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DOE OSTI2020

Materials Data on Ho(NiP)2 by Materials Project

HoNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ho–P bond lengths are 2.96 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.27 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.29 Å.

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DOE OSTI2020

Materials Data on Ho(FeSi)2 by Materials Project

HoFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.07 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.26 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.54 Å.

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Materials Data on Ho(CuSi)2 by Materials Project

HoCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.03 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(SiOs)2 by Materials Project

HoOs2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent Os+1.50- atoms. All Ho–Os bond lengths are 3.19 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Ho3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.40 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(SiRu)2 by Materials Project

HoRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.21 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.38 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Ho3+ and four equivalent Ru+2.50+ atoms.

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DOE OSTI2020

Materials Data on Ho(CrSi)2 by Materials Project

HoCr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 2.98 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.45 Å.

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DOE OSTI2020

Materials Data on Ho(CoB)2 by Materials Project

HoCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Ho–B bond lengths are 2.87 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.01 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Ho3+ and four equivalent Co+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(MnSi)2 by Materials Project

HoMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.01 Å. Mn+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.36 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(CoSi)2 by Materials Project

HoCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.01 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.49 Å.

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Materials Data on Ho(Mo3Se4)2 by Materials Project

HoMo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.81 Å) and six longer (3.10 Å) Ho–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ho3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ho3+ and four equivalent Mo+2.17+ atoms.

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DOE OSTI2020

Materials Data on MgP(HO)7 by Materials Project

MgP(HO)7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbP(HO)2 by Materials Project

RbP(HO)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.11 Å. P5+ is bonded in a distorted tetrahedral geometry to two H1- and two equivalent O2- atoms. Both P–H bond lengths are 1.43 Å. Both P–O bond lengths are 1.52 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAs(HO)7 by Materials Project

CaAs(HO)7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.46 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one As5+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one As5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2P2(HO)18 by Materials Project

MgAl2P2(HO)18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuP(HO)5 by Materials Project

CuP(HO)5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PHO3 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.35 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 square pyramids. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.55 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 two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. 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 (1.64 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 0.98 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 0.99 Å. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P5+ atom. 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 trigonal planar geometry to one Cu2+, one P5+, and one H+0.60+ 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↗
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Materials Data on Rb3Sc(HO)6 by Materials Project

Rb3Sc(HO)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to four equivalent H1+ and eight equivalent O2- atoms. There are two shorter (3.00 Å) and two longer (3.08 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.88–3.22 Å. Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.16 Å. H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+, one Sc3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3As2(HO)16 by Materials Project

Zn3As2(HO)16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are four shorter (2.06 Å) and two longer (2.28 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.14 Å) Zn–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of As–O bond distances ranging from 1.68–1.76 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and three H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tm(HO)3 by Materials Project

Tm(HO)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tm–O bond distances ranging from 2.36–2.67 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Tm3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tm3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Tm3+ and one H1+ atom.

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