cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301462
title: Materials Data on Li3YbPCO7 by Materials Project

description: Li3YbCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.63 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.38 Å. Yb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.74 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Yb2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Yb2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Yb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Yb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Yb2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Yb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Yb2+, and one P5+ atom.
DOI: 10.17188/1301463
title: Materials Data on Li3CuPCO7 by Materials Project

description: Li3CuCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.06 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 1.98–2.75 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.09 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Cu2+, and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu2+, and one C4+ atom. In the sixth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with two equivalent OLi3P tetrahedra and corners with two equivalent OLi2CuP trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1301466
title: Materials Data on K2ScPCO7 by Materials Project

description: K2ScCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.15 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.18 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Sc3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sc3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Sc3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Sc3+, and one P5+ atom.
DOI: 10.17188/1301467
title: Materials Data on K2PrPCO7 by Materials Project

description: K2PrCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.09 Å. Pr3+ is bonded to six O2- atoms to form distorted PrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.38–2.48 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Pr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent K1+, one Pr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Pr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Pr3+, and one P5+ atom.
DOI: 10.17188/1301468
title: Materials Data on Na2Ge2O5 by Materials Project

description: Na2Ge2O5 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 to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four GeO4 tetrahedra, corners with four NaO5 trigonal bipyramids, an edgeedge with one GeO4 tetrahedra, and edges with four NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.70 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four GeO4 tetrahedra, corners with four NaO5 trigonal bipyramids, an edgeedge with one GeO4 tetrahedra, and edges with four NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.71 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra, corners with four NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra, corners with four NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.72–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded to four Na1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing ONa4Ge trigonal bipyramids. In the third O2- site, O2- is bonded to four Na1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing ONa4Ge trigonal bipyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms.
DOI: 10.17188/1301469
title: Materials Data on La4(B2O5)3 by Materials Project

description: La4(B2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.84 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.75 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent La3+ and two equivalent B3+ atoms.
DOI: 10.17188/1301470
title: Materials Data on K3SrPCO7 by Materials Project

description: K3SrCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.00 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share a cornercorner with one SrO6 octahedra, corners with two equivalent KO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one KO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one SrO6 octahedra, and a faceface with one KO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of K–O bond distances ranging from 2.68–3.15 Å. Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent KO7 pentagonal bipyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent KO7 pentagonal bipyramids, and faces with two equivalent KO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.44–2.64 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SrO6 octahedra, corners with four equivalent KO7 pentagonal bipyramids, and edges with two equivalent KO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–55°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Sr2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Sr2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Sr2+, and one P5+ atom.
DOI: 10.17188/1301471
title: Materials Data on KHfPCO7 by Materials Project

description: KHfCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.40 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.11 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.35 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Hf4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Hf4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Hf4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Hf4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Hf4+, and one P5+ atom.
DOI: 10.17188/1301472
title: Materials Data on Ca(SeO3)2 by Materials Project

description: Ca(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.56 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. In the second Se5+ site, Se5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Se5+ atoms.
DOI: 10.17188/1301473
title: Materials Data on K3BePCO7 by Materials Project

description: K3BeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.53–2.82 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.36 Å. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.55–1.60 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.34 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+, one Be2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent K1+, one Be2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Be2+, and one P5+ atom.
DOI: 10.17188/1301474
title: Materials Data on Lu2B4O9 by Materials Project

description: Lu2B4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Lu–O bond distances ranging from 2.26–2.62 Å. In the second Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.60 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 two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.55 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Lu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Lu3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Lu3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Lu3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Lu3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Lu3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Lu3+ and two B3+ atoms.
DOI: 10.17188/1301475
title: Materials Data on K2CePCO7 by Materials Project

description: K2CeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.09 Å. Ce3+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.36–2.47 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Ce3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ce3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ce3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ce3+, and one P5+ atom.