cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201120
title: Materials Data on FeSb by Materials Project

description: FeSb is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent Sb3- atoms to form a mixture of face, edge, and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.64 Å. Sb3- is bonded in a 6-coordinate geometry to six equivalent Fe3+ atoms.
DOI: 10.17188/1201121
title: Materials Data on Na3B20 by Materials Project

description: Na3B20 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to twenty B atoms. There are a spread of Na–B bond distances ranging from 2.67–3.06 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to twenty B atoms. There are a spread of Na–B bond distances ranging from 2.97–3.11 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.64–1.95 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.86 Å. In the third B site, B is bonded in a 1-coordinate geometry to two equivalent Na and six B atoms. There is one shorter (1.73 Å) and two longer (1.84 Å) B–B bond length. In the fourth B site, B is bonded in a 1-coordinate geometry to four Na and five B atoms. There is one shorter (1.67 Å) and four longer (1.76 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Na and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the sixth B site, B is bonded in a 3-coordinate geometry to four Na and five B atoms. The B–B bond length is 1.71 Å.
DOI: 10.17188/1201122
title: Materials Data on DySi by Materials Project

description: DySi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to seven equivalent Si atoms. There are a spread of Dy–Si bond distances ranging from 2.95–3.13 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Dy and two equivalent Si atoms. Both Si–Si bond lengths are 2.50 Å.
DOI: 10.17188/1201123
title: Materials Data on LiBiP2O7 by Materials Project

description: LiBiP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two equivalent BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.51 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom.
DOI: 10.17188/1201124
title: Materials Data on ErAg by Materials Project

description: ErAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Er–Ag bond lengths are 3.13 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1201125
title: Materials Data on BiP2O7 by Materials Project

description: BiP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.30 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is three shorter (1.54 Å) and one longer (1.61 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.50+ atoms.
DOI: 10.17188/1201126
title: Materials Data on Pa3As4 by Materials Project

description: Pa3As4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pa4+ is bonded to eight equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing PaAs8 hexagonal bipyramids. There are four shorter (2.93 Å) and four longer (3.01 Å) Pa–As bond lengths. As3- is bonded to six equivalent Pa4+ atoms to form a mixture of distorted edge, face, and corner-sharing AsPa6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.
DOI: 10.17188/1201127
title: Materials Data on Li4Cu(PO4)2 by Materials Project

description: Li4Cu(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.63 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi3P trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing OLi3P tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing OLi3P tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1201129
title: Materials Data on V4As3 by Materials Project

description: V4As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded to five As3- atoms to form VAs5 square pyramids that share corners with six equivalent VAs6 octahedra, corners with six equivalent VAs5 trigonal bipyramids, edges with two equivalent VAs6 octahedra, edges with two equivalent VAs5 square pyramids, edges with two equivalent VAs5 trigonal bipyramids, and a faceface with one VAs6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of V–As bond distances ranging from 2.47–2.51 Å. In the second V+2.25+ site, V+2.25+ is bonded to six As3- atoms to form VAs6 octahedra that share corners with four equivalent VAs6 octahedra, corners with six equivalent VAs5 square pyramids, corners with two equivalent VAs5 trigonal bipyramids, edges with four equivalent VAs6 octahedra, edges with three equivalent VAs5 trigonal bipyramids, a faceface with one VAs6 octahedra, and a faceface with one VAs5 square pyramid. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–As bond distances ranging from 2.39–2.68 Å. In the third V+2.25+ site, V+2.25+ is bonded to five As3- atoms to form distorted VAs5 trigonal bipyramids that share corners with four VAs6 octahedra, corners with six equivalent VAs5 square pyramids, edges with three equivalent VAs6 octahedra, edges with two equivalent VAs5 square pyramids, and edges with four equivalent VAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of V–As bond distances ranging from 2.50–2.59 Å. In the fourth V+2.25+ site, V+2.25+ is bonded to six As3- atoms to form VAs6 octahedra that share corners with eight equivalent VAs6 octahedra, corners with four equivalent VAs5 trigonal bipyramids, edges with two equivalent VAs6 octahedra, edges with four equivalent VAs5 square pyramids, and faces with two equivalent VAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.45 Å) and four longer (2.62 Å) V–As bond lengths. In the fifth V+2.25+ site, V+2.25+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.50 Å) and two longer (2.57 Å) V–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to eight V+2.25+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six V+2.25+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to seven V+2.25+ atoms.
DOI: 10.17188/1201130
title: Materials Data on AlSb by Materials Project

description: AlSb is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Al3+ is bonded to four equivalent Sb3- atoms to form corner-sharing AlSb4 tetrahedra. All Al–Sb bond lengths are 2.70 Å. Sb3- is bonded to four equivalent Al3+ atoms to form corner-sharing SbAl4 tetrahedra.
DOI: 10.17188/1201134
title: Materials Data on U2C3 by Materials Project

description: U2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. U6+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. There are three shorter (2.44 Å) and three longer (2.53 Å) U–C bond lengths. C4- is bonded to four equivalent U6+ and one C4- atom to form a mixture of distorted edge and corner-sharing CU4C trigonal bipyramids. The C–C bond length is 1.44 Å.
DOI: 10.17188/1201135
title: Materials Data on Zr3Rh5 by Materials Project

description: Zr3Rh5 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 in a 9-coordinate geometry to nine Rh atoms. There are a spread of Zr–Rh bond distances ranging from 2.63–2.99 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to ten Rh atoms. There are a spread of Zr–Rh bond distances ranging from 2.75–2.98 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Zr atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to six Zr atoms. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five Zr atoms.
DOI: 10.17188/1201136
title: Materials Data on Li2Cu(PO3)4 by Materials Project

description: Li2Cu(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and a faceface with one CuO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.59 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two PO4 tetrahedra, and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with two PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1201137
title: Materials Data on LiCu(PO3)4 by Materials Project

description: LiCu(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.35 Å. Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (1.88 Å) Cu–O bond length. There are four 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 1.47–1.62 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 1.48–1.62 Å. In the third 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 1.48–1.61 Å. In the fourth 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 1.48–1.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom.
DOI: 10.17188/1201138
title: Materials Data on Li2Cu(PO3)4 by Materials Project

description: Li2Cu(PO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.41 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–50°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third 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 1.49–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one P5+ atom.
DOI: 10.17188/1201139
title: Materials Data on DyAs by Materials Project

description: DyAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent As3- atoms to form a mixture of edge and corner-sharing DyAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–As bond lengths are 2.91 Å. As3- is bonded to six equivalent Dy3+ atoms to form a mixture of edge and corner-sharing AsDy6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1201141
title: Materials Data on DyCo2 by Materials Project

description: DyCo2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Co atoms. All Dy–Co bond lengths are 2.97 Å. Co is bonded to six equivalent Dy and six equivalent Co atoms to form a mixture of edge, face, and corner-sharing CoDy6Co6 cuboctahedra. All Co–Co bond lengths are 2.53 Å.