cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1195152
title: Materials Data on Li3CuO3 by Materials Project

description: Li3CuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.26 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.89 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Cu3+ atoms to form distorted OLi4Cu2 octahedra that share corners with two equivalent OLi4Cu2 octahedra, corners with two equivalent OLi4Cu trigonal bipyramids, an edgeedge with one OLi4Cu2 octahedra, and edges with six equivalent OLi4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to four Li1+ and one Cu3+ atom to form distorted OLi4Cu trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with six equivalent OLi4Cu trigonal bipyramids, edges with three equivalent OLi4Cu2 octahedra, and an edgeedge with one OLi4Cu trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1195153
title: Materials Data on ZnCo2Ge by Materials Project

description: Co2ZnGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Ge atoms. All Co–Zn bond lengths are 2.49 Å. All Co–Ge bond lengths are 2.49 Å. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Ge atoms. All Zn–Ge bond lengths are 2.87 Å. Ge is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Zn atoms.
DOI: 10.17188/1195154
title: Materials Data on LaCoGe3 by Materials Project

description: LaCoGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to five equivalent Co and twelve Ge atoms. There are one shorter (3.33 Å) and four longer (3.49 Å) La–Co bond lengths. There are a spread of La–Ge bond distances ranging from 3.16–3.36 Å. Co is bonded in a 5-coordinate geometry to five equivalent La and five Ge atoms. There are one shorter (2.31 Å) and four longer (2.37 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent La, two equivalent Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.78 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent La, one Co, and four equivalent Ge atoms.
DOI: 10.17188/1195155
title: Materials Data on In2Ag by Materials Project

description: AgIn2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ag is bonded in a 10-coordinate geometry to two equivalent Ag and eight equivalent In atoms. Both Ag–Ag bond lengths are 2.93 Å. All Ag–In bond lengths are 3.00 Å. In is bonded in a 5-coordinate geometry to four equivalent Ag and one In atom. The In–In bond length is 3.05 Å.
DOI: 10.17188/1195156
title: Materials Data on Sr2PrO4 by Materials Project

description: Sr2PrO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.10 Å. Pr4+ is bonded to six O2- atoms to form edge-sharing PrO6 octahedra. There are two shorter (2.33 Å) and four longer (2.43 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and one Pr4+ atom to form a mixture of distorted corner and edge-sharing OSr4Pr square pyramids.
DOI: 10.17188/1195157
title: Materials Data on Ce4S3O4 by Materials Project

description: Ce4S3O4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Ce–S bond distances ranging from 2.97–3.07 Å. There are one shorter (2.28 Å) and two longer (2.38 Å) Ce–O bond lengths. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. There are one shorter (2.84 Å) and two longer (2.99 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce+3.50+ atoms. In the second S2- site, S2- is bonded in a 12-coordinate geometry to six Ce+3.50+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce+3.50+ atoms. In the second O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1195158
title: Materials Data on SmIn3 by Materials Project

description: SmIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to twelve equivalent In atoms to form SmIn12 cuboctahedra that share corners with twelve equivalent SmIn12 cuboctahedra, edges with twenty-four equivalent InSm4In8 cuboctahedra, faces with six equivalent SmIn12 cuboctahedra, and faces with twelve equivalent InSm4In8 cuboctahedra. All Sm–In bond lengths are 3.31 Å. In is bonded to four equivalent Sm and eight equivalent In atoms to form distorted InSm4In8 cuboctahedra that share corners with twelve equivalent InSm4In8 cuboctahedra, edges with eight equivalent SmIn12 cuboctahedra, edges with sixteen equivalent InSm4In8 cuboctahedra, faces with four equivalent SmIn12 cuboctahedra, and faces with fourteen equivalent InSm4In8 cuboctahedra. All In–In bond lengths are 3.31 Å.
DOI: 10.17188/1195159
title: Materials Data on La(NiGe)2 by Materials Project

description: LaNi2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All La–Ni bond lengths are 3.25 Å. All La–Ge bond lengths are 3.26 Å. Ni is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.39 Å. Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.66 Å.
DOI: 10.17188/1195160
title: Materials Data on Gd by Materials Project

description: Gd is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to twelve Gd atoms to form a mixture of corner, edge, and face-sharing GdGd12 cuboctahedra. There are six shorter (3.58 Å) and six longer (3.61 Å) Gd–Gd bond lengths. In the second Gd site, Gd is bonded to twelve Gd atoms to form a mixture of corner, edge, and face-sharing GdGd12 cuboctahedra. All Gd–Gd bond lengths are 3.61 Å.
DOI: 10.17188/1195161
title: Materials Data on TiCuSn by Materials Project

description: CuSnTi crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to two equivalent Ti, six equivalent Cu, and six equivalent Sn atoms. Both Ti–Ti bond lengths are 3.02 Å. There are three shorter (2.88 Å) and three longer (3.05 Å) Ti–Cu bond lengths. There are three shorter (2.95 Å) and three longer (2.98 Å) Ti–Sn bond lengths. Cu is bonded in a 11-coordinate geometry to six equivalent Ti and five equivalent Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.56–3.21 Å. Sn is bonded in a 11-coordinate geometry to six equivalent Ti and five equivalent Cu atoms.
DOI: 10.17188/1195162
title: Materials Data on TbB4 by Materials Project

description: TbB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of Tb–B bond distances ranging from 2.59–2.80 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to five B atoms. There is one shorter (1.62 Å) and four longer (1.76 Å) B–B bond length. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Tb and four B atoms. Both B–B bond lengths are 1.68 Å. In the third B site, B is bonded in a 5-coordinate geometry to four equivalent Tb and one B atom. The B–B bond length is 1.55 Å.
DOI: 10.17188/1195163
title: Materials Data on TlIn(PSe3)2 by Materials Project

description: TlInP2Se6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.23–4.14 Å. In1+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.75–2.88 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.27 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Tl1+, one In1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Tl1+, one In1+, and one P5+ atom.
DOI: 10.17188/1195164
title: Materials Data on DyGeRu by Materials Project

description: DyRuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to four equivalent Ru and six equivalent Ge atoms. There are a spread of Dy–Ru bond distances ranging from 2.95–3.01 Å. There are a spread of Dy–Ge bond distances ranging from 3.05–3.29 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.54–2.59 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Ru atoms.
DOI: 10.17188/1195165
title: Materials Data on Pa3Sb4 by Materials Project

description: Pa3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pa4+ is bonded to eight equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing PaSb8 hexagonal bipyramids. There are four shorter (3.14 Å) and four longer (3.21 Å) Pa–Sb bond lengths. Sb3- is bonded to six equivalent Pa4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbPa6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.
DOI: 10.17188/1195166
title: Materials Data on SmGa5Co by Materials Project

description: SmCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Ga atoms to form a mixture of corner and face-sharing SmGa12 cuboctahedra. There are four shorter (3.02 Å) and eight longer (3.05 Å) Sm–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Sm and eight equivalent Ga atoms. All Ga–Ga bond lengths are 3.05 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are one shorter (2.58 Å) and four longer (3.02 Å) Ga–Ga bond lengths.
DOI: 10.17188/1195167
title: Materials Data on Ce2In8Co by Materials Project

description: Ce2CoIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form CeIn12 cuboctahedra that share corners with eight equivalent CeIn12 cuboctahedra, edges with twelve InCe4In8 cuboctahedra, faces with five equivalent CeIn12 cuboctahedra, and faces with eight InCe4In8 cuboctahedra. There are a spread of Ce–In bond distances ranging from 3.28–3.36 Å. Co is bonded in a body-centered cubic geometry to eight In atoms. All Co–In bond lengths are 2.74 Å. There are four inequivalent In sites. In the first In site, In is bonded to four equivalent Ce and eight In atoms to form distorted InCe4In8 cuboctahedra that share corners with four equivalent InCe4In8 cuboctahedra, edges with eight equivalent CeIn12 cuboctahedra, edges with eight equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with twelve InCe4In8 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.35 Å) In–In bond lengths. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Co, and seven In atoms. There are a spread of In–In bond distances ranging from 2.90–3.30 Å. In the third In site, In is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Co, and seven In atoms. Both In–In bond lengths are 3.29 Å. In the fourth In site, In is bonded to four equivalent Ce and eight In atoms to form distorted InCe4In8 cuboctahedra that share corners with eight equivalent InCe4In8 cuboctahedra, edges with four equivalent CeIn12 cuboctahedra, edges with eight equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with nine InCe4In8 cuboctahedra.
DOI: 10.17188/1195168
title: Materials Data on Sb2O3 by Materials Project

description: Sb2O3 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight tetraantimony hexaoxide molecules. Sb3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.01 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1195169
title: Materials Data on SrIn4Pd by Materials Project

description: SrPdIn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to two equivalent Pd and thirteen In atoms. Both Sr–Pd bond lengths are 3.49 Å. There are a spread of Sr–In bond distances ranging from 3.36–3.93 Å. Pd is bonded in a 9-coordinate geometry to two equivalent Sr and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.70–2.86 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Sr, three equivalent Pd, and one In atom. The In–In bond length is 3.23 Å. In the second In site, In is bonded in a distorted q6 geometry to four equivalent Sr and six In atoms. All In–In bond lengths are 3.24 Å. In the third In site, In is bonded in a 2-coordinate geometry to three equivalent Sr, one Pd, and four equivalent In atoms.
DOI: 10.17188/1195170
title: Materials Data on La6UO12 by Materials Project

description: La6UO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. U6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All U–O bond lengths are 2.11 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.84 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one U6+ and three equivalent La3+ atoms.
DOI: 10.17188/1195171
title: Materials Data on Ba2GdNbO6 by Materials Project

description: Ba2GdNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 3.04 Å. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.28 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Gd3+, and one Nb5+ atom.
DOI: 10.17188/1195172
title: Materials Data on EuIn2Ni by Materials Project

description: EuNiIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent In atoms. There are one shorter (2.99 Å) and two longer (3.24 Å) Eu–Ni bond lengths. There are a spread of Eu–In bond distances ranging from 3.39–3.51 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Eu and six equivalent In atoms. There are two shorter (2.72 Å) and four longer (2.78 Å) Ni–In bond lengths. In is bonded in a 12-coordinate geometry to five equivalent Eu, three equivalent Ni, and four equivalent In atoms. There are a spread of In–In bond distances ranging from 3.07–3.40 Å.
DOI: 10.17188/1195173
title: Materials Data on Pd by Materials Project

description: Pd is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded to twelve equivalent Pd atoms to form a mixture of edge, face, and corner-sharing PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.80 Å.
DOI: 10.17188/1195174
title: Materials Data on Be by Materials Project

description: Be is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Be atoms. All Be–Be bond lengths are 2.17 Å.
DOI: 10.17188/1195175
title: Materials Data on LaP7 by Materials Project

description: LaP7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten P+0.43- atoms. There are a spread of La–P bond distances ranging from 3.08–3.25 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded to one La3+ and three P+0.43- atoms to form PLaP3 tetrahedra that share corners with ten PLaP3 tetrahedra and corners with two equivalent PLa2P2 trigonal pyramids. There are two shorter (2.23 Å) and one longer (2.26 Å) P–P bond lengths. In the second P+0.43- site, P+0.43- is bonded to one La3+ and three P+0.43- atoms to form PLaP3 tetrahedra that share corners with twelve PLaP3 tetrahedra and corners with two equivalent PLa2P2 trigonal pyramids. There are two shorter (2.20 Å) and one longer (2.22 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to one La3+ and three P+0.43- atoms to form PLaP3 tetrahedra that share corners with nine PLaP3 tetrahedra, corners with three equivalent PLa2P2 trigonal pyramids, and an edgeedge with one PLa2P2 tetrahedra. There are one shorter (2.18 Å) and one longer (2.20 Å) P–P bond lengths. In the fourth P+0.43- site, P+0.43- is bonded to two equivalent La3+ and two P+0.43- atoms to form PLa2P2 trigonal pyramids that share corners with sixteen PLaP3 tetrahedra, corners with two equivalent PLa2P2 trigonal pyramids, and edges with two PLa2P2 tetrahedra. The P–P bond length is 2.18 Å. In the fifth P+0.43- site, P+0.43- is bonded to two equivalent La3+ and two P+0.43- atoms to form PLa2P2 tetrahedra that share corners with fifteen PLaP3 tetrahedra, corners with three equivalent PLa2P2 trigonal pyramids, an edgeedge with one PLa2P2 tetrahedra, and an edgeedge with one PLa2P2 trigonal pyramid. In the sixth P+0.43- site, P+0.43- is bonded to one La3+ and three P+0.43- atoms to form PLaP3 tetrahedra that share corners with eleven PLaP3 tetrahedra and corners with three equivalent PLa2P2 trigonal pyramids. The P–P bond length is 2.21 Å. In the seventh P+0.43- site, P+0.43- is bonded to two equivalent La3+ and two P+0.43- atoms to form PLa2P2 tetrahedra that share corners with fifteen PLaP3 tetrahedra, corners with three equivalent PLa2P2 trigonal pyramids, an edgeedge with one PLaP3 tetrahedra, and an edgeedge with one PLa2P2 trigonal pyramid.
DOI: 10.17188/1195176
title: Materials Data on CuSe2 by Materials Project

description: CuSe2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent Se+1.50- atoms to form CuSe6 octahedra that share corners with eight equivalent CuSe6 octahedra, corners with six equivalent SeCu3Se tetrahedra, and edges with two equivalent CuSe6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.57 Å) and two longer (2.58 Å) Cu–Se bond lengths. Se+1.50- is bonded to three equivalent Cu3+ and one Se+1.50- atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent CuSe6 octahedra, corners with thirteen equivalent SeCu3Se tetrahedra, and an edgeedge with one SeCu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 71–75°. The Se–Se bond length is 2.37 Å.
DOI: 10.17188/1195177
title: Materials Data on Nd(NiSn)2 by Materials Project

description: Nd(NiSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight Ni and eight Sn atoms. There are four shorter (3.31 Å) and four longer (3.43 Å) Nd–Ni bond lengths. There are four shorter (3.37 Å) and four longer (3.44 Å) Nd–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Nd and five Sn atoms. There are one shorter (2.51 Å) and four longer (2.58 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.57 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Nd and five Ni atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Ni atoms.
DOI: 10.17188/1195178
title: Materials Data on SrSnPt by Materials Project

description: SrPtSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Sn atoms. There are a spread of Sr–Pt bond distances ranging from 3.19–3.47 Å. There are a spread of Sr–Sn bond distances ranging from 3.37–3.54 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Sr and four equivalent Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.79–2.83 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sr and four equivalent Pt atoms.