cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192256
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1192257
title: Materials Data on LaTm(Ge2Ir)2 by Materials Project

description: TmLa(IrGe2)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to six equivalent Ir and nine Ge atoms. There are two shorter (3.23 Å) and four longer (3.27 Å) Tm–Ir bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.97–3.49 Å. La is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All La–Ir bond lengths are 3.26 Å. There are a spread of La–Ge bond distances ranging from 3.32–3.44 Å. Ir is bonded in a 10-coordinate geometry to three equivalent Tm, two equivalent La, and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.49–2.60 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to three equivalent Tm, one La, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.70 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to one Tm, four equivalent La, and two equivalent Ir atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm, four equivalent La, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.60 Å.
DOI: 10.17188/1192258
title: Materials Data on Ce(Al10Co)2 by Materials Project

description: Ce(CoAl10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.12 Å) and twelve longer (3.21 Å) Ce–Al bond lengths. Co is bonded to twelve Al atoms to form corner-sharing CoAl12 cuboctahedra. There are six shorter (2.55 Å) and six longer (2.76 Å) Co–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Ce and twelve equivalent Al atoms. All Al–Al bond lengths are 3.09 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Co and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.82 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to one Ce, one Co, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.88 Å.
DOI: 10.17188/1192259
title: Materials Data on Lu2SiO5 by Materials Project

description: Lu2SiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.16–2.27 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.72 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Lu3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form distorted edge-sharing OLu4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one Si4+ atom.
DOI: 10.17188/1192260
title: Materials Data on TbPt2 by Materials Project

description: Pt2Tb is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb4+ is bonded in a 12-coordinate geometry to twelve equivalent Pt2- atoms. All Tb–Pt bond lengths are 3.20 Å. Pt2- is bonded to six equivalent Tb4+ and six equivalent Pt2- atoms to form a mixture of edge, face, and corner-sharing PtTb6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.73 Å.
DOI: 10.17188/1192261
title: Materials Data on Na2Si2O5 by Materials Project

description: Na2Si2O5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent SiO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with four equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1192262
title: Materials Data on CsErSiS4 by Materials Project

description: CsErSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.88 Å. Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent ErS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent ErS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Er–S bond distances ranging from 2.76–2.93 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one ErS7 pentagonal bipyramid and edges with three equivalent ErS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Er3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Er3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Er3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Er3+, and one Si4+ atom.
DOI: 10.17188/1192263
title: Materials Data on RbC10 by Materials Project

description: RbC10 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to twenty-two C+0.10- atoms. There are a spread of Rb–C bond distances ranging from 3.36–3.68 Å. There are three inequivalent C+0.10- sites. In the first C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and three C+0.10- atoms. There is one shorter (1.43 Å) and two longer (1.45 Å) C–C bond length. In the second C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and three C+0.10- atoms. The C–C bond length is 1.45 Å. In the third C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to three equivalent Rb1+ and three C+0.10- atoms. The C–C bond length is 1.43 Å.
DOI: 10.17188/1192264
title: Materials Data on Ti(MnP6)2 by Materials Project

description: TiMn2P12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded in a 8-coordinate geometry to eight P+0.67- atoms. There are a spread of Ti–P bond distances ranging from 2.55–2.71 Å. Mn2+ is bonded to six P+0.67- atoms to form MnP6 octahedra that share corners with five PTiP3 tetrahedra and an edgeedge with one MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.20–2.33 Å. There are six inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.67- atoms. There are a spread of P–P bond distances ranging from 2.20–2.24 Å. In the second P+0.67- site, P+0.67- is bonded to one Ti4+ and three P+0.67- atoms to form distorted PTiP3 tetrahedra that share corners with four equivalent MnP6 octahedra and corners with four PTiP3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–72°. There are a spread of P–P bond distances ranging from 2.22–2.31 Å. In the third P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to one Ti4+, one Mn2+, and two P+0.67- atoms. The P–P bond length is 2.21 Å. In the fourth P+0.67- site, P+0.67- is bonded to one Ti4+, one Mn2+, and two P+0.67- atoms to form distorted PTiMnP2 tetrahedra that share a cornercorner with one MnP6 octahedra and corners with four PTiP3 tetrahedra. The corner-sharing octahedral tilt angles are 67°. The P–P bond length is 2.28 Å. In the fifth P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to one Ti4+, one Mn2+, and two P+0.67- atoms. In the sixth P+0.67- site, P+0.67- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.67- atoms.
DOI: 10.17188/1192265
title: Materials Data on Ba3MgSb2O9 by Materials Project

description: Ba3MgSb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent SbO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent MgO6 octahedra, and faces with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.97–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six equivalent SbO6 octahedra. There are six shorter (2.97 Å) and six longer (2.99 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Mg–O bond lengths are 2.13 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MgO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.96 Å) and three longer (2.10 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1192266
title: Materials Data on SrSn by Materials Project

description: SrSn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to seven equivalent Sn atoms. There are five shorter (3.48 Å) and two longer (3.67 Å) Sr–Sn bond lengths. Sn is bonded in a 9-coordinate geometry to seven equivalent Sr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å.
DOI: 10.17188/1192270
title: Materials Data on Sr3MgRhO6 by Materials Project

description: Sr3MgRhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.75 Å. Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Mg–O bond lengths are 2.19 Å. Rh4+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent MgO6 pentagonal pyramids. All Rh–O bond lengths are 2.04 Å. O2- is bonded to four equivalent Sr2+, one Mg2+, and one Rh4+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4MgRh octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1192271
title: Materials Data on SrCu2SnS4 by Materials Project

description: SrCu2SnS4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.11–3.35 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+, two equivalent Cu1+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SSr2Cu2Sn trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Cu1+, and one Sn4+ atom.
DOI: 10.17188/1192272
title: Materials Data on K5SnAs3 by Materials Project

description: K5SnAs3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with three equivalent SnAs4 tetrahedra, corners with five KAs4 tetrahedra, an edgeedge with one KAs4 tetrahedra, and an edgeedge with one SnAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.33–3.40 Å. In the second K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with three equivalent KAs4 tetrahedra, corners with five equivalent SnAs4 tetrahedra, and edges with two KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.38–3.56 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.43–3.92 Å. In the fourth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.36–3.65 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of K–As bond distances ranging from 3.34–3.58 Å. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with eight KAs4 tetrahedra, an edgeedge with one KAs4 tetrahedra, and an edgeedge with one SnAs4 tetrahedra. There are a spread of Sn–As bond distances ranging from 2.67–2.77 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to seven K1+ and one Sn4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Sn4+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to seven K1+ and one Sn4+ atom.
DOI: 10.17188/1192274
title: Materials Data on Ba10P6SO24 by Materials Project

description: Ba10P6SO24 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one S2- and seven O2- atoms. The Ba–S bond length is 3.21 Å. There are a spread of Ba–O bond distances ranging from 2.70–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.88 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.69 Å) and three longer (2.74 Å) Ba–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. S2- is bonded in an octahedral geometry to six equivalent Ba2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom.
DOI: 10.17188/1192275
title: Materials Data on NaAg3S2 by Materials Project

description: NaAg3S2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form edge-sharing NaS6 octahedra. All Na–S bond lengths are 2.99 Å. Ag1+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.49 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1192276
title: Materials Data on Er2SiO5 by Materials Project

description: Er2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.60 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with four equivalent SiO4 tetrahedra, edges with three equivalent ErO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.24–2.44 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ErO7 pentagonal bipyramids and an edgeedge with one ErO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Er3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Si4+ atom.
DOI: 10.17188/1192277
title: Materials Data on Sm3Si6N11 by Materials Project

description: Sm3Si6N11 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (2.57 Å) and four longer (2.60 Å) Sm–N bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sm–N bond distances ranging from 2.42–2.92 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.77 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to two Sm3+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing NSm2Si2 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sm3+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Sm3+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Sm3+ and two Si4+ atoms.