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DOE OSTI2020

Materials Data on MnCuO2 by Materials Project

CuMnO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form edge-sharing MnO6 octahedra. There are four shorter (1.99 Å) and two longer (2.28 Å) Mn–O bond lengths. Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. O2- is bonded to three equivalent Mn2+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OMn3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSO4 by Materials Project

ZnSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.33 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBF5 by Materials Project

AgFBF4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent BF4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ag–F bond distances ranging from 2.05–2.39 Å. B3+ is bonded to four equivalent F1- atoms to form BF4 tetrahedra that share corners with four equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All B–F bond lengths are 1.42 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ag2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Co3O8 by Materials Project

Co3V2O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.74–1.82 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four equivalent CoO6 octahedra. There are two shorter (2.07 Å) and four longer (2.13 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V5+ and three Co2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH4SeO5 by Materials Project

CoH4SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to five O2- atoms to form edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 2.04–2.18 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 distorted 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 third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Co2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Ni3O8 by Materials Project

Ni3V2O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.73–1.83 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four equivalent NiO6 octahedra. There are two shorter (2.04 Å) and four longer (2.10 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V5+ and three Ni2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Ni2+ atoms.

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Materials Data on BaYFe2O5 by Materials Project

YBaFe2O5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.17 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.44 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on EuDyCuS3 by Materials Project

DyEuCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with two equivalent DyS6 octahedra, corners with six equivalent EuS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, edges with four equivalent EuS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Dy–S bond distances ranging from 2.73–2.76 Å. Eu2+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with six equivalent DyS6 octahedra, corners with three equivalent CuS4 tetrahedra, edges with four equivalent DyS6 octahedra, edges with two equivalent EuS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent EuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Eu–S bond distances ranging from 2.95–3.23 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent EuS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with four equivalent DyS6 octahedra, and edges with three equivalent EuS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.32–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Dy3+, three equivalent Eu2+, and one Cu1+ atom. In the second S2- site, S2- is bonded to two equivalent Dy3+, two equivalent Eu2+, and one Cu1+ atom to form distorted SEu2Dy2Cu square pyramids that share corners with four equivalent SEu2Dy2Cu2 octahedra, edges with three equivalent SEu2Dy2Cu2 octahedra, and edges with two equivalent SEu2Dy2Cu square pyramids. The corner-sharing octahedra tilt angles range from 46–87°. In the third S2- site, S2- is bonded to two equivalent Dy3+, two equivalent Eu2+, and two equivalent Cu1+ atoms to form distorted SEu2Dy2Cu2 octahedra that share corners with two equivalent SEu2Dy2Cu2 octahedra, corners with four equivalent SEu2Dy2Cu square pyramids, edges with two equivalent SEu2Dy2Cu2 octahedra, and edges with three equivalent SEu2Dy2Cu square pyramids. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
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Materials Data on YCuPbS3 by Materials Project

YCuPbS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.75 Å) and two longer (2.76 Å) Y–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent YS6 octahedra. There are two shorter (2.32 Å) and two longer (2.41 Å) Cu–S bond lengths. Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.04–3.70 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Y3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, and three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGd2Al2O7 by Materials Project

Gd2SrAl2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are four shorter (2.65 Å) and eight longer (2.79 Å) Sr–O bond lengths. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.68 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five equivalent AlO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Al–O bond distances ranging from 1.88–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Gd3+ and one Al3+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Al2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.55–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

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DOE OSTI2020

Materials Data on Na2UO4 by Materials Project

Na2UO4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are four shorter (2.49 Å) and two longer (2.53 Å) Na–O bond lengths. U6+ is bonded to six O2- atoms to form UO6 octahedra that share edges with two equivalent UO6 octahedra and edges with eight equivalent NaO6 octahedra. There are two shorter (1.95 Å) and four longer (2.18 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one U6+ atom.

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Materials Data on AlBiO3 by Materials Project

BiAlO3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is three shorter (1.90 Å) and three longer (2.00 Å) Al–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.35 Å) and three longer (2.48 Å) Bi–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.

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Materials Data on CuSeO4 by Materials Project

CuSeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.36 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Se–O bond distances ranging from 1.66–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSeO4 by Materials Project

CuSeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are two shorter (1.95 Å) and four longer (2.19 Å) Cu–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is two shorter (1.67 Å) and two longer (1.71 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaBi4BrO8 by Materials Project

TaBi4O8Br crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Ta–O bond distances ranging from 1.91–2.14 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.88 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.31 Å. There are a spread of Bi–Br bond distances ranging from 3.48–3.59 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.47–3.60 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two Bi3+ atoms. Br1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms.

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