cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189573
title: Materials Data on ThCu5Sn by Materials Project

description: ThCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Th–Cu bond distances ranging from 2.88–3.34 Å. There are a spread of Th–Sn bond distances ranging from 3.31–3.42 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuTh3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.55 Å. There are one shorter (2.78 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Th, five Cu, and three equivalent Sn atoms. There are two shorter (2.59 Å) and one longer (3.07 Å) Cu–Cu bond lengths. There are one shorter (2.65 Å) and two longer (3.08 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuTh3Cu7Sn2 cuboctahedra. The Cu–Cu bond length is 2.54 Å. Both Cu–Sn bond lengths are 2.83 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th, eight Cu, and one Sn atom. Both Cu–Cu bond lengths are 2.91 Å. The Cu–Sn bond length is 2.86 Å. Sn is bonded in a 1-coordinate geometry to four equivalent Th and ten Cu atoms.
DOI: 10.17188/1189574
title: Materials Data on Ta3B2 by Materials Project

description: Ta3B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a square co-planar geometry to four equivalent B atoms. All Ta–B bond lengths are 2.53 Å. In the second Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent B atoms. There are four shorter (2.46 Å) and two longer (2.51 Å) Ta–B bond lengths. B is bonded in a 9-coordinate geometry to eight Ta and one B atom. The B–B bond length is 1.90 Å.
DOI: 10.17188/1189575
title: Materials Data on Sc2InNi2 by Materials Project

description: Sc2Ni2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.68 Å) and four longer (2.72 Å) Sc–Ni bond lengths. All Sc–In bond lengths are 3.14 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Sc, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.48 Å. Both Ni–In bond lengths are 2.83 Å. In is bonded to eight equivalent Sc and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing InSc8Ni4 cuboctahedra.
DOI: 10.17188/1189576
title: Materials Data on BaO by Materials Project

description: BaO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.81 Å. O2- is bonded to six equivalent Ba2+ atoms to form a mixture of edge and corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1189577
title: Materials Data on Sr3Hg2 by Materials Project

description: Sr3Hg2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a square co-planar geometry to four equivalent Hg atoms. All Sr–Hg bond lengths are 3.49 Å. In the second Sr site, Sr is bonded to six equivalent Hg atoms to form a mixture of distorted face, edge, and corner-sharing SrHg6 pentagonal pyramids. There are two shorter (3.46 Å) and four longer (3.53 Å) Sr–Hg bond lengths. Hg is bonded in a 8-coordinate geometry to eight Sr atoms.
DOI: 10.17188/1189578
title: Materials Data on La2CdRh2 by Materials Project

description: La2Rh2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to six equivalent Rh and four equivalent Cd atoms. There are two shorter (2.92 Å) and four longer (3.08 Å) La–Rh bond lengths. All La–Cd bond lengths are 3.51 Å. Rh is bonded in a 8-coordinate geometry to six equivalent La and two equivalent Cd atoms. Both Rh–Cd bond lengths are 3.03 Å. Cd is bonded to eight equivalent La and four equivalent Rh atoms to form a mixture of distorted corner and face-sharing CdLa8Rh4 cuboctahedra.
DOI: 10.17188/1189579
title: Materials Data on NdNi2 by Materials Project

description: NdNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Nd–Ni bond lengths are 3.03 Å. Ni is bonded to six equivalent Nd and six equivalent Ni atoms to form a mixture of corner, edge, and face-sharing NiNd6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å.
DOI: 10.17188/1189580
title: Materials Data on Nd2AlCo2 by Materials Project

description: Nd2Co2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Co atoms. There are four shorter (2.97 Å) and two longer (3.06 Å) Nd–Co bond lengths. Co is bonded in a 2-coordinate geometry to six equivalent Nd, one Co, and two equivalent Al atoms. The Co–Co bond length is 2.58 Å. Both Co–Al bond lengths are 2.52 Å. Al is bonded in a 12-coordinate geometry to four equivalent Co atoms.
DOI: 10.17188/1189581
title: Materials Data on Dy2AlCo2 by Materials Project

description: Dy2Co2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to six equivalent Co atoms. There are four shorter (2.90 Å) and two longer (2.91 Å) Dy–Co bond lengths. Co is bonded in a 9-coordinate geometry to six equivalent Dy, one Co, and two equivalent Al atoms. The Co–Co bond length is 2.44 Å. Both Co–Al bond lengths are 2.52 Å. Al is bonded to four equivalent Co atoms to form distorted edge-sharing AlCo4 cuboctahedra.
DOI: 10.17188/1189582
title: Materials Data on Tb2AlCo2 by Materials Project

description: Tb2Co2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to six equivalent Co and four equivalent Al atoms. There are four shorter (2.91 Å) and two longer (2.93 Å) Tb–Co bond lengths. There are two shorter (3.21 Å) and two longer (3.24 Å) Tb–Al bond lengths. Co is bonded in a 9-coordinate geometry to six equivalent Tb, one Co, and two equivalent Al atoms. The Co–Co bond length is 2.44 Å. Both Co–Al bond lengths are 2.52 Å. Al is bonded to eight equivalent Tb and four equivalent Co atoms to form a mixture of distorted edge and face-sharing AlTb8Co4 cuboctahedra.
DOI: 10.17188/1189583
title: Materials Data on CaMgNi4 by Materials Project

description: MgCaNi4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Ni atoms. All Ca–Mg bond lengths are 3.03 Å. All Ca–Ni bond lengths are 2.90 Å. Mg is bonded in a 12-coordinate geometry to four equivalent Ca and twelve equivalent Ni atoms. All Mg–Ni bond lengths are 2.90 Å. Ni is bonded to three equivalent Ca, three equivalent Mg, and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing NiCa3Mg3Ni6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.49 Å) Ni–Ni bond lengths.
DOI: 10.17188/1189584
title: Materials Data on CeMgNi4 by Materials Project

description: CeMgNi4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Ni atoms. All Mg–Ce bond lengths are 3.04 Å. All Mg–Ni bond lengths are 2.91 Å. Ce is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Ni atoms. All Ce–Ni bond lengths are 2.91 Å. Ni is bonded to three equivalent Mg, three equivalent Ce, and six equivalent Ni atoms to form a mixture of edge, face, and corner-sharing NiCe3Mg3Ni6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.50 Å) Ni–Ni bond lengths.
DOI: 10.17188/1189585
title: Materials Data on PrMgNi4 by Materials Project

description: PrMgNi4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Ni atoms. All Mg–Pr bond lengths are 3.10 Å. All Mg–Ni bond lengths are 2.96 Å. Pr is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Ni atoms. All Pr–Ni bond lengths are 2.97 Å. Ni is bonded to three equivalent Mg, three equivalent Pr, and six equivalent Ni atoms to form a mixture of face, edge, and corner-sharing NiPr3Mg3Ni6 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.56 Å) Ni–Ni bond lengths.
DOI: 10.17188/1189586
title: Materials Data on Sm3Se4 by Materials Project

description: Sm3Se4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Sm+2.67+ is bonded to eight equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing SmSe8 hexagonal bipyramids. There are four shorter (2.97 Å) and four longer (3.16 Å) Sm–Se bond lengths. Se2- is bonded to six equivalent Sm+2.67+ atoms to form a mixture of distorted corner, edge, and face-sharing SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°.
DOI: 10.17188/1189587
title: Materials Data on LiSn by Materials Project

description: LiSn crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to eight Sn atoms. There are a spread of Li–Sn bond distances ranging from 3.11–3.17 Å. In the second Li site, Li is bonded in a 12-coordinate geometry to eight Sn atoms. There are four shorter (3.05 Å) and four longer (3.14 Å) Li–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Li and four equivalent Sn atoms to form a mixture of distorted corner and face-sharing SnLi8Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.05 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to eight Li and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to eight Li and two equivalent Sn atoms. There are a spread of Sn–Li bond distances ranging from 3.05–3.15 Å. Both Sn–Sn bond lengths are 3.05 Å.
DOI: 10.17188/1189588
title: Materials Data on Rb2As2Pt by Materials Project

description: Rb2PtAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.55 Å) and four longer (3.75 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.51 Å) and four longer (3.89 Å) Rb–As bond lengths. Pt4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pt–As bond lengths are 2.54 Å. As3- is bonded in a 9-coordinate geometry to six Rb1+, two equivalent Pt4+, and one As3- atom. The As–As bond length is 2.46 Å.
DOI: 10.17188/1189589
title: Materials Data on Co2P by Materials Project

description: Co2P crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with six equivalent CoP4 tetrahedra, corners with ten equivalent CoP5 trigonal bipyramids, edges with six equivalent CoP4 tetrahedra, and edges with six equivalent CoP5 trigonal bipyramids. There are one shorter (2.28 Å) and four longer (2.44 Å) Co–P bond lengths. In the second Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with ten equivalent CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with six equivalent CoP5 trigonal bipyramids. There are two shorter (2.15 Å) and two longer (2.26 Å) Co–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms.
DOI: 10.17188/1189590
title: Materials Data on Zn13Rh by Materials Project

description: RhZn13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rh is bonded to twelve Zn atoms to form corner-sharing RhZn12 cuboctahedra. There are a spread of Rh–Zn bond distances ranging from 2.58–2.69 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted linear geometry to two equivalent Rh and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.79 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to one Rh and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.84 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Rh and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.85 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Rh and ten Zn atoms. The Zn–Zn bond length is 2.59 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. The Zn–Zn bond length is 2.72 Å.
DOI: 10.17188/1189591
title: Materials Data on Zn11Rh2 by Materials Project

description: Rh2Zn11 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Rh is bonded in a distorted q6 geometry to twelve Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.62–2.79 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Rh and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.76 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Rh and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.00 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Rh and five Zn atoms.
DOI: 10.17188/1189595
title: Materials Data on YbGa2 by Materials Project

description: YbGa2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Ga atoms to form a mixture of face and edge-sharing YbGa12 cuboctahedra. All Yb–Ga bond lengths are 3.17 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å.
DOI: 10.17188/1189596
title: Materials Data on CaP by Materials Project

description: CaP is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are two shorter (2.96 Å) and four longer (3.00 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are four shorter (2.89 Å) and two longer (2.93 Å) Ca–P bond lengths. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 7-coordinate geometry to six Ca2+ and one P2- atom. The P–P bond length is 2.25 Å. In the second P2- site, P2- is bonded in a 7-coordinate geometry to six Ca2+ and one P2- atom. The P–P bond length is 2.31 Å.
DOI: 10.17188/1189597
title: Materials Data on HfSb by Materials Project

description: HfSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to five Sb atoms to form distorted corner-sharing HfSb5 trigonal bipyramids. There are a spread of Hf–Sb bond distances ranging from 2.84–3.01 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.95–3.11 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 7-coordinate geometry to seven Hf atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to six Hf atoms.
DOI: 10.17188/1189598
title: Materials Data on Dy2Sb5 by Materials Project

description: Dy2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.10–3.36 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.13–3.32 Å. In the third Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.18–3.32 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to ten Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.19–3.90 Å. There are ten inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to three Dy3+ and four Sb+1.20- atoms. There are two shorter (3.00 Å) and two longer (3.17 Å) Sb–Sb bond lengths. In the second Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to five Dy3+ and two equivalent Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.16 Å. In the third Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Dy3+ and three Sb+1.20- atoms. There are one shorter (2.88 Å) and two longer (3.03 Å) Sb–Sb bond lengths. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Dy3+ and four Sb+1.20- atoms. There are two shorter (2.94 Å) and two longer (3.18 Å) Sb–Sb bond lengths. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to one Dy3+ and six Sb+1.20- atoms. There are one shorter (3.42 Å) and two longer (3.43 Å) Sb–Sb bond lengths. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Dy3+ and four Sb+1.20- atoms. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Dy3+ and three Sb+1.20- atoms. In the eighth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Dy3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.00 Å. In the ninth Sb+1.20- site, Sb+1.20- is bonded to six Dy3+ atoms to form distorted face-sharing SbDy6 pentagonal pyramids. In the tenth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Dy3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.06 Å.
DOI: 10.17188/1189599
title: Materials Data on BePd2 by Materials Project

description: BePd2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BePd2 sheets oriented in the (0, 0, 1) direction. Be is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Be–Pd bond lengths are 2.42 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Be atoms.
DOI: 10.17188/1189600
title: Materials Data on BePd3 by Materials Project

description: BePd3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two BePd3 sheets oriented in the (0, 1, 0) direction. Be is bonded in a 6-coordinate geometry to eight Pd atoms. There are six shorter (2.31 Å) and two longer (2.65 Å) Be–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted L-shaped geometry to two equivalent Be atoms. In the second Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Be atoms.
DOI: 10.17188/1189601
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1189602
title: Materials Data on NaCdSb by Materials Project

description: NaCdSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five equivalent Sb3- atoms to form distorted NaSb5 trigonal bipyramids that share corners with eight equivalent CdSb4 tetrahedra, corners with eight equivalent NaSb5 trigonal bipyramids, edges with six equivalent CdSb4 tetrahedra, and edges with six equivalent NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.24–3.47 Å. Cd2+ is bonded to four equivalent Sb3- atoms to form CdSb4 tetrahedra that share corners with eight equivalent CdSb4 tetrahedra, corners with eight equivalent NaSb5 trigonal bipyramids, edges with two equivalent CdSb4 tetrahedra, and edges with six equivalent NaSb5 trigonal bipyramids. There are three shorter (2.93 Å) and one longer (3.03 Å) Cd–Sb bond lengths. Sb3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Cd2+ atoms.
DOI: 10.17188/1189603
title: Materials Data on B6O by Materials Project

description: B6O crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to three equivalent B and one O atom. There is two shorter (1.78 Å) and one longer (1.81 Å) B–B bond length. The B–O bond length is 1.50 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.70 Å) and two longer (1.78 Å) B–B bond length. O is bonded in a trigonal planar geometry to three equivalent B atoms.
DOI: 10.17188/1189604
title: Materials Data on FeNiPt2 by Materials Project

description: Pt2FeNi crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Fe–Pt bond lengths are 2.67 Å. Pt2- is bonded to four equivalent Fe2+, four equivalent Pt2-, and four equivalent Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing PtFe4Ni4Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.74 Å. All Pt–Ni bond lengths are 2.67 Å. Ni2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.