cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204191
title: Materials Data on LiNiN by Materials Project

description: LiNiN crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.09 Å. Ni2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.71 Å. N3- is bonded to three equivalent Li1+ and two equivalent Ni2+ atoms to form corner-sharing NLi3Ni2 trigonal bipyramids.
DOI: 10.17188/1204192
title: Materials Data on Li21Si5 by Materials Project

description: Li21Si5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are twelve inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. Both Li–Li bond lengths are 2.65 Å. There are a spread of Li–Si bond distances ranging from 2.62–2.85 Å. In the second Li site, Li is bonded in a distorted trigonal planar geometry to six Li and three equivalent Si atoms. There are three shorter (2.70 Å) and three longer (2.87 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.72 Å. In the third Li site, Li is bonded in a 10-coordinate geometry to six Li and four Si atoms. All Li–Li bond lengths are 2.44 Å. There are one shorter (2.72 Å) and three longer (2.80 Å) Li–Si bond lengths. In the fourth Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Si atoms. There are two shorter (2.65 Å) and one longer (2.67 Å) Li–Li bond lengths. There are a spread of Li–Si bond distances ranging from 2.83–2.99 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. All Li–Si bond lengths are 2.72 Å. In the sixth Li site, Li is bonded in a 1-coordinate geometry to three Li and three Si atoms. The Li–Li bond length is 2.69 Å. There are one shorter (2.66 Å) and two longer (2.92 Å) Li–Si bond lengths. In the seventh Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. Both Li–Li bond lengths are 2.66 Å. There are one shorter (2.68 Å) and two longer (2.84 Å) Li–Si bond lengths. In the eighth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. All Li–Si bond lengths are 2.76 Å. In the ninth Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Si atoms. There are three shorter (2.77 Å) and three longer (2.88 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.82 Å. In the tenth Li site, Li is bonded in a 12-coordinate geometry to nine Li and three equivalent Si atoms. There are three shorter (2.65 Å) and three longer (2.90 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.79 Å. In the eleventh Li site, Li is bonded in a distorted bent 150 degrees geometry to two Li and two Si atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Li–Si bond lengths. In the twelfth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Li and three equivalent Si atoms. All Li–Si bond lengths are 2.70 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to twelve Li atoms to form distorted face-sharing SiLi12 cuboctahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to thirteen Li atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to thirteen Li atoms. In the fourth Si site, Si is bonded in a 10-coordinate geometry to thirteen Li atoms.
DOI: 10.17188/1204193
title: Materials Data on B3H5 by Materials Project

description: B5H9BH is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four boranediylradical molecules and four B5H9 clusters. In each B5H9 cluster, there are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There is one shorter (1.19 Å) and two longer (1.31 Å) B–H bond length. In the second B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.38 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fourth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the fifth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms.
DOI: 10.17188/1204195
title: Materials Data on LaB2Ru3 by Materials Project

description: LaRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to two equivalent La, twelve equivalent Ru, and six equivalent B atoms. Both La–La bond lengths are 3.03 Å. All La–Ru bond lengths are 3.19 Å. All La–B bond lengths are 3.24 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent La and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Ru atoms.
DOI: 10.17188/1204196
title: Materials Data on Ni20(SnB2)3 by Materials Project

description: Ni20(B2Sn)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent B and one Sn atom. Both Ni–B bond lengths are 2.14 Å. The Ni–Sn bond length is 2.58 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent B and one Sn atom. All Ni–B bond lengths are 2.09 Å. The Ni–Sn bond length is 2.51 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms.
DOI: 10.17188/1204197
title: Materials Data on YBRh3 by Materials Project

description: YRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded to twelve equivalent Rh atoms to form YRh12 cuboctahedra that share corners with twelve equivalent YRh12 cuboctahedra, faces with six equivalent YRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Y–Rh bond lengths are 2.98 Å. Rh is bonded to four equivalent Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.11 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent YRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1204198
title: Materials Data on LaSi2Rh3 by Materials Project

description: LaRh3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to twelve equivalent Rh and six equivalent Si atoms. All La–Rh bond lengths are 3.37 Å. All La–Si bond lengths are 3.26 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent La and four equivalent Si atoms. All Rh–Si bond lengths are 2.46 Å. Si is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Rh atoms.
DOI: 10.17188/1204199
title: Materials Data on Ta4O by Materials Project

description: Ta4O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a square co-planar geometry to four equivalent O atoms. All Ta–O bond lengths are 2.30 Å. In the second Ta site, Ta is bonded in a single-bond geometry to four equivalent Ta and one O atom. All Ta–Ta bond lengths are 2.81 Å. The Ta–O bond length is 2.10 Å. In the third Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. O is bonded to six Ta atoms to form a mixture of edge and corner-sharing OTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1204200
title: Materials Data on Pr3Sb5O12 by Materials Project

description: Pr3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.73 Å) Pr–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.25 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Sb3+ atom.
DOI: 10.17188/1204201
title: Materials Data on HoClO by Materials Project

description: HoOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ho–O bond lengths are 2.24 Å. There are four shorter (3.07 Å) and one longer (3.11 Å) Ho–Cl bond lengths. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ho3+ atoms.
DOI: 10.17188/1204202
title: Materials Data on Ta2Mn4Si5 by Materials Project

description: Ta2Mn4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ta5+ is bonded to six Si4- atoms to form distorted TaSi6 octahedra that share corners with four equivalent TaSi6 octahedra, corners with six equivalent MnSi7 pentagonal bipyramids, edges with two equivalent TaSi6 octahedra, faces with two equivalent TaSi6 octahedra, and faces with four equivalent MnSi7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.59 Å) and four longer (2.61 Å) Ta–Si bond lengths. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to seven Si4- atoms to form distorted MnSi7 pentagonal bipyramids that share corners with six equivalent TaSi6 octahedra, corners with six equivalent MnSi7 pentagonal bipyramids, edges with three equivalent MnSi7 pentagonal bipyramids, faces with four equivalent TaSi6 octahedra, and faces with two equivalent MnSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Mn–Si bond distances ranging from 2.46–2.91 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.31–2.81 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Ta5+, five Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ta5+ and five Mn+2.50+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Mn+2.50+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.59 Å.
DOI: 10.17188/1204203
title: Materials Data on MgNiBi by Materials Project

description: MgNiBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Bi atoms. All Mg–Ni bond lengths are 2.72 Å. All Mg–Bi bond lengths are 3.14 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.72 Å. Bi is bonded in a distorted q6 geometry to six equivalent Mg and four equivalent Ni atoms.
DOI: 10.17188/1204204
title: Materials Data on Nb10Ge7 by Materials Project

description: Nb10Ge7 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and six Ge atoms. Both Nb–Nb bond lengths are 3.01 Å. There are a spread of Nb–Ge bond distances ranging from 2.62–2.94 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to five Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.66–3.00 Å. In the third Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Nb and two equivalent Ge atoms. Both Nb–Nb bond lengths are 3.13 Å. There are one shorter (2.42 Å) and one longer (2.60 Å) Nb–Ge bond lengths. In the fourth Nb site, Nb is bonded in a 4-coordinate geometry to two equivalent Nb and four Ge atoms. Both Nb–Nb bond lengths are 2.79 Å. There are two shorter (2.73 Å) and two longer (2.75 Å) Nb–Ge bond lengths. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to six Nb and six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.73–3.44 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six Nb and one Ge atom. The Ge–Ge bond length is 2.32 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Nb atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Nb and three equivalent Ge atoms. In the fourth Ge site, Ge is bonded in an octahedral geometry to six equivalent Nb atoms. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to seven Nb atoms.
DOI: 10.17188/1204205
title: Materials Data on YAlGe by Materials Project

description: YAlGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Y–Al bond lengths are 3.19 Å. There are a spread of Y–Ge bond distances ranging from 2.96–3.09 Å. Al is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Ge atoms. All Al–Ge bond lengths are 2.73 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Al atoms.
DOI: 10.17188/1204206
title: Materials Data on TlClO3 by Materials Project

description: TlClO3 is Ammonia-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three ramor molecules and three ClO3 clusters. In each ClO3 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.
DOI: 10.17188/1204208
title: Materials Data on Tl(ZnSb)2 by Materials Project

description: Tl(ZnSb)2 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional and consists of two Tl ribbons oriented in the (0, 0, 1) direction and one ZnSb framework. In each Tl ribbon, Tl1+ is bonded in a 2-coordinate geometry to two equivalent Tl1+ atoms. Both Tl–Tl bond lengths are 3.74 Å. In the ZnSb framework, Zn2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of corner and edge-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.67–2.74 Å. Sb+2.50- is bonded to four equivalent Zn2+ atoms to form a mixture of corner and edge-sharing SbZn4 tetrahedra.
DOI: 10.17188/1204209
title: Materials Data on Tl2(CdSb)3 by Materials Project

description: Tl2(CdSb)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.89–3.23 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent Tl1+ and four Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing CdTl2Sb4 tetrahedra. Both Cd–Tl bond lengths are 3.36 Å. There are a spread of Cd–Sb bond distances ranging from 2.91–3.00 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.91–3.02 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to two equivalent Cd2+, two equivalent Tl1+, and two equivalent Sb+2.67- atoms. Both Tl–Tl bond lengths are 3.73 Å. Both Tl–Sb bond lengths are 3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Sb+2.67- atoms. There are two shorter (3.43 Å) and one longer (3.51 Å) Tl–Sb bond lengths. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to four Cd2+ and three Tl1+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to five Cd2+ and two equivalent Tl1+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to three Cd2+ and one Sb+2.67- atom. The Sb–Sb bond length is 2.87 Å.
DOI: 10.17188/1204210
title: Materials Data on NdSi2Rh3 by Materials Project

description: NdRh3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to twelve equivalent Rh and six equivalent Si atoms. All Nd–Rh bond lengths are 3.35 Å. All Nd–Si bond lengths are 3.23 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent Si atoms. All Rh–Si bond lengths are 2.45 Å. Si is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Rh atoms.
DOI: 10.17188/1204211
title: Materials Data on Sr5U3O14 by Materials Project

description: Sr5U3O14 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.97 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with three UO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, edges with three UO6 octahedra, and edges with three equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Sr–O bond distances ranging from 2.50–2.77 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with three UO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, edges with three UO6 octahedra, and edges with three equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Sr–O bond distances ranging from 2.46–2.66 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent UO6 octahedra, corners with four SrO7 pentagonal bipyramids, and edges with four SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of U–O bond distances ranging from 1.96–2.15 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four SrO7 pentagonal bipyramids, and edges with four SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of U–O bond distances ranging from 2.04–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one U6+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share a cornercorner with one OSr3U tetrahedra and corners with three equivalent OSr2U2 trigonal pyramids. In the third O2- site, O2- is bonded to two Sr2+ and two U6+ atoms to form distorted OSr2U2 trigonal pyramids that share corners with three equivalent OSr3U tetrahedra and a cornercorner with one OSr2U2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two U6+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom.
DOI: 10.17188/1204212
title: Materials Data on RbMnSe2 by Materials Project

description: RbMnSe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Rb–Se bond lengths are 3.58 Å. Mn3+ is bonded to four equivalent Se2- atoms to form corner-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.45 Å. Se2- is bonded in a distorted water-like geometry to four equivalent Rb1+ and two equivalent Mn3+ atoms.