cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193010
title: Materials Data on Nb7P4 by Materials Project

description: Nb7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Nb sites. In the first Nb site, Nb is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.58–3.01 Å. In the second Nb site, Nb is bonded to five P atoms to form a mixture of distorted face, edge, and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.50–2.59 Å. In the third Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.60–2.91 Å. In the fourth Nb site, Nb is bonded to five P atoms to form a mixture of distorted face, edge, and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.46–2.62 Å. In the fifth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Nb–P bond distances ranging from 2.48–2.73 Å. In the sixth Nb site, Nb is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.60–3.05 Å. In the seventh Nb site, Nb is bonded in a square co-planar geometry to four P atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Nb–P bond lengths. In the eighth Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.53 Å) and two longer (2.69 Å) Nb–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the third P site, P is bonded to seven Nb atoms to form a mixture of distorted edge and corner-sharing PNb7 pentagonal bipyramids. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Nb atoms.
DOI: 10.17188/1193011
title: Materials Data on RbSm(PO3)4 by Materials Project

description: RbSm(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.42 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sm3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Sm3+, and one P5+ atom.
DOI: 10.17188/1193012
title: Materials Data on Mg2B2O5 by Materials Project

description: Mg2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.30 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one B3+ atom.
DOI: 10.17188/1193013
title: Materials Data on Fe7C3 by Materials Project

description: Fe7C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent C atoms. Both Fe–C bond lengths are 2.04 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent C atoms. There is one shorter (1.93 Å) and two longer (2.00 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent C atoms. All Fe–C bond lengths are 1.98 Å. C is bonded in a 6-coordinate geometry to six Fe atoms.
DOI: 10.17188/1193014
title: Materials Data on BaTb2O4 by Materials Project

description: BaTb2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.97 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Tb–O bond distances ranging from 2.27–2.37 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Tb–O bond distances ranging from 2.28–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Tb3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tb3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Tb3+ atoms to form distorted edge-sharing OBa2Tb3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tb3+ atoms.
DOI: 10.17188/1193015
title: Materials Data on Ho2Cu(B2O5)2 by Materials Project

description: Ho2Cu(B2O5)2 is Esseneite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.61 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.35 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of B–O bond distances ranging from 1.43–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent BO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one Cu2+, and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+, one Cu2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ho3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one B3+ atom.
DOI: 10.17188/1193021
title: Materials Data on Ta3S2 by Materials Project

description: Ta3S2 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a bent 150 degrees geometry to two equivalent Ta and two equivalent S atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Ta–Ta bond lengths. Both Ta–S bond lengths are 2.46 Å. In the second Ta site, Ta is bonded to twelve Ta atoms to form TaTa12 cuboctahedra that share corners with two equivalent TaTa12 cuboctahedra, corners with twelve STa4 trigonal pyramids, edges with four STa4 trigonal pyramids, faces with two equivalent TaTa12 cuboctahedra, and faces with four STa4 trigonal pyramids. There are a spread of Ta–Ta bond distances ranging from 2.83–2.96 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to two equivalent Ta and three S atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.55 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to two equivalent Ta and four S atoms. There are a spread of Ta–S bond distances ranging from 2.45–2.73 Å. There are two inequivalent S sites. In the first S site, S is bonded to four Ta atoms to form distorted STa4 trigonal pyramids that share corners with three equivalent TaTa12 cuboctahedra, corners with nine STa4 trigonal pyramids, an edgeedge with one TaTa12 cuboctahedra, an edgeedge with one STa4 trigonal pyramid, and a faceface with one TaTa12 cuboctahedra. In the second S site, S is bonded to four Ta atoms to form distorted STa4 trigonal pyramids that share corners with three equivalent TaTa12 cuboctahedra, corners with eight STa4 trigonal pyramids, an edgeedge with one TaTa12 cuboctahedra, and a faceface with one TaTa12 cuboctahedra.
DOI: 10.17188/1193022
title: Materials Data on HoAgS2 by Materials Project

description: HoAgS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Ho–S bond distances ranging from 2.73–2.76 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Ho–S bond distances ranging from 2.73–2.77 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Ho–S bond distances ranging from 2.73–2.77 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Ho–S bond distances ranging from 2.73–2.77 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.37 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.37 Å. In the third Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.42 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.41 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the second S2- site, S2- is bonded to three Ho3+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SHo3Ag2 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the fourth S2- site, S2- is bonded to three Ho3+ and two Ag1+ atoms to form a mixture of distorted edge and corner-sharing SHo3Ag2 square pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the sixth S2- site, S2- is bonded to three Ho3+ and two Ag1+ atoms to form a mixture of distorted edge and corner-sharing SHo3Ag2 square pyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the eighth S2- site, S2- is bonded to three Ho3+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SHo3Ag2 square pyramids.
DOI: 10.17188/1193024
title: Materials Data on SrGa4 by Materials Project

description: SrGa4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are eight shorter (3.42 Å) and eight longer (3.52 Å) Sr–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sr and five Ga atoms. There are one shorter (2.54 Å) and four longer (2.67 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Ga atoms.
DOI: 10.17188/1193027
title: Materials Data on Zr2CuGe4 by Materials Project

description: Zr2CuGe4 is Parent of FeAs superconductors-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Cu and eight Ge atoms to form distorted ZrCu4Ge8 cuboctahedra that share corners with four equivalent ZrCu4Ge8 cuboctahedra, edges with four equivalent ZrCu4Ge8 cuboctahedra, edges with eight equivalent CuZr4Cu4Ge4 cuboctahedra, faces with four equivalent ZrCu4Ge8 cuboctahedra, and faces with four equivalent CuZr4Cu4Ge4 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.10 Å) Zr–Cu bond lengths. There are four shorter (2.83 Å) and four longer (2.89 Å) Zr–Ge bond lengths. In the second Zr site, Zr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–3.15 Å. Cu is bonded to four equivalent Zr, four equivalent Cu, and four equivalent Ge atoms to form distorted CuZr4Cu4Ge4 cuboctahedra that share corners with four equivalent CuZr4Cu4Ge4 cuboctahedra, edges with eight equivalent ZrCu4Ge8 cuboctahedra, faces with four equivalent ZrCu4Ge8 cuboctahedra, and faces with eight equivalent CuZr4Cu4Ge4 cuboctahedra. All Cu–Cu bond lengths are 2.70 Å. All Cu–Ge bond lengths are 2.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Zr and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.70 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Cu atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Zr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.64 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Zr and four equivalent Ge atoms.
DOI: 10.17188/1193028
title: Materials Data on ThOs2 by Materials Project

description: ThOs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Th4+ is bonded in a 12-coordinate geometry to twelve equivalent Os2- atoms. All Th–Os bond lengths are 3.21 Å. Os2- is bonded to six equivalent Th4+ and six equivalent Os2- atoms to form a mixture of corner, edge, and face-sharing OsTh6Os6 cuboctahedra. All Os–Os bond lengths are 2.73 Å.
DOI: 10.17188/1193029
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one 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 are a spread of Si–O bond distances ranging from 1.61–1.63 Å. There are eight 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 bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1193030
title: Materials Data on PrCo9Si4 by Materials Project

description: PrCo9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Pr–Si bond lengths are 3.24 Å. There are three inequivalent Co+1.44+ sites. In the first Co+1.44+ site, Co+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.31–2.43 Å. In the second Co+1.44+ site, Co+1.44+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.46 Å) and two longer (2.53 Å) Co–Si bond lengths. In the third Co+1.44+ site, Co+1.44+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.31 Å. Si4- is bonded in a 12-coordinate geometry to two equivalent Pr3+, nine Co+1.44+, and one Si4- atom. The Si–Si bond length is 2.77 Å.
DOI: 10.17188/1193031
title: Materials Data on Ce2(SbPd3)3 by Materials Project

description: Ce2(Pd3Sb)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to eleven Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.06–3.62 Å. There are a spread of Ce–Sb bond distances ranging from 3.48–3.61 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to two equivalent Ce, eight Pd, and three Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–3.21 Å. There are one shorter (2.70 Å) and two longer (2.85 Å) Pd–Sb bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, seven Pd, and two equivalent Sb atoms. There are one shorter (2.89 Å) and two longer (2.97 Å) Pd–Pd bond lengths. Both Pd–Sb bond lengths are 2.62 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ce, six Pd, and three Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.26 Å. There are a spread of Pd–Sb bond distances ranging from 2.66–2.90 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, eight Pd, and two equivalent Sb atoms. Both Pd–Sb bond lengths are 2.64 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to four equivalent Ce and eight Pd atoms to form distorted face-sharing SbCe4Pd8 cuboctahedra. In the second Sb site, Sb is bonded in a 12-coordinate geometry to four equivalent Ce and eight Pd atoms.
DOI: 10.17188/1193032
title: Materials Data on Ti(SnO2)2 by Materials Project

description: Sn2TiO4 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.24 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Sn2+ atom.
DOI: 10.17188/1193033
title: Materials Data on Sr6Ga5N by Materials Project

description: Sr6Ga5N crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr is bonded in a distorted single-bond geometry to five Ga and one N atom. There are a spread of Sr–Ga bond distances ranging from 3.30–3.50 Å. The Sr–N bond length is 2.61 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six equivalent Sr and four Ga atoms. There are two shorter (2.75 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ga atoms. N is bonded in an octahedral geometry to six equivalent Sr atoms.