cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191386
title: Materials Data on MoC by Materials Project

description: MoC is Molybdenum Carbide MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.13 Å) and three longer (2.26 Å) Mo–C bond lengths. In the second Mo4+ site, Mo4+ is bonded to six equivalent C4- atoms to form a mixture of distorted edge and corner-sharing MoC6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Mo–C bond lengths are 2.19 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Mo4+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C4- site, C4- is bonded to six Mo4+ atoms to form a mixture of face, edge, and corner-sharing CMo6 octahedra. The corner-sharing octahedra tilt angles range from 5–48°.
DOI: 10.17188/1191387
title: Materials Data on NbN by Materials Project

description: NbN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb3+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are three shorter (2.23 Å) and three longer (2.26 Å) Nb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Nb3+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. In the second N3- site, N3- is bonded to six equivalent Nb3+ atoms to form a mixture of distorted edge and corner-sharing NNb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1191388
title: Materials Data on As by Materials Project

description: As is black P structured and crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two As sheets oriented in the (0, 1, 0) direction. As is bonded in a distorted trigonal non-coplanar geometry to three equivalent As atoms. All As–As bond lengths are 2.51 Å.
DOI: 10.17188/1191389
title: Materials Data on NbN by Materials Project

description: NbN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–N bond lengths are 2.23 Å. N3- is bonded to six equivalent Nb3+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191390
title: Materials Data on Ti3PO2 by Materials Project

description: Ti3PO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti+2.33+ sites. In the first Ti+2.33+ site, Ti+2.33+ is bonded to three equivalent P3- and three equivalent O2- atoms to form a mixture of distorted corner and edge-sharing TiP3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ti–P bond lengths are 2.47 Å. All Ti–O bond lengths are 2.20 Å. In the second Ti+2.33+ site, Ti+2.33+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 2.16 Å. P3- is bonded to six equivalent Ti+2.33+ atoms to form PTi6 octahedra that share corners with six equivalent OTi6 octahedra, edges with six equivalent PTi6 octahedra, and edges with six equivalent OTi6 octahedra. The corner-sharing octahedral tilt angles are 9°. O2- is bonded to six Ti+2.33+ atoms to form OTi6 octahedra that share corners with three equivalent PTi6 octahedra, corners with three equivalent OTi6 octahedra, edges with three equivalent PTi6 octahedra, and edges with nine equivalent OTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1191391
title: Materials Data on Zr3PO2 by Materials Project

description: Zr3PO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Zr+2.33+ sites. In the first Zr+2.33+ site, Zr+2.33+ is bonded to three equivalent P3- and three equivalent O2- atoms to form a mixture of edge and corner-sharing ZrP3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Zr–P bond lengths are 2.60 Å. All Zr–O bond lengths are 2.40 Å. In the second Zr+2.33+ site, Zr+2.33+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–O bond lengths are 2.32 Å. P3- is bonded to six equivalent Zr+2.33+ atoms to form PZr6 octahedra that share corners with six equivalent OZr6 octahedra, edges with six equivalent PZr6 octahedra, and edges with six equivalent OZr6 octahedra. The corner-sharing octahedral tilt angles are 6°. O2- is bonded to six Zr+2.33+ atoms to form OZr6 octahedra that share corners with three equivalent PZr6 octahedra, corners with three equivalent OZr6 octahedra, edges with three equivalent PZr6 octahedra, and edges with nine equivalent OZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1191392
title: Materials Data on Tm2MgSe4 by Materials Project

description: MgTm2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent TmSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–Se bond lengths are 2.62 Å. Tm3+ is bonded to six equivalent Se2- atoms to form TmSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent TmSe6 octahedra. All Tm–Se bond lengths are 2.83 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Tm3+ atoms.
DOI: 10.17188/1191393
title: Materials Data on Y2MgSe4 by Materials Project

description: MgY2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–Se bond lengths are 2.62 Å. Y3+ is bonded to six equivalent Se2- atoms to form YSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent YSe6 octahedra. All Y–Se bond lengths are 2.87 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Y3+ atoms.
DOI: 10.17188/1191394
title: Materials Data on Yb2MgSe4 by Materials Project

description: MgYb2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–Se bond lengths are 2.59 Å. Yb3+ is bonded to six equivalent Se2- atoms to form YbSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent YbSe6 octahedra. All Yb–Se bond lengths are 2.91 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Yb3+ atoms.
DOI: 10.17188/1191395
title: Materials Data on Mn3ZnN by Materials Project

description: Mn3ZnN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Zn and two equivalent N atoms. All Mn–Zn bond lengths are 2.68 Å. Both Mn–N bond lengths are 1.90 Å. Zn is bonded to twelve equivalent Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve equivalent ZnMn12 cuboctahedra, faces with six equivalent ZnMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191397
title: Materials Data on As2O3 by Materials Project

description: As2O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two As2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.82–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms.
DOI: 10.17188/1191398
title: Materials Data on Mn3Mo3C by Materials Project

description: Mo3Mn3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 8-coordinate geometry to six Mn and two equivalent C atoms. There are a spread of Mo–Mn bond distances ranging from 2.72–2.79 Å. Both Mo–C bond lengths are 2.13 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Mo and six equivalent Mn atoms to form MnMn6Mo6 cuboctahedra that share edges with six equivalent CMo6 octahedra and faces with six equivalent MnMn6Mo6 cuboctahedra. All Mn–Mn bond lengths are 2.38 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six equivalent Mo and six Mn atoms. All Mn–Mn bond lengths are 2.46 Å. C is bonded to six equivalent Mo atoms to form CMo6 octahedra that share corners with six equivalent CMo6 octahedra and edges with six equivalent MnMn6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°.
DOI: 10.17188/1191399
title: Materials Data on Mn3W3C by Materials Project

description: Mn3W3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 8-coordinate geometry to six Mn and two equivalent C atoms. There are two shorter (2.72 Å) and four longer (2.78 Å) W–Mn bond lengths. Both W–C bond lengths are 2.13 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent W and six equivalent Mn atoms to form MnMn6W6 cuboctahedra that share edges with six equivalent CW6 octahedra and faces with six equivalent MnMn6W6 cuboctahedra. All Mn–Mn bond lengths are 2.38 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six equivalent W and six Mn atoms. All Mn–Mn bond lengths are 2.46 Å. C is bonded to six equivalent W atoms to form CW6 octahedra that share corners with six equivalent CW6 octahedra and edges with six equivalent MnMn6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°.
DOI: 10.17188/1191400
title: Materials Data on Mn3Al9Si by Materials Project

description: Mn3Al9Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to two equivalent Mn, eight Al, and two equivalent Si atoms. Both Mn–Mn bond lengths are 2.68 Å. There are a spread of Mn–Al bond distances ranging from 2.42–2.67 Å. Both Mn–Si bond lengths are 2.46 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to three equivalent Mn, nine Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.77–2.99 Å. The Al–Si bond length is 2.65 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to three equivalent Mn, nine Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.77–2.99 Å. The Al–Si bond length is 2.65 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to three equivalent Mn, nine Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.77–2.93 Å. The Al–Si bond length is 2.65 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mn and eight Al atoms. Si is bonded to six equivalent Mn and six Al atoms to form face-sharing SiMn6Al6 cuboctahedra.
DOI: 10.17188/1191401
title: Materials Data on As2O3 by Materials Project

description: As2O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two As2O3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.82–1.84 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As3+ atoms.
DOI: 10.17188/1191402
title: Materials Data on LiHoGe by Materials Project

description: LiHoGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted corner and edge-sharing LiGe4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.77 Å) Li–Ge bond lengths. Ho is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.98 Å) and four longer (2.99 Å) Ho–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Ho atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Ho atoms.
DOI: 10.17188/1191403
title: Materials Data on LiNdGe by Materials Project

description: LiNdGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are two shorter (2.77 Å) and two longer (2.88 Å) Li–Ge bond lengths. Nd is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (3.06 Å) and four longer (3.10 Å) Nd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Nd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Nd atoms.
DOI: 10.17188/1191404
title: Materials Data on LiSmGe by Materials Project

description: LiSmGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted corner and edge-sharing LiGe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.84 Å) Li–Ge bond lengths. Sm is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (3.04 Å) and four longer (3.06 Å) Sm–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Sm atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Sm atoms.
DOI: 10.17188/1191405
title: Materials Data on Lu2Co3Si5 by Materials Project

description: Lu2Co3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Lu–Si bond distances ranging from 2.84–3.13 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.32–2.61 Å. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.25–2.35 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Lu3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.49 Å) and two longer (2.72 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Lu3+ and four equivalent Co2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Lu3+, three Co2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three Co2+, and two Si+2.40- atoms.
DOI: 10.17188/1191406
title: Materials Data on Ho2Ge2Os by Materials Project

description: Ho2OsGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Os and six Ge atoms. Both Ho–Os bond lengths are 3.19 Å. There are a spread of Ho–Ge bond distances ranging from 2.90–3.22 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to four equivalent Os and six Ge atoms. There are a spread of Ho–Os bond distances ranging from 3.09–3.18 Å. There are a spread of Ho–Ge bond distances ranging from 2.93–3.12 Å. Os is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.47–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ho, one Os, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Ho, three equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.71 Å.
DOI: 10.17188/1191409
title: Materials Data on Zn4P6SN12 by Materials Project

description: Zn4P6N12S crystallizes in the cubic I-43m space group. The structure is three-dimensional. Zn2+ is bonded to three equivalent N3- and one S2- atom to form distorted ZnSN3 tetrahedra that share corners with three equivalent ZnSN3 tetrahedra and corners with six equivalent PN4 tetrahedra. All Zn–N bond lengths are 2.04 Å. The Zn–S bond length is 2.37 Å. P5+ is bonded to four equivalent N3- atoms to form PN4 tetrahedra that share corners with four equivalent ZnSN3 tetrahedra and corners with four equivalent PN4 tetrahedra. All P–N bond lengths are 1.64 Å. N3- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent P5+ atoms. S2- is bonded in a tetrahedral geometry to four equivalent Zn2+ atoms.
DOI: 10.17188/1191410
title: Materials Data on Nb5Se4 by Materials Project

description: Nb5Se4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to five equivalent Se atoms to form a mixture of distorted edge and corner-sharing NbSe5 square pyramids. There are a spread of Nb–Se bond distances ranging from 2.63–2.71 Å. In the second Nb site, Nb is bonded in a distorted square co-planar geometry to four equivalent Se atoms. All Nb–Se bond lengths are 2.88 Å. Se is bonded in a 6-coordinate geometry to six Nb atoms.
DOI: 10.17188/1191411
title: Materials Data on NdSbPt by Materials Project

description: NdPtSb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent Pt2- and six equivalent Sb1- atoms to form a mixture of distorted face and edge-sharing NdSb6Pt6 cuboctahedra. There are three shorter (3.12 Å) and three longer (3.57 Å) Nd–Pt bond lengths. There are three shorter (3.27 Å) and three longer (3.39 Å) Nd–Sb bond lengths. Pt2- is bonded in a 6-coordinate geometry to six equivalent Nd3+ and three equivalent Sb1- atoms. All Pt–Sb bond lengths are 2.69 Å. Sb1- is bonded in a 9-coordinate geometry to six equivalent Nd3+ and three equivalent Pt2- atoms.
DOI: 10.17188/1191412
title: Materials Data on YbIr2 by Materials Project

description: YbIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Yb–Ir bond lengths are 3.12 Å. Ir is bonded to six equivalent Yb and six equivalent Ir atoms to form a mixture of edge, face, and corner-sharing IrYb6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.66 Å.
DOI: 10.17188/1191413
title: Materials Data on BaBPO5 by Materials Project

description: BaBPO5 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.97 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.53 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one B3+, and one P5+ atom.