DOI: 10.17188/1743594
title: Materials Data on Nb(BMo)2 by Materials Project

description: Nb(MoB)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nb2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Nb–B bond lengths are 2.49 Å. Mo2+ is bonded in a distorted hexagonal planar geometry to six equivalent B3- atoms. There are four shorter (2.39 Å) and two longer (2.47 Å) Mo–B bond lengths. B3- is bonded in a 9-coordinate geometry to two equivalent Nb2+, six equivalent Mo2+, and one B3- atom. The B–B bond length is 1.89 Å.
DOI: 10.17188/1743595
title: Materials Data on WCl3O 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