cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275449
title: Materials Data on Nd3NCl6 by Materials Project

description: Nd3NCl6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3- and seven Cl1- atoms. The Nd–N bond length is 2.26 Å. There are a spread of Nd–Cl bond distances ranging from 2.79–3.15 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3- and six Cl1- atoms. The Nd–N bond length is 2.32 Å. There are a spread of Nd–Cl bond distances ranging from 2.80–3.02 Å. In the third Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Cl1- atoms. Both Nd–N bond lengths are 2.38 Å. There are a spread of Nd–Cl bond distances ranging from 2.78–3.23 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with three equivalent ClNd4 tetrahedra, an edgeedge with one NNd4 tetrahedra, and an edgeedge with one ClNd4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Nd3+ atoms. In the sixth Cl1- site, Cl1- is bonded to four Nd3+ atoms to form distorted ClNd4 tetrahedra that share corners with three equivalent NNd4 tetrahedra, an edgeedge with one NNd4 tetrahedra, and an edgeedge with one ClNd4 tetrahedra.
DOI: 10.17188/1275450
title: Materials Data on ZrTiSe4 by Materials Project

description: ZrTiSe4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one ZrTiSe4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share edges with two equivalent ZrSe6 octahedra and edges with four equivalent TiSe6 octahedra. All Zr–Se bond lengths are 2.69 Å. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share edges with two equivalent TiSe6 octahedra and edges with four equivalent ZrSe6 octahedra. There are four shorter (2.59 Å) and two longer (2.60 Å) Ti–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Zr4+ and one Ti4+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Zr4+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1275452
title: Materials Data on K(Sn3Au2)2 by Materials Project

description: K(Au2Sn3)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to eight Au and six Sn atoms. There are four shorter (3.68 Å) and four longer (3.73 Å) K–Au bond lengths. There are four shorter (3.62 Å) and two longer (3.64 Å) K–Sn bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to two equivalent K, one Au, and six Sn atoms. The Au–Au bond length is 2.96 Å. There are two shorter (2.84 Å) and four longer (2.93 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to two equivalent K, one Au, and six Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.85–2.91 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to one K and four Au atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to one K, four Au, and one Sn atom. The Sn–Sn bond length is 2.99 Å.
DOI: 10.17188/1275453
title: Materials Data on Yb4Ge6Rh7 by Materials Project

description: Yb4Rh7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Yb is bonded to six equivalent Rh and six equivalent Ge atoms to form YbGe6Rh6 cuboctahedra that share corners with twelve equivalent YbGe6Rh6 cuboctahedra, faces with six equivalent YbGe6Rh6 cuboctahedra, and faces with two equivalent RhGe6 octahedra. All Yb–Rh bond lengths are 2.95 Å. All Yb–Ge bond lengths are 3.01 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Ge atoms to form RhGe6 octahedra that share faces with eight equivalent YbGe6Rh6 cuboctahedra. All Rh–Ge bond lengths are 2.67 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.57 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb and five Rh atoms.
DOI: 10.17188/1275454
title: Materials Data on Dy2Zn17 by Materials Project

description: Dy2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.14–3.46 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.09–3.40 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two Dy and ten Zn atoms to form distorted ZnDy2Zn10 cuboctahedra that share corners with twenty-four ZnDy2Zn10 cuboctahedra, edges with five ZnDy3Zn9 cuboctahedra, and faces with twenty-one ZnDy2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the second Zn site, Zn is bonded to two equivalent Dy and ten Zn atoms to form ZnDy2Zn10 cuboctahedra that share corners with twenty-two ZnDy3Zn9 cuboctahedra, edges with ten ZnDy3Zn9 cuboctahedra, and faces with eighteen ZnDy2Zn10 cuboctahedra. There are four shorter (2.64 Å) and two longer (2.74 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to three Dy and nine Zn atoms to form distorted ZnDy3Zn9 cuboctahedra that share corners with twenty-three ZnDy3Zn9 cuboctahedra, edges with ten ZnDy3Zn9 cuboctahedra, and faces with twenty ZnDy2Zn10 cuboctahedra. There are two shorter (2.54 Å) and one longer (2.88 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to one Dy and thirteen Zn atoms. The Zn–Zn bond length is 2.61 Å.
DOI: 10.17188/1275455
title: Materials Data on Np(NiGe)2 by Materials Project

description: Np(NiGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All Np–Ni bond lengths are 3.21 Å. All Np–Ge bond lengths are 3.12 Å. Ni is bonded to four equivalent Np and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing NiNp4Ge4 tetrahedra. All Ni–Ge bond lengths are 2.36 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Np, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.52 Å.
DOI: 10.17188/1275456
title: Materials Data on Sc3IrC4 by Materials Project

description: Sc3IrC4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight C+3.50- atoms to form ScC8 hexagonal bipyramids that share corners with eight CSc5IrC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. There are four shorter (2.41 Å) and four longer (2.47 Å) Sc–C bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C+3.50- atoms. There are two shorter (2.34 Å) and four longer (2.41 Å) Sc–C bond lengths. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C+3.50- atoms. There are two shorter (2.35 Å) and four longer (2.40 Å) Sc–C bond lengths. Ir5+ is bonded in a square co-planar geometry to four C+3.50- atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Ir–C bond lengths. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded to five Sc3+, one Ir5+, and one C+3.50- atom to form distorted CSc5IrC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen CSc5IrC pentagonal bipyramids, edges with five CSc5IrC pentagonal bipyramids, and faces with three CSc5IrC pentagonal bipyramids. The C–C bond length is 1.45 Å. In the second C+3.50- site, C+3.50- is bonded to five Sc3+, one Ir5+, and one C+3.50- atom to form distorted CSc5IrC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen CSc5IrC pentagonal bipyramids, edges with five CSc5IrC pentagonal bipyramids, and faces with three CSc5IrC pentagonal bipyramids. The C–C bond length is 1.45 Å.
DOI: 10.17188/1275457
title: Materials Data on Tl2CdSnTe4 by Materials Project

description: CdTl2SnTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share edges with two equivalent SnTe4 tetrahedra. All Cd–Te bond lengths are 2.91 Å. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Te2- atoms. Both Tl–Tl bond lengths are 3.65 Å. There are four shorter (3.63 Å) and four longer (3.71 Å) Tl–Te bond lengths. Sn4+ is bonded to four equivalent Te2- atoms to form SnTe4 tetrahedra that share edges with two equivalent CdTe4 tetrahedra. All Sn–Te bond lengths are 2.82 Å. Te2- is bonded in a 6-coordinate geometry to one Cd2+, four equivalent Tl1+, and one Sn4+ atom.
DOI: 10.17188/1275458
title: Materials Data on La4MgIr by Materials Project

description: MgLa4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–La bond distances ranging from 3.51–3.72 Å. There are three inequivalent La sites. In the first La site, La is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and two equivalent Ir atoms. Both La–Ir bond lengths are 3.66 Å. In the second La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ir atoms. Both La–Ir bond lengths are 2.96 Å. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All La–Ir bond lengths are 2.96 Å. Ir is bonded in a 6-coordinate geometry to nine La atoms.
DOI: 10.17188/1275460
title: Materials Data on Al5C3N by Materials Project

description: Al5C3N is Aluminum carbonitride structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one C4- and three equivalent N3- atoms to form AlCN3 tetrahedra that share corners with ten AlCN3 tetrahedra and corners with three equivalent AlC4 trigonal pyramids. The Al–C bond length is 1.96 Å. All Al–N bond lengths are 2.02 Å. In the second Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form AlC3N tetrahedra that share corners with twelve AlCN3 tetrahedra and edges with three equivalent AlC4 tetrahedra. All Al–C bond lengths are 2.12 Å. The Al–N bond length is 1.85 Å. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form distorted AlC4 trigonal pyramids that share corners with four AlCN3 tetrahedra, corners with six equivalent AlC4 trigonal pyramids, and edges with three equivalent AlC4 tetrahedra. There are three shorter (1.93 Å) and one longer (2.26 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to four C4- atoms to form distorted AlC4 tetrahedra that share corners with twelve AlC3N tetrahedra, a cornercorner with one AlC4 trigonal pyramid, and edges with three equivalent AlC3N tetrahedra. There are one shorter (1.90 Å) and three longer (2.19 Å) Al–C bond lengths. In the fifth Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with ten AlCN3 tetrahedra and edges with three equivalent AlC4 trigonal pyramids. There are three shorter (1.95 Å) and one longer (2.15 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent NAl4 tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. In the second C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. In the third C4- site, C4- is bonded to six Al3+ atoms to form CAl6 octahedra that share corners with three equivalent NAl4 tetrahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with six equivalent CAl6 octahedra. N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with three equivalent CAl6 octahedra, corners with six equivalent NAl4 tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°.
DOI: 10.17188/1275461
title: Materials Data on Li2TeSe3 by Materials Project

description: Li2TeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Li–Se bond distances ranging from 2.64–3.26 Å. In the second Li1+ site, Li1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Li–Se bond distances ranging from 2.78–2.97 Å. Te4+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Te–Se bond distances ranging from 2.54–3.45 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Li1+ and one Te4+ atom to form a mixture of edge and corner-sharing SeLi5Te octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the second Se2- site, Se2- is bonded to four Li1+ and two equivalent Te4+ atoms to form a mixture of distorted edge and corner-sharing SeLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Li1+ and three equivalent Te4+ atoms.
DOI: 10.17188/1275462
title: Materials Data on CuI by Materials Project

description: CuI is lead oxide-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one CuI sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.68 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.60 Å) and three longer (2.69 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Cu1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Cu1+ atoms.
DOI: 10.17188/1275463
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of eight CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275464
title: Materials Data on Hg3AsSe4I by Materials Project

description: Hg3AsSe4I crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Hg3AsSe4I sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 4-coordinate geometry to three Se2- and one I1- atom. There are one shorter (2.63 Å) and two longer (2.71 Å) Hg–Se bond lengths. The Hg–I bond length is 3.22 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. All As–Se bond lengths are 2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. I1- is bonded in a 6-coordinate geometry to three equivalent Hg2+ atoms.
DOI: 10.17188/1275465
title: Materials Data on Gd by Materials Project

description: Gd is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Gd sites. In the first Gd site, Gd is bonded to twelve Gd atoms to form a mixture of face, edge, and corner-sharing GdGd12 cuboctahedra. There are six shorter (3.57 Å) and six longer (3.62 Å) Gd–Gd bond lengths. In the second Gd site, Gd is bonded to twelve Gd atoms to form a mixture of face, edge, and corner-sharing GdGd12 cuboctahedra. There are three shorter (3.57 Å) and six longer (3.62 Å) Gd–Gd bond lengths. In the third Gd site, Gd is bonded to twelve Gd atoms to form a mixture of face, edge, and corner-sharing GdGd12 cuboctahedra. There are six shorter (3.57 Å) and six longer (3.62 Å) Gd–Gd bond lengths. In the fourth Gd site, Gd is bonded to twelve Gd atoms to form a mixture of face, edge, and corner-sharing GdGd12 cuboctahedra. There are six shorter (3.57 Å) and six longer (3.62 Å) Gd–Gd bond lengths.
DOI: 10.17188/1275466
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of twelve CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275467
title: Materials Data on Rb(CoSe)2 by Materials Project

description: Rb(CoSe)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Rb–Se bond lengths are 3.52 Å. Co+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.36 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1275468
title: Materials Data on DyZn2 by Materials Project

description: DyZn2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.07–3.26 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Zn atoms. There are three shorter (2.58 Å) and one longer (2.88 Å) Zn–Zn bond lengths.
DOI: 10.17188/1275516
title: Materials Data on Sr(Li2P)2 by Materials Project

description: Li4SrP2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Li–P bond lengths are 2.49 Å. In the second Li1+ site, Li1+ is bonded to four equivalent P3- atoms to form distorted LiP4 tetrahedra that share corners with nine equivalent SrP6 octahedra, corners with six equivalent LiP4 tetrahedra, edges with three equivalent LiP4 tetrahedra, and a faceface with one SrP6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are one shorter (2.55 Å) and three longer (2.75 Å) Li–P bond lengths. Sr2+ is bonded to six equivalent P3- atoms to form SrP6 octahedra that share corners with eighteen equivalent LiP4 tetrahedra, edges with six equivalent SrP6 octahedra, and faces with two equivalent LiP4 tetrahedra. All Sr–P bond lengths are 3.22 Å. P3- is bonded in a 4-coordinate geometry to seven Li1+ and three equivalent Sr2+ atoms.
DOI: 10.17188/1275517
title: Materials Data on RbVBr3 by Materials Project

description: RbVBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six equivalent VBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six equivalent VBr6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (3.78 Å) and six longer (3.97 Å) Rb–Br bond lengths. V2+ is bonded to six equivalent Br1- atoms to form VBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent VBr6 octahedra. All V–Br bond lengths are 2.65 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms.
DOI: 10.17188/1275518
title: Materials Data on Tm(NiP)2 by Materials Project

description: Tm(NiP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Tm–P bond lengths are 2.95 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.26 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Tm3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.27 Å.
DOI: 10.17188/1275519
title: Materials Data on HoSiRu2C by Materials Project

description: HoRu2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. All Ho–Si bond lengths are 3.11 Å. All Ho–C bond lengths are 2.66 Å. Ru+2.50+ is bonded to three equivalent Si4- and one C4- atom to form a mixture of distorted edge and corner-sharing RuSi3C tetrahedra. There are two shorter (2.47 Å) and one longer (2.48 Å) Ru–Si bond lengths. The Ru–C bond length is 1.87 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Ho3+ and six equivalent Ru+2.50+ atoms. C4- is bonded to four equivalent Ho3+ and two equivalent Ru+2.50+ atoms to form a mixture of edge and corner-sharing CHo4Ru2 octahedra. The corner-sharing octahedral tilt angles are 22°.