cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268629
title: Materials Data on Tb3Si2Cl5O6 by Materials Project

description: Tb3Si2O6Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to two O2- and five Cl1- atoms to form distorted TbCl5O2 pentagonal bipyramids that share corners with four equivalent TbCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, an edgeedge with one TbCl2O6 hexagonal bipyramid, and edges with two equivalent TbCl5O2 pentagonal bipyramids. Both Tb–O bond lengths are 2.24 Å. There are a spread of Tb–Cl bond distances ranging from 2.67–2.88 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- and two equivalent Cl1- atoms to form distorted TbCl2O6 hexagonal bipyramids that share corners with four equivalent TbCl2O6 hexagonal bipyramids, edges with two equivalent TbCl5O2 pentagonal bipyramids, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.37 Å) and two longer (2.89 Å) Tb–O bond lengths. Both Tb–Cl bond lengths are 2.71 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TbCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent TbCl2O6 hexagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. 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 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Tb3+ and two equivalent Si4+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Tb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms.
DOI: 10.17188/1268630
title: Materials Data on SrSeO3 by Materials Project

description: SrSeO3 is Potassium chlorate-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.10 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and one Se4+ atom.
DOI: 10.17188/1268631
title: Materials Data on Na3Eu(CO3)3 by Materials Project

description: Na3Eu(CO3)3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.67 Å. In the third 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 2.42–2.73 Å. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.46–2.58 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Eu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Eu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted square co-planar geometry to two Na1+, one Eu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Eu3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Eu3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Eu3+, and one C4+ atom.
DOI: 10.17188/1268632
title: Materials Data on NbBiO4 by Materials Project

description: BiNbO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There are a spread of Nb–O bond distances ranging from 1.87–2.25 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There are a spread of Nb–O bond distances ranging from 1.87–2.28 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.08 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and one Bi3+ atom.
DOI: 10.17188/1268633
title: Materials Data on Na2Er2B2O7 by Materials Project

description: Na2Er2B2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.82 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.25–2.51 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.62 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 1.36–1.40 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 1.37–1.42 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Er3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the third O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Er3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Er3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Er3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom.
DOI: 10.17188/1268634
title: Materials Data on Ta9Pb12O20F29 by Materials Project

description: Pb12Ta9O20F29 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- and one F1- atom to form corner-sharing TaO5F octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Ta–O bond distances ranging from 1.91–2.00 Å. The Ta–F bond length is 2.11 Å. In the second Ta5+ site, Ta5+ is bonded to four O2- and two F1- atoms to form corner-sharing TaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Ta–O bond distances ranging from 1.88–1.99 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Ta–F bond lengths. In the third Ta5+ site, Ta5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing TaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Ta–O bond lengths are 1.94 Å. Both Ta–F bond lengths are 1.96 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.32–2.77 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.48–2.82 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Pb–F bond distances ranging from 2.32–2.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Pb2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta5+ and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta5+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ta5+ and two equivalent Pb2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms.
DOI: 10.17188/1268635
title: Materials Data on PH9C(NO)4 by Materials Project

description: CN4H7H2PO4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two aminoguanidinium molecules and one H2PO4 sheet oriented in the (0, 0, 1) direction. In the H2PO4 sheet, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1268636
title: Materials Data on TmNbO4 by Materials Project

description: TmNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.29–2.40 Å. Nb5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1268637
title: Materials Data on AsH5C2(OF3)2 by Materials Project

description: C2AsH5(OF3)2 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2AsH5(OF3)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.09 Å. The C–O bond length is 1.48 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.09 Å. Both C–O bond lengths are 1.28 Å. As3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.51 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one As3- and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3- atom.
DOI: 10.17188/1268638
title: Materials Data on Li2CrF6 by Materials Project

description: Li2CrF6 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CrF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are two shorter (2.04 Å) and four longer (2.08 Å) Li–F bond lengths. Cr4+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is two shorter (1.85 Å) and four longer (1.87 Å) Cr–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Cr4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cr4+ atom.
DOI: 10.17188/1268641
title: Materials Data on NaPO3 by Materials Project

description: NaPO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.50 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and edges with four NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.42–2.56 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 PO4 tetrahedra and corners with five NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with five NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.
DOI: 10.17188/1268642
title: Materials Data on SrTaF7 by Materials Project

description: SrTaF7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.51–2.95 Å. Ta5+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ta–F bond distances ranging from 1.94–2.03 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sr2+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Ta5+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Ta5+ atom.
DOI: 10.17188/1268643
title: Materials Data on KGaCuF6 by Materials Project

description: KCuGaF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.07 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four GaF6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Cu–F bond distances ranging from 1.91–2.43 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Ga–F bond distances ranging from 1.88–1.95 Å. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 37–67°. There are a spread of Ga–F bond distances ranging from 1.87–1.97 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cu2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ga3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cu2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+, one Cu2+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one Ga3+ atom.