cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1355541
title: Materials Data on ScGa5Co by Materials Project

description: ScCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra. There are eight shorter (2.89 Å) and four longer (2.94 Å) Sc–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.45 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.94 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.94 Å. In the third Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra.
DOI: 10.17188/1355542
title: Materials Data on LiAlPt by Materials Project

description: LiPtAl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to six equivalent Pt and five equivalent Al atoms. All Li–Pt bond lengths are 2.76 Å. There are three shorter (2.41 Å) and two longer (2.71 Å) Li–Al bond lengths. Pt is bonded to six equivalent Li, two equivalent Pt, and six equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing PtLi6Al6Pt2 cuboctahedra. Both Pt–Pt bond lengths are 2.71 Å. All Pt–Al bond lengths are 2.76 Å. Al is bonded in a 11-coordinate geometry to five equivalent Li and six equivalent Pt atoms.
DOI: 10.17188/1355543
title: Materials Data on MnCoSn by Materials Project

description: CoMnSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded in a 5-coordinate geometry to six equivalent Co and five equivalent Sn atoms. All Mn–Co bond lengths are 2.83 Å. There are three shorter (2.52 Å) and two longer (2.58 Å) Mn–Sn bond lengths. Co is bonded in a 8-coordinate geometry to six equivalent Mn, two equivalent Co, and six equivalent Sn atoms. Both Co–Co bond lengths are 2.58 Å. All Co–Sn bond lengths are 2.83 Å. Sn is bonded to five equivalent Mn and six equivalent Co atoms to form a mixture of distorted face and corner-sharing SnMn5Co6 trigonal bipyramids.
DOI: 10.17188/1355544
title: Materials Data on CeGa2Ni by Materials Project

description: CeNiGa2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Ni and ten Ga atoms. All Ce–Ni bond lengths are 3.16 Å. There are a spread of Ce–Ga bond distances ranging from 3.17–3.31 Å. Ni is bonded in a 10-coordinate geometry to four equivalent Ce, one Ni, and five Ga atoms. The Ni–Ni bond length is 2.54 Å. There are a spread of Ni–Ga bond distances ranging from 2.37–2.44 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.51 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce, four equivalent Ni, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.93 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce, four equivalent Ni, and four equivalent Ga atoms.
DOI: 10.17188/1355545
title: Materials Data on AgWS4N by Materials Project

description: (WAgS4)2N2 is I4/mcm-derived structured and crystallizes in the tetragonal I-4 space group. The structure is one-dimensional and consists of two ammonia molecules and two WAgS4 ribbons oriented in the (0, 0, 1) direction. In each WAgS4 ribbon, W6+ is bonded to four equivalent S2- atoms to form WS4 tetrahedra that share edges with two equivalent AgS4 tetrahedra. All W–S bond lengths are 2.22 Å. Ag1+ is bonded to four equivalent S2- atoms to form distorted AgS4 tetrahedra that share edges with two equivalent WS4 tetrahedra. All Ag–S bond lengths are 2.51 Å. S2- is bonded in a distorted L-shaped geometry to one W6+ and one Ag1+ atom.
DOI: 10.17188/1355546
title: Materials Data on Tb2B4C by Materials Project

description: Tb2B4C crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb4+ is bonded in a 2-coordinate geometry to six equivalent B+1.50- and two equivalent C2- atoms. There are four shorter (2.75 Å) and two longer (2.99 Å) Tb–B bond lengths. Both Tb–C bond lengths are 2.43 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to six equivalent Tb4+ and three B+1.50- atoms. There is one shorter (1.78 Å) and two longer (1.88 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a single-bond geometry to two equivalent B+1.50- and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Tb4+ and two equivalent B+1.50- atoms to form distorted edge-sharing CTb4B2 octahedra.
DOI: 10.17188/1355547
title: Materials Data on YbCl3 by Materials Project

description: YbCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one YbCl3 sheet oriented in the (0, 0, 1) direction. Yb3+ is bonded to six Cl1- atoms to form edge-sharing YbCl6 octahedra. There are two shorter (2.72 Å) and four longer (2.77 Å) Yb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Yb3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Yb3+ atoms.
DOI: 10.17188/1355548
title: Materials Data on ErZn2 by Materials Project

description: ErZn2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Er–Zn bond distances ranging from 3.05–3.20 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.89 Å.
DOI: 10.17188/1355549
title: Materials Data on Sc(VGa2)2 by Materials Project

description: Sc(VGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.76 Å) and eight longer (3.19 Å) Sc–Ga bond lengths. V is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both V–V bond lengths are 2.60 Å. All V–Ga bond lengths are 2.68 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent V, and four Ga atoms. There are two shorter (2.60 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent V, and four Ga atoms. Both Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent V, and four Ga atoms. There are one shorter (2.60 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent V, and four Ga atoms. There are two shorter (2.60 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent V, and four Ga atoms. Both Ga–Ga bond lengths are 2.76 Å.
DOI: 10.17188/1355550
title: Materials Data on Dy(TiGa2)2 by Materials Project

description: Dy(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.90 Å) and eight longer (3.32 Å) Dy–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.72 Å. All Ti–Ga bond lengths are 2.80 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Dy, four equivalent Ti, and four Ga atoms. There are two shorter (2.68 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Dy, four equivalent Ti, and four Ga atoms. There are two shorter (2.68 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Dy, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Dy, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Dy, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.68 Å.
DOI: 10.17188/1355551
title: Materials Data on SiPt5Pb by Materials Project

description: Pt5PbSi crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded to eight equivalent Pt+1.20- and four equivalent Pb2+ atoms to form PtPt8Pb4 cuboctahedra that share corners with four equivalent PtPt8Pb4 cuboctahedra, faces with four equivalent PtPt8Pb4 cuboctahedra, and faces with four equivalent PbPt12 cuboctahedra. All Pt–Pt bond lengths are 2.99 Å. All Pt–Pb bond lengths are 2.85 Å. In the second Pt+1.20- site, Pt+1.20- is bonded in a distorted water-like geometry to two equivalent Pt+1.20-, two equivalent Pb2+, and two equivalent Si4+ atoms. Both Pt–Pb bond lengths are 2.99 Å. Both Pt–Si bond lengths are 2.48 Å. Pb2+ is bonded to twelve Pt+1.20- atoms to form PbPt12 cuboctahedra that share corners with four equivalent PbPt12 cuboctahedra, faces with four equivalent PtPt8Pb4 cuboctahedra, and faces with four equivalent PbPt12 cuboctahedra. Si4+ is bonded in a body-centered cubic geometry to eight equivalent Pt+1.20- atoms.
DOI: 10.17188/1355552
title: Materials Data on Rb2MgCl4 by Materials Project

description: Rb2MgCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–3.58 Å. Mg2+ is bonded to six Cl1- atoms to form corner-sharing MgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.52 Å) and four longer (2.53 Å) Mg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Mg2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Mg2+ atom to form distorted ClRb5Mg octahedra that share corners with seventeen ClRb4Mg2 octahedra, edges with eight equivalent ClRb5Mg octahedra, and faces with four equivalent ClRb4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.
DOI: 10.17188/1355553
title: Materials Data on LaTe3 by Materials Project

description: LaTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of four LaTe3 sheets oriented in the (0, 1, 0) direction. La3+ is bonded in a 5-coordinate geometry to five Te1- atoms. There are one shorter (3.21 Å) and four longer (3.30 Å) La–Te bond lengths. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Te1- site, Te1- is bonded in a distorted single-bond geometry to one La3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.07 Å. In the third Te1- site, Te1- is bonded in a distorted square co-planar geometry to four equivalent Te1- atoms.
DOI: 10.17188/1355554
title: Materials Data on Eu2TiO4 by Materials Project

description: Eu2TiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.78 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (2.03 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Eu2+ and two equivalent Ti4+ atoms to form a mixture of distorted corner, edge, and face-sharing OEu4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Eu2+ and one Ti4+ atom to form distorted OEu5Ti octahedra that share corners with seventeen OEu4Ti2 octahedra, edges with eight equivalent OEu5Ti octahedra, and faces with four equivalent OEu4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1355555
title: Materials Data on NpGa5Co by Materials Project

description: NpCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Ga atoms to form NpGa12 cuboctahedra that share corners with four equivalent NpGa12 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra. There are eight shorter (2.94 Å) and four longer (2.98 Å) Np–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.98 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Co, and seven Ga atoms. There are two shorter (2.94 Å) and four longer (2.98 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Co, and seven Ga atoms. There are one shorter (2.61 Å) and two longer (2.94 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Co, and seven Ga atoms. Both Ga–Ga bond lengths are 2.94 Å. In the fifth Ga site, Ga is bonded to four equivalent Np and eight Ga atoms to form GaNp4Ga8 cuboctahedra that share corners with four equivalent GaNp4Ga8 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra.
DOI: 10.17188/1355556
title: Materials Data on Pu2W2C3 by Materials Project

description: Pu2W2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pu4+ is bonded to five C4- atoms to form PuC5 square pyramids that share corners with two equivalent PuC5 square pyramids, corners with seven equivalent WC4 trigonal pyramids, edges with five equivalent PuC5 square pyramids, and edges with three equivalent WC4 trigonal pyramids. There are a spread of Pu–C bond distances ranging from 2.44–2.56 Å. W2+ is bonded to four C4- atoms to form distorted WC4 trigonal pyramids that share corners with seven equivalent PuC5 square pyramids, corners with three equivalent WC4 trigonal pyramids, edges with three equivalent PuC5 square pyramids, and edges with two equivalent WC4 trigonal pyramids. There are a spread of W–C bond distances ranging from 2.05–2.19 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Pu4+ and three equivalent W2+ atoms to form CPu3W3 octahedra that share corners with three equivalent CPu4W2 octahedra and edges with nine CPu3W3 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. In the second C4- site, C4- is bonded to four equivalent Pu4+ and two equivalent W2+ atoms to form a mixture of corner and edge-sharing CPu4W2 octahedra. The corner-sharing octahedra tilt angles range from 15–29°.
DOI: 10.17188/1355557
title: Materials Data on TbFeSi2 by Materials Project

description: TbFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent Fe and ten Si atoms. There are two shorter (3.09 Å) and two longer (3.10 Å) Tb–Fe bond lengths. There are a spread of Tb–Si bond distances ranging from 3.04–3.13 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Si atoms. There are two shorter (2.24 Å) and two longer (2.27 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Tb and three Si atoms. There are two shorter (2.35 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Fe, and one Si atom.
DOI: 10.17188/1355558
title: Materials Data on Sr2Cu(OF)2 by Materials Project

description: Sr2Cu(OF)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.66 Å. All Sr–F bond lengths are 2.50 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with two equivalent OSr4Cu2 octahedra, corners with twelve equivalent FSr4 tetrahedra, edges with two equivalent OSr4Cu2 octahedra, edges with two equivalent FSr4 tetrahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to four equivalent Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve equivalent OSr4Cu2 octahedra, corners with four equivalent FSr4 tetrahedra, edges with two equivalent OSr4Cu2 octahedra, and edges with four equivalent FSr4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–67°.
DOI: 10.17188/1355559
title: Materials Data on Tm2Mo2C3 by Materials Project

description: Tm2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded to five C4- atoms to form a mixture of corner and edge-sharing TmC5 square pyramids. There are a spread of Tm–C bond distances ranging from 2.41–2.50 Å. Mo3+ is bonded in a distorted see-saw-like geometry to four C4- atoms. There are a spread of Mo–C bond distances ranging from 2.06–2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Tm3+ and three equivalent Mo3+ atoms to form CTm3Mo3 octahedra that share corners with three equivalent CTm4Mo2 octahedra and edges with nine CTm3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. In the second C4- site, C4- is bonded to four equivalent Tm3+ and two equivalent Mo3+ atoms to form a mixture of corner and edge-sharing CTm4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 10–27°.
DOI: 10.17188/1355560
title: Materials Data on LuAlGe by Materials Project

description: LuAlGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Lu–Al bond lengths are 3.14 Å. There are a spread of Lu–Ge bond distances ranging from 2.89–3.05 Å. Al is bonded in a 4-coordinate geometry to four equivalent Lu and four equivalent Ge atoms. All Al–Ge bond lengths are 2.70 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Al atoms.
DOI: 10.17188/1355561
title: Materials Data on Cu2WSe4 by Materials Project

description: Cu2WSe4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. W6+ is bonded to four equivalent Se2- atoms to form WSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra. All W–Se bond lengths are 2.37 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent WSe4 tetrahedra and corners with four equivalent CuSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. Se2- is bonded in a trigonal non-coplanar geometry to one W6+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1355562
title: Materials Data on MnCu2SiTe4 by Materials Project

description: MnCu2SiTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent SiTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Mn–Te bond lengths are 2.73 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra, corners with four equivalent CuTe4 tetrahedra, and corners with four equivalent SiTe4 tetrahedra. All Cu–Te bond lengths are 2.58 Å. Si4+ is bonded to four equivalent Te2- atoms to form SiTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Si–Te bond lengths are 2.57 Å. Te2- is bonded to one Mn2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing TeMnCu2Si tetrahedra.
DOI: 10.17188/1355563
title: Materials Data on EuBrO2 by Materials Project

description: EuO2Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Eu is bonded in a 6-coordinate geometry to six O and three equivalent Br atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.39 Å. There are one shorter (3.30 Å) and two longer (3.32 Å) Eu–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Eu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Eu atoms. Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Eu atoms.
DOI: 10.17188/1355564
title: Materials Data on NdSi2Rh by Materials Project

description: NdRhSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to four equivalent Rh and ten Si atoms. All Nd–Rh bond lengths are 3.26 Å. There are a spread of Nd–Si bond distances ranging from 3.19–3.24 Å. Rh is bonded in a 5-coordinate geometry to four equivalent Nd and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.36–2.43 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to six equivalent Nd, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Rh atoms.
DOI: 10.17188/1355565
title: Materials Data on Ce2C(NO)2 by Materials Project

description: Ce2C(NO)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four equivalent O2- atoms. All Ce–N bond lengths are 2.69 Å. There are three shorter (2.34 Å) and one longer (2.36 Å) Ce–O bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one C4+ atom. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.