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DOE OSTI2020

Materials Data on U(HO)8 by Materials Project

U(HO)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U is bonded to eight O atoms to form distorted edge-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.43 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second 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 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 two O atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent U, one H, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted water-like geometry to one U and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to three H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2B3(HO)13 by Materials Project

Ca2B3(HO)13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.67 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 1.46–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. 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 1.48–1.52 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 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 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. In the eleventh 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 twelfth 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 thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VP2(HO)6 by Materials Project

VP2(HO)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent PH2O2 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.33 Å. P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are three inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (1.97 Å) H–O bond length. 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 single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two equivalent H atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cr(HO)8 by Materials Project

Na2Cr(HO)8 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 six O2- atoms to form NaO6 octahedra that share corners with two equivalent CrO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.94 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. There are eight 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. In the eighth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CuB2(HO)12 by Materials Project

Ca2CuB2(HO)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. 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 0.97 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 0.98 Å. In the fourth 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 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 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Cu2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Cu2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+, one B3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Tl(HO)7 by Materials Project

Ba2Tl(HO)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to one H1+ and eight O2- atoms. The Ba–H bond length is 2.87 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.06 Å. Tl3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.21–2.40 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and 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. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one Tl3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Tl3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Tl3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu(HO)4 by Materials Project

LiCu(HO)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 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 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cu3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Cu3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Cu3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu(HO)4 by Materials Project

Li2Cu(HO)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Li–H bond length is 2.17 Å. There are a spread of Li–O bond distances ranging from 2.02–2.43 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Li–O bond distances ranging from 2.21–2.31 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.02 Å) Cu–O bond length. 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 0.97 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 Li1+ and 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 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 Li1+, one Cu2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cu2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cu2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+, one Cu2+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2P(HO)6 by Materials Project

Li2P(HO)6 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.98 Å) and two longer (2.01 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form corner-sharing LiO6 octahedra. All Li–O bond lengths are 2.21 Å. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All P–O bond lengths are 1.55 Å. There are two 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBe(HO)4 by Materials Project

SrBe(HO)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.73 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share edges with four equivalent BeO4 tetrahedra. There are four shorter (2.60 Å) and four longer (2.72 Å) Sr–O bond lengths. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share edges with two equivalent SrO8 hexagonal bipyramids. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. There are two 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 0.97 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+, one Be2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+, one Be2+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsP(HO)2 by Materials Project

CsP(HO)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one H1- and six equivalent O2- atoms. The Cs–H bond length is 3.35 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.32 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 distorted single-bond geometry to one Cs1+ and 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 Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaTe(HO)6 by Materials Project

KNaTe(HO)6 crystallizes in the trigonal P31c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to three equivalent H1+ and six O2- atoms. All K–H bond lengths are 2.86 Å. There are three shorter (2.91 Å) and three longer (3.14 Å) K–O bond lengths. Na1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.43 Å) and three longer (2.57 Å) Na–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Te–O bond lengths are 1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Na1+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VP3(HO)6 by Materials Project

VP3(HO)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PH2O2 tetrahedra. There are a spread of V–O bond distances ranging from 2.02–2.06 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PH2O2 tetrahedra. There are a spread of V–O bond distances ranging from 2.03–2.06 Å. There are six inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. Both P–H bond lengths are 1.42 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 O2- atoms to form distorted PH2O2 tetrahedra that share corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the third P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two VO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. Both P–O bond lengths are 1.53 Å. In the fourth P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. Both P–O bond lengths are 1.53 Å. In the fifth P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. 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. In the sixth P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are twelve 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. In the sixth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the seventh H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the eighth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the ninth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the tenth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the eleventh H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the twelfth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P+2.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Al(HO)8 by Materials Project

Na5Al(HO)8 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.39 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.37 Å. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent AlO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.54 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of Al–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Al3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnP(HO)7 by Materials Project

MnP(HO)7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 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 1.00 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 (1.61 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 one O2- atom. The H–O bond length is 0.99 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 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi(HO)6 by Materials Project

MgSi(HO)6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Si–O bond distances ranging from 1.80–1.84 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 1.00 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 Mg2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi(HO)6 by Materials Project

MgSi(HO)6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Si–O bond distances ranging from 1.80–1.84 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 1.00 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 Mg2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Syntheses and Crystal Structures of Rare-Earth Oxyapatites Ca 2 RE 8 (SiO 4 ) 6 O 2 (RE = Pr, Tb, Ho, Tm)

Four different rare-earth oxyapatites of Ca 2 RE 8 (SiO 4 ) 6 O 2 (RE = Pr, Tb, Ho, Tm) were synthesized using a solution-based method followed by drying, calcination, and high-temperature sintering in air. X-ray powder diffraction and Raman spectroscopy were performed on the synthesized oxyapatites. Here, the RE oxyapatites crystallize in the hexagonal space group P6 3 /m with similar unit cell parameters, increasing linearly with larger RE cations. The unit cell volumes increase linearly whereas the densities decrease nonlinearly with larger RE cations. Raman spectra showed intense bands of the symmetric bending and stretching modes of SiO 4 at ~ 400 and 860 cm -1 regions, respectively. The bands generally shifted to higher frequencies with smaller RE cations in the structures.

36 MATERIALS SCIENCE↗