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DOE OSTI2020

Materials Data on La(HO)3 by Materials Project

La(OH)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one La(OH)3 sheet oriented in the (1, 0, 0) direction. La3+ is bonded to six O2- atoms to form distorted edge-sharing LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.42–2.49 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 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (1, 0, 0) direction. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(HO)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(HO)3 by Materials Project

Lu(OH)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Lu(OH)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form edge-sharing LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.15–2.25 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form edge-sharing LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.27 Å. There are six 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 0.97 Å. In the fourth 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 fifth 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 sixth 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Lu3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Lu3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KB6(HO)6 by Materials Project

KB6(H2O3)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dihydrogen molecules and one KB6(H2O3)2 framework. In the KB6(H2O3)2 framework, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.72–2.99 Å. There are six inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one B and one O atom. The B–B bond length is 1.63 Å. The B–O bond length is 1.24 Å. In the second B site, B is bonded in a 5-coordinate geometry to five 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 distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to two equivalent B and one H atom. The B–H bond length is 1.21 Å. In the fifth B site, B is bonded in a bent 120 degrees geometry to one B and two O atoms. There is one shorter (1.35 Å) and one longer (1.45 Å) B–O bond length. In the sixth B site, B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.55 Å) B–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one B and one H atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one B, and one H atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two B and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one B, and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Al–O bond distances ranging from 1.91–1.98 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 1.00 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSn(HO)6 by Materials Project

BaSn(OH)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.10 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. There are six 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 0.99 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 single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. 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 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Sn4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sn4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sn4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Sn4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sn4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAl2P2(HO)18 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(HO)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(HO)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Al–O bond distances ranging from 1.89–2.00 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 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded to two equivalent Al3+ and two H1+ atoms to form distorted corner-sharing OAl2H2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbP3(HO)6 by Materials Project

Yb(H2PO2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Yb(H2PO2)3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PH2O2 tetrahedra. There are two shorter (2.31 Å) and four longer (2.32 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PH2O2 tetrahedra. There are four shorter (2.30 Å) and two longer (2.33 Å) Yb–O bond lengths. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 32°. Both P–H bond lengths are 1.43 Å. Both P–O bond lengths are 1.52 Å. In the second P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is one shorter (1.42 Å) and one longer (1.43 Å) P–H bond length. Both P–O bond lengths are 1.52 Å. In the third P+2.33+ site, P+2.33+ is bonded to two equivalent H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two YbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. Both P–H bond lengths are 1.43 Å. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. There are five inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(HO)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgFe2P2(HO)18 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(HO)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KB6(HO)6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2FeP2(HO)18 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAlP2(HO)15 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗