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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuP2(HO)4 by Materials Project

CuP2(HO)4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CuP2(HO)4 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.97 Å. P1+ is bonded in a distorted tetrahedral geometry to two H1+ and two O2- atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2PHO5 by Materials Project

Cu2(OH)PO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent CuO5 trigonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.44 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four equivalent CuO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Cu–O bond distances ranging from 1.94–2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuP2(HO3)2 by Materials Project

CuP2(HO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P5+ atom. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuP2(H2O3)2 by Materials Project

CuP2(H2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P5+ atom. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. In the third H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one P5+, and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu9P4(HO10)2 by Materials Project

Cu9P4(HO10)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent CuO5 square pyramids, corners with four PO4 tetrahedra, corners with two CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.38 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid, corners with three PO4 tetrahedra, corners with two CuO5 trigonal bipyramids, and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.20 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two equivalent CuO5 square pyramids, corners with three PO4 tetrahedra, corners with two CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.26 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four PO4 tetrahedra and corners with five CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.40 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 CuO5 square pyramids and corners with four CuO5 trigonal bipyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with six CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3P2H2O9 by Materials Project

Cu3P2H2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.53 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.64 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.33 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 four equivalent CuO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuP(HO)5 by Materials Project

CuP(HO)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuP(HO)5 sheet oriented in the (1, 0, 0) direction. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent PHO3 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.27 Å. P5+ is bonded to one H+0.60+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H+0.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H+0.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one P5+, and one H+0.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPHO4 by Materials Project

CuPHO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent PO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.42 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuP2(HO)4 by Materials Project

CuP2(HO)4 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one CuP2(HO)4 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PH2O2 tetrahedra and edges with two equivalent CuO6 octahedra. There are two shorter (1.93 Å) and four longer (2.22 Å) Cu–O bond lengths. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. In the second P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P1+ atom.

36 MATERIALS SCIENCE↗