cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723959
title: Materials Data on Gd2W4O15 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: 10.17188/1723960
title: Materials Data on IrPd by Materials Project

description: PdIr is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ir and six equivalent Pd atoms to form IrIr6Pd6 cuboctahedra that share corners with twelve IrIr6Pd6 cuboctahedra, edges with twelve IrIr6Pd6 cuboctahedra, edges with twelve equivalent PdIr6Pd6 cuboctahedra, faces with six equivalent IrIr6Pd6 cuboctahedra, and faces with twelve equivalent PdIr6Pd6 cuboctahedra. All Ir–Ir bond lengths are 2.76 Å. All Ir–Pd bond lengths are 2.76 Å. In the second Ir site, Ir is bonded to six equivalent Ir and six Pd atoms to form IrIr6Pd6 cuboctahedra that share corners with five equivalent PdIr6Pd10 cuboctahedra, corners with twelve IrIr6Pd6 cuboctahedra, edges with ten PdIr6Pd6 cuboctahedra, edges with twelve IrIr6Pd6 cuboctahedra, faces with six equivalent IrIr6Pd6 cuboctahedra, and faces with fifteen PdIr6Pd6 cuboctahedra. All Ir–Ir bond lengths are 2.76 Å. All Ir–Pd bond lengths are 2.76 Å. In the third Ir site, Ir is bonded to six equivalent Ir and six Pd atoms to form IrIr6Pd6 cuboctahedra that share corners with five equivalent PdIr6Pd10 cuboctahedra, corners with twelve IrIr6Pd6 cuboctahedra, edges with ten PdIr6Pd6 cuboctahedra, edges with twelve IrIr6Pd6 cuboctahedra, faces with six equivalent IrIr6Pd6 cuboctahedra, and faces with fifteen PdIr6Pd6 cuboctahedra. All Ir–Ir bond lengths are 2.76 Å. All Ir–Pd bond lengths are 2.76 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Ir and six equivalent Pd atoms to form PdIr6Pd6 cuboctahedra that share corners with twelve PdIr6Pd6 cuboctahedra, edges with twelve IrIr6Pd6 cuboctahedra, edges with twelve PdIr6Pd6 cuboctahedra, faces with six equivalent PdIr6Pd6 cuboctahedra, and faces with twelve IrIr6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.76 Å. In the second Pd site, Pd is bonded to six Ir and ten equivalent Pd atoms to form PdIr6Pd10 cuboctahedra that share corners with ten IrIr6Pd6 cuboctahedra, corners with twelve PdIr6Pd6 cuboctahedra, edges with eight IrIr6Pd6 cuboctahedra, edges with sixteen PdIr6Pd6 cuboctahedra, faces with sixteen equivalent PdIr6Pd10 cuboctahedra, and faces with eighteen IrIr6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.76–5.52 Å.
DOI: 10.17188/1723961
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.00–3.25 Å. In the second Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.96–3.13 Å. In the third Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.87–3.41 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ and two equivalent Se2- atoms. There are one shorter (2.76 Å) and one longer (2.78 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 tetrahedra. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ and two equivalent Se2- atoms. In the fifth Se2- site, Se2- is bonded to four Ce4+ atoms to form distorted corner-sharing SeCe4 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ce4+ atoms.
DOI: 10.17188/1723962
title: Materials Data on Rb2Mn(Cl2O)2 by Materials Project

description: Rb2Mn(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to two equivalent O and eight Cl atoms. There are one shorter (3.18 Å) and one longer (3.55 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.37–3.69 Å. Mn is bonded in a distorted octahedral geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 1.73 Å. All Mn–Cl bond lengths are 2.37 Å. O is bonded in a single-bond geometry to two equivalent Rb and one Mn atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to four equivalent Rb and one Mn atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Mn atom.
DOI: 10.17188/1723963
title: Materials Data on TaCr3(CuS4)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: 10.17188/1723964
title: Materials Data on HgC4Br3N by Materials Project

description: HgBr2C4NBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four mercuric bromide molecules; two C4NBr clusters; and two C4NBr ribbons oriented in the (0, 0, 1) direction. In each C4NBr cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Br1- atom. The C–C bond length is 1.26 Å. The C–Br bond length is 1.79 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.30 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–N bond length is 1.28 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a single-bond geometry to one C1+ atom. In each C4NBr ribbon, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.25 Å. The C–N bond length is 1.25 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.81 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.24 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 2.60 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a linear geometry to two C1+ atoms.
DOI: 10.17188/1723965
title: Materials Data on Ba3Mo2(NO3)2 by Materials Project

description: Ba3Mo2(NO3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one N3- and nine equivalent O2- atoms. The Ba–N bond length is 2.69 Å. There are three shorter (2.79 Å) and six longer (3.12 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.81 Å. Mo6+ is bonded in a tetrahedral geometry to one N3- and three equivalent O2- atoms. The Mo–N bond length is 1.75 Å. All Mo–O bond lengths are 1.86 Å. N3- is bonded in a distorted linear geometry to one Ba2+ and one Mo6+ atom. O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Mo6+ atom.
DOI: 10.17188/1723966
title: Materials Data on Mg8V5O16 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: 10.17188/1723968
title: Materials Data on S5N3 by Materials Project

description: N3S5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 638-50-6 molecules. there are two inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a bent 150 degrees geometry to two equivalent S+0.40- atoms. Both N–S bond lengths are 1.59 Å. In the second N+0.67+ site, N+0.67+ is bonded in a bent 150 degrees geometry to two S+0.40- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. There are three inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to one N+0.67+ and one S+0.40- atom. The S–S bond length is 2.09 Å. In the second S+0.40- site, S+0.40- is bonded in a water-like geometry to two equivalent S+0.40- atoms. In the third S+0.40- site, S+0.40- is bonded in a bent 120 degrees geometry to two N+0.67+ atoms.
DOI: 10.17188/1723969
title: Materials Data on Ag3AsO4 by Materials Project

description: Ag3AsO4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.45 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ag1+ and one As5+ atom to form corner-sharing OAg3As tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra.
DOI: 10.17188/1723970
title: Materials Data on Ca2TiRuO6 by Materials Project

description: Ca2TiRuO6 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 2.35–2.71 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Ru–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ti4+, and one Ru4+ atom to form distorted corner-sharing OCa2TiRu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Ru4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Ru4+ atom.
DOI: 10.17188/1723971
title: Materials Data on NpH3 by Materials Project

description: NpH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Np3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Np–H bond distances ranging from 2.14–2.43 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal non-coplanar geometry to three equivalent Np3+ atoms. In the second H1- site, H1- is bonded to four equivalent Np3+ atoms to form a mixture of distorted corner, edge, and face-sharing HNp4 tetrahedra. In the third H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Np3+ atoms.
DOI: 10.17188/1723972
title: Materials Data on NaNbS6 by Materials Project

description: NaNbS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Na–S bond distances ranging from 2.98–3.39 Å. Nb5+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Nb–S bond distances ranging from 2.51–2.75 Å. There are six inequivalent S1- sites. In the first S1- site, S1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb5+, and one S1- atom. The S–S bond length is 2.08 Å. In the second S1- site, S1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one S1- atom. The S–S bond length is 2.07 Å. In the third S1- site, S1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb5+, and one S1- atom. In the fourth S1- site, S1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one S1- atom. In the fifth S1- site, S1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one S1- atom. The S–S bond length is 2.06 Å. In the sixth S1- site, S1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb5+, and one S1- atom.
DOI: 10.17188/1723973
title: Materials Data on Ta3C2 by Materials Project

description: Ta3C2 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Ta2C sheets oriented in the (0, 0, 1) direction and two Ta4C3 sheets oriented in the (0, 0, 1) direction. In each Ta2C sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.18 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.21 Å. C is bonded to six Ta atoms to form edge-sharing CTa6 octahedra. In each Ta4C3 sheet, there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.18 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.17 Å. In the third Ta site, Ta is bonded to six C atoms to form a mixture of edge and corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.22 Å) and three longer (2.25 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded to six C atoms to form a mixture of edge and corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.22 Å) and three longer (2.25 Å) Ta–C bond lengths. There are three inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1723974
title: Materials Data on Li2NiO2F 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: 10.17188/1723975
title: Materials Data on La2MgS4 by Materials Project

description: MgLa2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six LaS6 octahedra and edges with three LaS6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–S bond distances ranging from 2.42–2.49 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six S2- atoms to form LaS6 octahedra that share corners with four equivalent LaS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four LaS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are four shorter (2.87 Å) and two longer (2.92 Å) La–S bond lengths. In the second La3+ site, La3+ is bonded to six S2- atoms to form LaS6 octahedra that share corners with eight LaS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent LaS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of La–S bond distances ranging from 2.86–2.97 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three La3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three La3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three La3+ atoms to form distorted corner-sharing SLa3Mg tetrahedra.
DOI: 10.17188/1723976
title: Materials Data on Li4CoO4 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: 10.17188/1723977
title: Materials Data on U2Si3Pd by Materials Project

description: U2PdSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a distorted q4 geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.96–3.06 Å. In the second U5+ site, U5+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of U–Si bond distances ranging from 2.98–3.17 Å. Pd2+ is bonded in a trigonal planar geometry to three Si4- atoms. All Pd–Si bond lengths are 2.42 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U5+ and three Si4- atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to six U5+, two equivalent Pd2+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 1-coordinate geometry to six U5+, one Pd2+, and two equivalent Si4- atoms.
DOI: 10.17188/1723979
title: Materials Data on V2O5 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: 10.17188/1723980
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent N3- atoms to form CrN6 octahedra that share corners with eight equivalent CrN6 octahedra, corners with six equivalent NCr3N tetrahedra, and edges with two equivalent CrN6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are four shorter (2.04 Å) and two longer (2.05 Å) Cr–N bond lengths. N3- is bonded to three equivalent Cr6+ and one N3- atom to form distorted NCr3N tetrahedra that share corners with three equivalent CrN6 octahedra, corners with thirteen equivalent NCr3N tetrahedra, and an edgeedge with one NCr3N tetrahedra. The corner-sharing octahedral tilt angles are 66°. The N–N bond length is 1.35 Å.
DOI: 10.17188/1723982
title: Materials Data on PbS by Materials Project

description: PbS crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five S2- atoms to form distorted PbS5 square pyramids that share corners with four equivalent PbS6 pentagonal pyramids, corners with two equivalent PbS5 square pyramids, corners with four equivalent PbS4 tetrahedra, edges with two equivalent PbS6 pentagonal pyramids, edges with two equivalent PbS5 square pyramids, and a faceface with one PbS5 square pyramid. There are a spread of Pb–S bond distances ranging from 2.81–3.14 Å. In the second Pb2+ site, Pb2+ is bonded to four S2- atoms to form distorted PbS4 tetrahedra that share corners with eight equivalent PbS5 square pyramids, corners with two equivalent PbS4 tetrahedra, and edges with two equivalent PbS6 pentagonal pyramids. There are two shorter (2.81 Å) and two longer (2.89 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 pentagonal pyramids that share corners with eight equivalent PbS5 square pyramids, edges with four equivalent PbS5 square pyramids, edges with two equivalent PbS4 tetrahedra, and faces with two equivalent PbS6 pentagonal pyramids. There are two shorter (2.91 Å) and four longer (3.13 Å) Pb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ atoms to form distorted SPb5 trigonal bipyramids that share corners with four equivalent SPb6 pentagonal pyramids, corners with two equivalent SPb5 trigonal bipyramids, edges with two equivalent SPb6 pentagonal pyramids, edges with two equivalent SPb5 trigonal bipyramids, and a faceface with one SPb5 trigonal bipyramid. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third S2- site, S2- is bonded to six Pb2+ atoms to form distorted SPb6 pentagonal pyramids that share corners with eight equivalent SPb5 trigonal bipyramids, edges with four equivalent SPb5 trigonal bipyramids, and faces with two equivalent SPb6 pentagonal pyramids.
DOI: 10.17188/1723984
title: Materials Data on TiMn3O8 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: 10.17188/1723985
title: Materials Data on Rb2Cd2O3 by Materials Project

description: Rb2Cd2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.33 Å. Cd2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing CdO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to four equivalent Rb1+ and two equivalent Cd2+ atoms to form corner-sharing ORb4Cd2 octahedra. The corner-sharing octahedral tilt angles are 59°.
DOI: 10.17188/1723986
title: Materials Data on B4MoRu2 by Materials Project

description: MoRu2B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mo2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. There are eight shorter (2.42 Å) and four longer (2.55 Å) Mo–B bond lengths. Ru2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Ru–B bond distances ranging from 2.21–2.29 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to two equivalent Mo2+, five equivalent Ru2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.82 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Mo2+, two equivalent Ru2+, and three B+1.50- atoms. The B–B bond length is 1.85 Å.