cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284253
title: Materials Data on Gd5AgSe8 by Materials Project

description: Gd5AgSe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.90–3.22 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.91 Å) and four longer (3.15 Å) Gd–Se bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.89 Å) and four longer (3.28 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Gd3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Gd3+ and one Ag1+ atom.
DOI: 10.17188/1284254
title: Materials Data on NiMo3S4 by Materials Project

description: Mo3NiS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent NiS4 tetrahedra, edges with five MoS5 square pyramids, and an edgeedge with one NiS4 tetrahedra. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the second Mo2+ site, Mo2+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with four equivalent NiS4 tetrahedra, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.55 Å. In the third Mo2+ site, Mo2+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with five equivalent NiS4 tetrahedra, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.54 Å. Ni2+ is bonded to four S2- atoms to form distorted NiS4 tetrahedra that share corners with twelve MoS5 square pyramids, an edgeedge with one MoS5 square pyramid, and an edgeedge with one NiS4 tetrahedra. There are a spread of Ni–S bond distances ranging from 2.23–2.42 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo2+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Mo2+ and two equivalent Ni2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo2+ and one Ni2+ atom.
DOI: 10.17188/1284259
title: Materials Data on Ag4SI by Materials Project

description: Ag4SI crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 7-coordinate geometry to three Ag, one S, and three equivalent I atoms. There are one shorter (2.87 Å) and two longer (2.99 Å) Ag–Ag bond lengths. The Ag–S bond length is 2.70 Å. There are one shorter (3.03 Å) and two longer (3.24 Å) Ag–I bond lengths. In the second Ag site, Ag is bonded in a linear geometry to two equivalent Ag and two equivalent S atoms. Both Ag–S bond lengths are 2.48 Å. S is bonded in a 6-coordinate geometry to six Ag atoms. I is bonded in a 6-coordinate geometry to six equivalent Ag atoms.
DOI: 10.17188/1284260
title: Materials Data on Na3AlP3NO9 by Materials Project

description: Na3AlP3O9N crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.09 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Na–N bond length is 2.98 Å. There are three shorter (2.51 Å) and three longer (2.65 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one AlO6 octahedra. There are three shorter (2.36 Å) and three longer (2.48 Å) Na–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one NaO6 octahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. P5+ is bonded to one N3- and three O2- atoms to form PNO3 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two equivalent PNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 42–67°. The P–N bond length is 1.72 Å. There is one shorter (1.51 Å) and two longer (1.54 Å) P–O bond length. N3- is bonded in a 3-coordinate geometry to one Na1+ and three equivalent P5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one P5+ atom.
DOI: 10.17188/1284261
title: Materials Data on Ce2Nd2O7 by Materials Project

description: Nd2Ce2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.40 Å) and four longer (2.41 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.44 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.70 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with five OCeNd3 tetrahedra. In the second O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form a mixture of distorted edge and corner-sharing OCeNd3 tetrahedra. In the third O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with six OCeNd3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with fourteen OCeNd3 tetrahedra and edges with five OCe4 tetrahedra.
DOI: 10.17188/1284269
title: Materials Data on U7Cd3O20 by Materials Project

description: U7Cd3O20 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent U+4.86+ sites. In the first U+4.86+ site, U+4.86+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.27–2.30 Å. In the second U+4.86+ site, U+4.86+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.26–2.32 Å. In the third U+4.86+ site, U+4.86+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.29 Å) and two longer (2.30 Å) U–O bond lengths. In the fourth U+4.86+ site, U+4.86+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.20–2.32 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.39–2.42 Å. In the second Cd2+ site, Cd2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.40–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two U+4.86+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OU2Cd2 tetrahedra. In the second O2- site, O2- is bonded to three U+4.86+ and one Cd2+ atom to form a mixture of edge and corner-sharing OU3Cd tetrahedra. In the third O2- site, O2- is bonded to three U+4.86+ and one Cd2+ atom to form a mixture of edge and corner-sharing OU3Cd tetrahedra. In the fourth O2- site, O2- is bonded to three U+4.86+ and one Cd2+ atom to form a mixture of edge and corner-sharing OU3Cd tetrahedra. In the fifth O2- site, O2- is bonded to three U+4.86+ and one Cd2+ atom to form OU3Cd tetrahedra that share corners with sixteen OU2Cd2 tetrahedra and edges with six OU3Cd tetrahedra. In the sixth O2- site, O2- is bonded to three U+4.86+ and one Cd2+ atom to form a mixture of edge and corner-sharing OU3Cd tetrahedra.
DOI: 10.17188/1284271
title: Materials Data on MgU2O6 by Materials Project

description: MgU2O6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.24–2.37 Å. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.31 Å. In the second U5+ site, U5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.20–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three U5+ atoms to form a mixture of edge and corner-sharing OMgU3 tetrahedra. In the second O2- site, O2- is bonded to one Mg2+ and three U5+ atoms to form a mixture of edge and corner-sharing OMgU3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two U5+ atoms to form a mixture of edge and corner-sharing OMg2U2 tetrahedra.
DOI: 10.17188/1284273
title: Materials Data on Zn4B2O7 by Materials Project

description: Zn4B2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.18 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.04 Å. In the fourth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.85–1.94 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.21 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent O2- atoms. Both B–O bond lengths are 1.27 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Zn2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Zn2+ atoms.
DOI: 10.17188/1284276
title: Materials Data on CePaO4 by Materials Project

description: PaCeO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.33 Å. Ce3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.42 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe2Pa2 tetrahedra.
DOI: 10.17188/1284278
title: Materials Data on Fe(Mo3Se4)2 by Materials Project

description: Fe(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.75 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.73 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.74 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.74 Å. Fe3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.41–2.57 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Fe3+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.17+ and one Fe3+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.17+ and one Fe3+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Fe3+ atom.
DOI: 10.17188/1284282
title: Materials Data on Nb12I21Br by Materials Project

description: Nb12I21Br crystallizes in the orthorhombic Pcc2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the second Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are two shorter (2.88 Å) and two longer (2.90 Å) Nb–I bond lengths. The Nb–Br bond length is 2.86 Å. In the third Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.02 Å. In the fourth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the fifth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.99 Å. In the sixth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.02 Å. There are eleven inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the sixth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the seventh I site, I is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the tenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eleventh I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. Br is bonded in a bent 150 degrees geometry to two equivalent Nb atoms.
DOI: 10.17188/1284289
title: Materials Data on Tl3In2Se5 by Materials Project

description: Tl3In2Se5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are five inequivalent Tl+1.67+ sites. In the first Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are one shorter (3.51 Å) and seven longer (3.52 Å) Tl–Se bond lengths. In the second Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. All Tl–Se bond lengths are 3.52 Å. In the third Tl+1.67+ site, Tl+1.67+ is bonded to four Se2- atoms to form TlSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Tl–Se bond lengths are 2.73 Å. In the fourth Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.47–3.54 Å. In the fifth Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.48–3.54 Å. There are four inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the second In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the third In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the fourth In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share edges with two equivalent TlSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å) In–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. The Se–Tl bond length is 2.73 Å. The Se–In bond length is 2.65 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl+1.67+ and two In+2.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl+1.67+ and two In+2.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl+1.67+ and two equivalent In+2.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl+1.67+ and two In+2.50+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl+1.67+ and two equivalent In+2.50+ atoms.