cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1187380
title: Materials Data on VIr3 by Materials Project

description: Ir3V is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded to twelve equivalent Ir atoms to form VIr12 cuboctahedra that share corners with twelve equivalent VIr12 cuboctahedra, edges with twenty-four equivalent IrV4Ir8 cuboctahedra, faces with six equivalent VIr12 cuboctahedra, and faces with twelve equivalent IrV4Ir8 cuboctahedra. All V–Ir bond lengths are 2.71 Å. Ir is bonded to four equivalent V and eight equivalent Ir atoms to form distorted IrV4Ir8 cuboctahedra that share corners with twelve equivalent IrV4Ir8 cuboctahedra, edges with eight equivalent VIr12 cuboctahedra, edges with sixteen equivalent IrV4Ir8 cuboctahedra, faces with four equivalent VIr12 cuboctahedra, and faces with fourteen equivalent IrV4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.71 Å.
DOI: 10.17188/1187381
title: Materials Data on RbC by Materials Project

description: RbC crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to five C atoms to form distorted edge-sharing RbC5 square pyramids. There are a spread of Rb–C bond distances ranging from 3.17–3.36 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven C atoms. There are a spread of Rb–C bond distances ranging from 3.13–3.36 Å. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to six Rb and one C atom. The C–C bond length is 1.27 Å. In the second C site, C is bonded in a 7-coordinate geometry to six Rb and one C atom.
DOI: 10.17188/1187382
title: Materials Data on ZnCu2GeSe4 by Materials Project

description: Cu2ZnGeSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent GeSe4 tetrahedra. All Cu–Se bond lengths are 2.41 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent GeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Zn–Se bond lengths are 2.51 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Ge–Se bond lengths are 2.45 Å. Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SeZnCu2Ge tetrahedra.
DOI: 10.17188/1187383
title: Materials Data on NpB2 by Materials Project

description: NpB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Np6+ is bonded to twelve equivalent B3- atoms to form a mixture of face and edge-sharing NpB12 cuboctahedra. All Np–B bond lengths are 2.66 Å. B3- is bonded in a 3-coordinate geometry to six equivalent Np6+ and three equivalent B3- atoms. All B–B bond lengths are 1.76 Å.
DOI: 10.17188/1187384
title: Materials Data on RbNd2CuS4 by Materials Project

description: RbNd2CuS4 crystallizes in the orthorhombic Cmcm 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 3.29–3.83 Å. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with three equivalent NdS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent NdS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Nd–S bond distances ranging from 2.78–2.93 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent NdS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.36 Å) and two longer (2.40 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rb1+ and four equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing SRb2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 3–46°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Nd3+, and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded to two equivalent Rb1+, three equivalent Nd3+, and one Cu1+ atom to form distorted SRb2Nd3Cu octahedra that share corners with six SRb2Nd4 octahedra, edges with seven SRb2Nd4 octahedra, and a faceface with one SRb2Nd3Cu octahedra. The corner-sharing octahedra tilt angles range from 3–68°.
DOI: 10.17188/1187385
title: Materials Data on RbSm2CuS4 by Materials Project

description: RbSm2CuS4 crystallizes in the orthorhombic Cmcm 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 3.26–3.80 Å. Sm3+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with three equivalent SmS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent SmS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Sm–S bond distances ranging from 2.76–2.90 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent SmS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.35 Å) and two longer (2.38 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rb1+ and four equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SRb2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 3–46°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Sm3+, and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded to two equivalent Rb1+, three equivalent Sm3+, and one Cu1+ atom to form distorted SRb2Sm3Cu octahedra that share corners with six SRb2Sm4 octahedra, edges with seven SRb2Sm4 octahedra, and a faceface with one SRb2Sm3Cu octahedra. The corner-sharing octahedra tilt angles range from 3–67°.
DOI: 10.17188/1187386
title: Materials Data on Na2MgInF7 by Materials Project

description: Na2MgInF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.39–2.90 Å. In the second Na1+ site, Na1+ is bonded to seven F1- atoms to form distorted NaF7 pentagonal bipyramids that share corners with two equivalent MgF6 octahedra, corners with two equivalent InF6 octahedra, edges with two equivalent MgF6 octahedra, and edges with two equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Na–F bond distances ranging from 2.25–2.59 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent InF6 octahedra, corners with two equivalent NaF7 pentagonal bipyramids, and edges with two equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Mg–F bond distances ranging from 1.94–2.04 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with four equivalent MgF6 octahedra, corners with two equivalent NaF7 pentagonal bipyramids, and edges with two equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–56°. There are three shorter (2.11 Å) and three longer (2.13 Å) In–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one In3+ atom to form a mixture of edge and corner-sharing FNa3In tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one In3+ atom to form a mixture of edge and corner-sharing FNa3In tetrahedra. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one In3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one In3+ atom.
DOI: 10.17188/1187387
title: Materials Data on NaYb(PS3)2 by Materials Project

description: NaYbP2S6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.91–3.03 Å. Yb3+ is bonded to seven S2- atoms to form distorted edge-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.87–2.98 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.95–1.97 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Yb3+, and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Yb3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Yb3+, and one P4+ atom. In the fourth S2- site, S2- is bonded to one Na1+, two equivalent Yb3+, and one P4+ atom to form distorted edge-sharing SNaYb2P tetrahedra. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to one Yb3+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Yb3+, and one P4+ atom.
DOI: 10.17188/1187388
title: Materials Data on ZrB12 by Materials Project

description: ZrB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Zr–B bond lengths are 2.75 Å. B is bonded in a 7-coordinate geometry to two equivalent Zr and five equivalent B atoms. There is one shorter (1.69 Å) and four longer (1.78 Å) B–B bond length.
DOI: 10.17188/1187389
title: Materials Data on Te2Ir by Materials Project

description: IrTe2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent Te2- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ir–Te bond lengths are 2.70 Å. Te2- is bonded in a 4-coordinate geometry to three equivalent Ir4+ and one Te2- atom. The Te–Te bond length is 3.01 Å.
DOI: 10.17188/1187390
title: Materials Data on Te2Ir by Materials Project

description: IrTe2 is Hydrophilite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.66 Å) and four longer (2.69 Å) Ir–Te bond lengths. Te2- is bonded in a distorted trigonal planar geometry to three equivalent Ir4+ atoms.
DOI: 10.17188/1187391
title: Materials Data on NiAsSe by Materials Project

description: NiAsSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent As1- and three equivalent Se2- atoms to form NiAs3Se3 octahedra that share corners with twelve equivalent NiAs3Se3 octahedra, corners with three equivalent SeNi3As tetrahedra, and corners with three equivalent AsNi3Se trigonal pyramids. The corner-sharing octahedra tilt angles range from 63–64°. All Ni–As bond lengths are 2.42 Å. All Ni–Se bond lengths are 2.46 Å. As1- is bonded to three equivalent Ni3+ and one Se2- atom to form AsNi3Se trigonal pyramids that share corners with three equivalent NiAs3Se3 octahedra, corners with nine equivalent SeNi3As tetrahedra, and corners with six equivalent AsNi3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. The As–Se bond length is 2.49 Å. Se2- is bonded to three equivalent Ni3+ and one As1- atom to form SeNi3As tetrahedra that share corners with three equivalent NiAs3Se3 octahedra, corners with six equivalent SeNi3As tetrahedra, and corners with nine equivalent AsNi3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.
DOI: 10.17188/1187392
title: Materials Data on NiSbSe by Materials Project

description: NiSbSe is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent Sb1- and three equivalent Se2- atoms to form NiSb3Se3 octahedra that share corners with twelve equivalent NiSb3Se3 octahedra, corners with three equivalent SbNi3Se trigonal pyramids, and corners with three equivalent SeNi3Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Ni–Sb bond lengths are 2.58 Å. All Ni–Se bond lengths are 2.49 Å. Sb1- is bonded to three equivalent Ni3+ and one Se2- atom to form distorted SbNi3Se trigonal pyramids that share corners with three equivalent NiSb3Se3 octahedra, corners with six equivalent SbNi3Se trigonal pyramids, and corners with nine equivalent SeNi3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–Se bond length is 2.71 Å. Se2- is bonded to three equivalent Ni3+ and one Sb1- atom to form distorted SeNi3Sb trigonal pyramids that share corners with three equivalent NiSb3Se3 octahedra, corners with six equivalent SeNi3Sb trigonal pyramids, and corners with nine equivalent SbNi3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.
DOI: 10.17188/1187393
title: Materials Data on AsPdS by Materials Project

description: PdAsS crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd4+ is bonded to three equivalent As2- and three equivalent S2- atoms to form PdAs3S3 octahedra that share corners with twelve equivalent PdAs3S3 octahedra, corners with three equivalent AsPd3S tetrahedra, and corners with three equivalent SAsPd3 tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. All Pd–As bond lengths are 2.53 Å. All Pd–S bond lengths are 2.54 Å. As2- is bonded to three equivalent Pd4+ and one S2- atom to form distorted AsPd3S tetrahedra that share corners with three equivalent PdAs3S3 octahedra, corners with six equivalent AsPd3S tetrahedra, and corners with nine equivalent SAsPd3 tetrahedra. The corner-sharing octahedral tilt angles are 76°. The As–S bond length is 2.29 Å. S2- is bonded to three equivalent Pd4+ and one As2- atom to form SAsPd3 tetrahedra that share corners with three equivalent PdAs3S3 octahedra, corners with six equivalent SAsPd3 tetrahedra, and corners with nine equivalent AsPd3S tetrahedra. The corner-sharing octahedral tilt angles are 77°.
DOI: 10.17188/1187394
title: Materials Data on AsPdSe by Materials Project

description: PdAsSe crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd4+ is bonded to three equivalent As2- and three equivalent Se2- atoms to form PdAs3Se3 octahedra that share corners with twelve equivalent PdAs3Se3 octahedra, corners with three equivalent AsPd3Se tetrahedra, and corners with three equivalent SeAsPd3 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Pd–As bond lengths are 2.55 Å. All Pd–Se bond lengths are 2.63 Å. As2- is bonded to three equivalent Pd4+ and one Se2- atom to form distorted AsPd3Se tetrahedra that share corners with three equivalent PdAs3Se3 octahedra, corners with six equivalent AsPd3Se tetrahedra, and corners with nine equivalent SeAsPd3 tetrahedra. The corner-sharing octahedral tilt angles are 77°. The As–Se bond length is 2.47 Å. Se2- is bonded to three equivalent Pd4+ and one As2- atom to form SeAsPd3 tetrahedra that share corners with three equivalent PdAs3Se3 octahedra, corners with six equivalent SeAsPd3 tetrahedra, and corners with nine equivalent AsPd3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°.
DOI: 10.17188/1187395
title: Materials Data on UOs2 by Materials Project

description: UOs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U4+ is bonded in a 12-coordinate geometry to twelve equivalent Os2- atoms. All U–Os bond lengths are 3.12 Å. Os2- is bonded to six equivalent U4+ and six equivalent Os2- atoms to form a mixture of face, edge, and corner-sharing OsU6Os6 cuboctahedra. All Os–Os bond lengths are 2.66 Å.
DOI: 10.17188/1187396
title: Materials Data on SbTePd by Materials Project

description: PdSbTe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd4+ is bonded to three equivalent Sb2- and three equivalent Te2- atoms to form PdSb3Te3 octahedra that share corners with twelve equivalent PdSb3Te3 octahedra, corners with three equivalent SbTePd3 trigonal pyramids, and corners with three equivalent TeSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Pd–Sb bond lengths are 2.73 Å. All Pd–Te bond lengths are 2.78 Å. Sb2- is bonded to three equivalent Pd4+ and one Te2- atom to form SbTePd3 trigonal pyramids that share corners with three equivalent PdSb3Te3 octahedra, corners with six equivalent SbTePd3 trigonal pyramids, and corners with nine equivalent TeSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–Te bond length is 2.91 Å. Te2- is bonded to three equivalent Pd4+ and one Sb2- atom to form TeSbPd3 trigonal pyramids that share corners with three equivalent PdSb3Te3 octahedra, corners with six equivalent TeSbPd3 trigonal pyramids, and corners with nine equivalent SbTePd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.
DOI: 10.17188/1187397
title: Materials Data on SiO2 by Materials Project

description: SiO2 is quartz (beta) structured and crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1187398
title: Materials Data on La(BC)2 by Materials Project

description: LaB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All La–C bond lengths are 2.84 Å. B3+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. There is one shorter (1.54 Å) and two longer (1.62 Å) B–C bond length. C4- is bonded in a 3-coordinate geometry to four equivalent La2+ and three equivalent B3+ atoms.
DOI: 10.17188/1187399
title: Materials Data on Pr(BC)2 by Materials Project

description: PrB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight equivalent C2- atoms. All Pr–C bond lengths are 2.81 Å. B is bonded in a distorted trigonal planar geometry to three equivalent C2- atoms. There is one shorter (1.54 Å) and two longer (1.62 Å) B–C bond length. C2- is bonded in a 3-coordinate geometry to four equivalent Pr4+ and three equivalent B atoms.
DOI: 10.17188/1187400
title: Materials Data on Tb(BC)2 by Materials Project

description: TbB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight equivalent C2- atoms. All Tb–C bond lengths are 2.70 Å. B is bonded in a distorted trigonal planar geometry to three equivalent C2- atoms. There is one shorter (1.53 Å) and two longer (1.61 Å) B–C bond length. C2- is bonded in a 3-coordinate geometry to four equivalent Tb4+ and three equivalent B atoms.
DOI: 10.17188/1187401
title: Materials Data on Er(BC)2 by Materials Project

description: ErB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Er–B bond lengths are 2.72 Å. All Er–C bond lengths are 2.66 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Er and three equivalent C atoms. There is one shorter (1.52 Å) and two longer (1.60 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Er and three equivalent B atoms.
DOI: 10.17188/1187402
title: Materials Data on Tm(BC)2 by Materials Project

description: Tm(BC)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Tm–B bond lengths are 2.71 Å. All Tm–C bond lengths are 2.65 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Tm and three equivalent C atoms. There is one shorter (1.52 Å) and two longer (1.60 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Tm and three equivalent B atoms.
DOI: 10.17188/1187403
title: Materials Data on Lu(BC)2 by Materials Project

description: Lu(BC)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Lu–B bond lengths are 2.69 Å. All Lu–C bond lengths are 2.63 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Lu and three equivalent C atoms. There is one shorter (1.52 Å) and two longer (1.59 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Lu and three equivalent B atoms.
DOI: 10.17188/1187404
title: Materials Data on TaC by Materials Project

description: TaC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta4+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. C4- is bonded to six equivalent Ta4+ atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187405
title: Materials Data on CeNi2B2C by Materials Project

description: CeNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Ce–C bond lengths are 2.57 Å. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CCe4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Ni–B bond lengths are 2.10 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.50 Å. C2- is bonded to four equivalent Ce4+ and two equivalent B3- atoms to form distorted CCe4B2 octahedra that share corners with four equivalent CCe4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CCe4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.