cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191313
title: Materials Data on Re3B by Materials Project

description: Re3B crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Re3B sheets oriented in the (0, 1, 0) direction. there are two inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to three equivalent B atoms. There are two shorter (2.25 Å) and one longer (2.59 Å) Re–B bond lengths. In the second Re site, Re is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Re–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to eight Re atoms.
DOI: 10.17188/1191314
title: Materials Data on CoAs by Materials Project

description: CoAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co3+ is bonded to six equivalent As3- atoms to form a mixture of face, edge, and corner-sharing CoAs6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Co–As bond lengths are 2.41 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Co3+ atoms.
DOI: 10.17188/1191315
title: Materials Data on K3P11 by Materials Project

description: K3P11 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven P+0.27- atoms. There are a spread of K–P bond distances ranging from 3.34–3.63 Å. In the second K1+ site, K1+ is bonded to seven P+0.27- atoms to form KP7 pentagonal bipyramids that share corners with four equivalent PK2P3 square pyramids, corners with eight PKP3 tetrahedra, and corners with six PK3P2 trigonal bipyramids. There are a spread of K–P bond distances ranging from 3.36–3.61 Å. There are six inequivalent P+0.27- sites. In the first P+0.27- site, P+0.27- is bonded to two K1+ and three P+0.27- atoms to form distorted PK2P3 square pyramids that share corners with two equivalent KP7 pentagonal bipyramids, a cornercorner with one PK2P3 square pyramid, corners with five PKP3 tetrahedra, corners with nine PK3P2 trigonal bipyramids, and an edgeedge with one PK3P2 trigonal bipyramid. There are a spread of P–P bond distances ranging from 2.17–2.27 Å. In the second P+0.27- site, P+0.27- is bonded to three K1+ and two P+0.27- atoms to form distorted PK3P2 trigonal bipyramids that share a cornercorner with one KP7 pentagonal bipyramid, corners with four equivalent PK2P3 square pyramids, corners with seven PKP3 tetrahedra, corners with seven PK3P2 trigonal bipyramids, and edges with two PK2P3 trigonal bipyramids. The P–P bond length is 2.18 Å. In the third P+0.27- site, P+0.27- is bonded to one K1+ and three P+0.27- atoms to form PKP3 tetrahedra that share corners with three equivalent KP7 pentagonal bipyramids, corners with two equivalent PK2P3 square pyramids, corners with two PKP3 tetrahedra, and corners with seven PK3P2 trigonal bipyramids. There are one shorter (2.18 Å) and one longer (2.26 Å) P–P bond lengths. In the fourth P+0.27- site, P+0.27- is bonded to two equivalent K1+ and three P+0.27- atoms to form PK2P3 trigonal bipyramids that share corners with two equivalent KP7 pentagonal bipyramids, corners with four equivalent PK2P3 square pyramids, corners with four PKP3 tetrahedra, corners with seven PK3P2 trigonal bipyramids, and an edgeedge with one PK3P2 trigonal bipyramid. There are one shorter (2.23 Å) and one longer (2.27 Å) P–P bond lengths. In the fifth P+0.27- site, P+0.27- is bonded to three K1+ and two equivalent P+0.27- atoms to form PK3P2 trigonal bipyramids that share corners with two equivalent PK2P3 square pyramids, corners with six PKP3 tetrahedra, corners with ten PK3P2 trigonal bipyramids, and edges with two equivalent PK2P3 square pyramids. In the sixth P+0.27- site, P+0.27- is bonded to one K1+ and three P+0.27- atoms to form distorted PKP3 tetrahedra that share a cornercorner with one KP7 pentagonal bipyramid, corners with three equivalent PK2P3 square pyramids, corners with two PKP3 tetrahedra, and corners with seven PK3P2 trigonal bipyramids.
DOI: 10.17188/1191316
title: Materials Data on CrAs2 by Materials Project

description: CrAs2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr6+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Cr–As bond distances ranging from 2.47–2.66 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to five equivalent Cr6+ atoms. In the second As3- site, As3- is bonded in a 3-coordinate geometry to three equivalent Cr6+ and three equivalent As3- atoms. There are one shorter (2.45 Å) and two longer (2.65 Å) As–As bond lengths.
DOI: 10.17188/1191317
title: Materials Data on CrAsRh by Materials Project

description: CrRhAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cr is bonded in a 11-coordinate geometry to six equivalent Rh and five As atoms. There are two shorter (2.88 Å) and four longer (2.98 Å) Cr–Rh bond lengths. There are one shorter (2.65 Å) and four longer (2.72 Å) Cr–As bond lengths. Rh is bonded in a 12-coordinate geometry to six equivalent Cr and four As atoms. There are two shorter (2.46 Å) and two longer (2.50 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six equivalent Cr and three equivalent Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to three equivalent Cr and six equivalent Rh atoms.
DOI: 10.17188/1191318
title: Materials Data on K2CuAs by Materials Project

description: K2CuAs crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are a spread of K–As bond distances ranging from 3.42–3.54 Å. Cu1+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cu–As bond lengths are 2.36 Å. As3- is bonded in a 10-coordinate geometry to eight equivalent K1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1191319
title: Materials Data on Na2CuAs by Materials Project

description: Na2CuAs crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a distorted see-saw-like geometry to four equivalent As3- atoms. There are a spread of Na–As bond distances ranging from 3.02–3.14 Å. Cu1+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cu–As bond lengths are 2.35 Å. As3- is bonded in a 10-coordinate geometry to eight equivalent Na1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1191320
title: Materials Data on Li2CuAs by Materials Project

description: Li2CuAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form a mixture of distorted corner, edge, and face-sharing LiAs4 tetrahedra. There are one shorter (2.66 Å) and three longer (2.75 Å) Li–As bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.42 Å. As3- is bonded in a 11-coordinate geometry to eight equivalent Li1+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1191321
title: Materials Data on KZnAs by Materials Project

description: KZnAs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. All K–As bond lengths are 3.60 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Zn–As bond lengths are 2.46 Å. As3- is bonded in a distorted trigonal planar geometry to six equivalent K1+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1191322
title: Materials Data on Be2C by Materials Project

description: Be2C is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent C4- atoms to form a mixture of edge and corner-sharing BeC4 tetrahedra. All Be–C bond lengths are 1.87 Å. C4- is bonded in a body-centered cubic geometry to eight equivalent Be2+ atoms.
DOI: 10.17188/1191323
title: Materials Data on NpAsS by Materials Project

description: NpAsS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np5+ is bonded in a 5-coordinate geometry to four equivalent As3- and five equivalent S2- atoms. All Np–As bond lengths are 3.07 Å. There are four shorter (2.79 Å) and one longer (2.80 Å) Np–S bond lengths. As3- is bonded to four equivalent Np5+ and four equivalent As3- atoms to form distorted AsNp4As4 hexagonal bipyramids that share corners with four equivalent AsNp4As4 hexagonal bipyramids, corners with twelve equivalent SNp5 square pyramids, edges with four equivalent AsNp4As4 hexagonal bipyramids, edges with four equivalent SNp5 square pyramids, and faces with four equivalent AsNp4As4 hexagonal bipyramids. All As–As bond lengths are 2.73 Å. S2- is bonded to five equivalent Np5+ atoms to form distorted SNp5 square pyramids that share corners with twelve equivalent AsNp4As4 hexagonal bipyramids, corners with four equivalent SNp5 square pyramids, edges with four equivalent AsNp4As4 hexagonal bipyramids, and edges with eight equivalent SNp5 square pyramids.
DOI: 10.17188/1191324
title: Materials Data on PaAs by Materials Project

description: PaAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa3+ is bonded to six equivalent As3- atoms to form a mixture of corner and edge-sharing PaAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–As bond lengths are 2.90 Å. As3- is bonded to six equivalent Pa3+ atoms to form a mixture of corner and edge-sharing AsPa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191325
title: Materials Data on YAsPt by Materials Project

description: YPtAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing YAs6Pt6 cuboctahedra. All Y–Pt bond lengths are 3.24 Å. All Y–As bond lengths are 3.06 Å. In the second Y3+ site, Y3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing YAs6Pt6 cuboctahedra. All Y–Pt bond lengths are 3.05 Å. All Y–As bond lengths are 3.22 Å. Pt2- is bonded in a 9-coordinate geometry to six Y3+ and three equivalent As1- atoms. All Pt–As bond lengths are 2.50 Å. As1- is bonded in a 9-coordinate geometry to six Y3+ and three equivalent Pt2- atoms.
DOI: 10.17188/1191326
title: Materials Data on Sr2As by Materials Project

description: Sr2As crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to five equivalent As atoms. There are one shorter (3.14 Å) and four longer (3.53 Å) Sr–As bond lengths. In the second Sr site, Sr is bonded in a distorted square co-planar geometry to four equivalent As atoms. All Sr–As bond lengths are 3.32 Å. As is bonded in a 9-coordinate geometry to nine Sr atoms.
DOI: 10.17188/1191327
title: Materials Data on Sr5As3 by Materials Project

description: Sr5As3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted T-shaped geometry to three equivalent As atoms. There are two shorter (3.11 Å) and one longer (3.20 Å) Sr–As bond lengths. In the second Sr site, Sr is bonded to six equivalent As atoms to form a mixture of distorted corner, edge, and face-sharing SrAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Sr–As bond lengths are 3.34 Å. As is bonded in a 7-coordinate geometry to seven Sr atoms.
DOI: 10.17188/1191328
title: Materials Data on P by Materials Project

description: P is black P structured and crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two P sheets oriented in the (0, 1, 0) direction. P is bonded in a trigonal non-coplanar geometry to three equivalent P atoms. There are two shorter (2.22 Å) and one longer (2.26 Å) P–P bond lengths.
DOI: 10.17188/1191329
title: Materials Data on YFe2 by Materials Project

description: YFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Y–Fe bond lengths are 3.02 Å. Fe is bonded to six equivalent Y and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeY6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å.
DOI: 10.17188/1191330
title: Materials Data on Zn3As2 by Materials Project

description: Zn3As2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.84 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.89 Å. In the third Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.44–2.72 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms.
DOI: 10.17188/1191331
title: Materials Data on MgSiN2 by Materials Project

description: MgSiN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with four equivalent MgN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. All Mg–N bond lengths are 2.11 Å. Si4+ is bonded to four equivalent N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent MgN4 tetrahedra. All Si–N bond lengths are 1.76 Å. N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing NMg2Si2 tetrahedra.
DOI: 10.17188/1191332
title: Materials Data on MgCN2 by Materials Project

description: MgCN2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Mg–N bond lengths are 2.09 Å. C4+ is bonded to four equivalent N3- atoms to form corner-sharing CN4 tetrahedra. All C–N bond lengths are 1.51 Å. N3- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent C4+ atoms.
DOI: 10.17188/1191333
title: Materials Data on BeCN2 by Materials Project

description: BeCN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Be2+ is bonded to four equivalent N3- atoms to form BeN4 tetrahedra that share corners with four equivalent BeN4 tetrahedra and corners with eight equivalent CN4 tetrahedra. All Be–N bond lengths are 1.70 Å. C4+ is bonded to four equivalent N3- atoms to form CN4 tetrahedra that share corners with four equivalent CN4 tetrahedra and corners with eight equivalent BeN4 tetrahedra. All C–N bond lengths are 1.50 Å. N3- is bonded to two equivalent Be2+ and two equivalent C4+ atoms to form corner-sharing NBe2C2 tetrahedra.
DOI: 10.17188/1191334
title: Materials Data on BeSiN2 by Materials Project

description: BeSiN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Be2+ is bonded to four equivalent N3- atoms to form BeN4 tetrahedra that share corners with four equivalent BeN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. All Be–N bond lengths are 1.78 Å. Si4+ is bonded to four equivalent N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent BeN4 tetrahedra. All Si–N bond lengths are 1.75 Å. N3- is bonded to two equivalent Be2+ and two equivalent Si4+ atoms to form corner-sharing NBe2Si2 tetrahedra.
DOI: 10.17188/1191335
title: Materials Data on LuB2C by Materials Project

description: LuB2C crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There are two shorter (2.54 Å) and two longer (2.55 Å) Lu–C bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two equivalent C3- atoms. Both B–C bond lengths are 1.62 Å. In the second B site, B is bonded in a distorted single-bond geometry to one C3- atom. The B–C bond length is 1.59 Å. C3- is bonded in a 7-coordinate geometry to four equivalent Lu3+ and three B atoms.
DOI: 10.17188/1191336
title: Materials Data on TbB2C by Materials Project

description: TbB2C crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Tb4+ is bonded in a distorted see-saw-like geometry to four equivalent C4- atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Tb–C bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to one B and two equivalent C4- atoms. The B–B bond length is 1.76 Å. Both B–C bond lengths are 1.63 Å. In the second B site, B is bonded in a distorted single-bond geometry to one B and one C4- atom. The B–C bond length is 1.59 Å. C4- is bonded in a 7-coordinate geometry to four equivalent Tb4+ and three B atoms.
DOI: 10.17188/1191337
title: Materials Data on LuCo3B2 by Materials Project

description: LuCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Lu–B bond lengths are 2.85 Å. Co1+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.08 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Lu3+ and six equivalent Co1+ atoms.
DOI: 10.17188/1191338
title: Materials Data on PrPd3 by Materials Project

description: PrPd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Pd atoms to form a mixture of corner and face-sharing PrPd12 cuboctahedra. All Pr–Pd bond lengths are 2.99 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent Pr atoms.
DOI: 10.17188/1191339
title: Materials Data on GaSe by Materials Project

description: GaSe is black P-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of four GaSe sheets oriented in the (0, 0, 1) direction. Ga2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All Ga–Se bond lengths are 2.50 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga2+ atoms.
DOI: 10.17188/1191340
title: Materials Data on Fe2B4Mo by Materials Project

description: MoFe2B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mo2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. There are eight shorter (2.35 Å) and four longer (2.47 Å) Mo–B bond lengths. Fe2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.06–2.19 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Mo2+, two equivalent Fe2+, and three B+1.50- atoms. There is two shorter (1.79 Å) and one longer (1.87 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to two equivalent Mo2+, five equivalent Fe2+, and two equivalent B+1.50- atoms.
DOI: 10.17188/1191341
title: Materials Data on KNa2Sb by Materials Project

description: Na2KSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Na1+ and six equivalent Sb3- atoms. All K–Na bond lengths are 3.38 Å. All K–Sb bond lengths are 3.90 Å. Na1+ is bonded to four equivalent K1+ and four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing NaK4Sb4 tetrahedra. All Na–Sb bond lengths are 3.38 Å. Sb3- is bonded in a distorted body-centered cubic geometry to six equivalent K1+ and eight equivalent Na1+ atoms.
DOI: 10.17188/1191342
title: Materials Data on La(P3Ru)4 by Materials Project

description: LaRu4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent P1- atoms to form LaP12 cuboctahedra that share faces with eight equivalent RuP6 octahedra. All La–P bond lengths are 3.13 Å. Ru+2.25+ is bonded to six equivalent P1- atoms to form RuP6 octahedra that share corners with six equivalent RuP6 octahedra and faces with two equivalent LaP12 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. All Ru–P bond lengths are 2.37 Å. P1- is bonded in a 5-coordinate geometry to one La3+, two equivalent Ru+2.25+, and two equivalent P1- atoms. There are one shorter (2.30 Å) and one longer (2.34 Å) P–P bond lengths.