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DOE OSTI2020

Materials Data on Zn13Fe by Materials Project

FeZn13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe is bonded to twelve Zn atoms to form FeZn12 cuboctahedra that share corners with two equivalent FeZn12 cuboctahedra and faces with two equivalent ZnZn10Fe2 cuboctahedra. There are a spread of Fe–Zn bond distances ranging from 2.53–2.60 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Fe and ten Zn atoms to form distorted ZnZn10Fe2 cuboctahedra that share corners with two equivalent ZnZn10Fe2 cuboctahedra and faces with two equivalent FeZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.69–2.77 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.77 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.92 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.86 Å. In the fifth Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and ten Zn atoms. There are one shorter (2.57 Å) and one longer (2.76 Å) Zn–Zn bond lengths.

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DOE OSTI2020

Materials Data on NbAl3 by Materials Project

NbAl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent NbAl12 cuboctahedra, corners with eight equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen equivalent AlNb4Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.89 Å) Nb–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb and eight equivalent Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight equivalent NbAl12 cuboctahedra, edges with twenty-four AlNb4Al8 cuboctahedra, faces with six equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the second Al site, Al is bonded to four equivalent Nb and eight Al atoms to form AlNb4Al8 cuboctahedra that share corners with twelve equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen AlNb4Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgF3 by Materials Project

AgF3 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Ag3+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Ag–F bond distances ranging from 1.96–2.40 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Ag3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ag3+ atoms.

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DOE OSTI2020

Materials Data on CrNiO4 by Materials Project

NiCrO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.63 Å) and two longer (1.71 Å) Cr–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are two shorter (2.05 Å) and four longer (2.09 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Cd2O7 by Materials Project

Cd2V2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent CdO6 pentagonal pyramids and a cornercorner with one VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six equivalent VO4 tetrahedra and edges with three equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.27–2.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSO4 by Materials Project

NiSO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are two shorter (2.03 Å) and four longer (2.14 Å) Ni–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one S6+ atom.

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DOE OSTI2020

Materials Data on CrCdO4 by Materials Project

CrCdO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is two shorter (1.64 Å) and two longer (1.70 Å) Cr–O bond length. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are two shorter (2.30 Å) and four longer (2.33 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and one Cd2+ atom.

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DOE OSTI2020

Materials Data on CrCoO4 by Materials Project

CoCrO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.63 Å) and two longer (1.72 Å) Cr–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are two shorter (2.06 Å) and four longer (2.11 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSeO4 by Materials Project

NiSeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are two shorter (2.04 Å) and four longer (2.13 Å) Ni–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is two shorter (1.65 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 Ni2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPO4 by Materials Project

VPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent VO6 octahedra. There are two shorter (1.96 Å) and four longer (2.13 Å) V–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2FeMoO6 by Materials Project

Sr2FeMoO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.98 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There is two shorter (1.93 Å) and four longer (2.03 Å) Mo–O bond length. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.02 Å) and two longer (2.03 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNd2Mn2O7 by Materials Project

BaNd2Mn2O7 crystallizes in the tetragonal I4/mmm 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 equivalent MnO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.99 Å) Ba–O bond lengths. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.85 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mn–O bond distances ranging from 1.99–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to five equivalent Nd3+ and one Mn3+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPO4 by Materials Project

CrPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are two shorter (1.97 Å) and four longer (2.08 Å) Cr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom.

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DOE OSTI2020

Materials Data on Tl2MoO4 by Materials Project

Tl2MoO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.54–2.97 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.44 Å. In the third Tl1+ site, Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.79–3.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and three Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VFeO4 by Materials Project

FeVO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.69 Å) and two longer (1.81 Å) V–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are two shorter (2.00 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Fe3+ atom.

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DOE OSTI2020

Materials Data on CrAsO4 by Materials Project

CrAsO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSO4 by Materials Project

FeSO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are two shorter (2.06 Å) and four longer (2.24 Å) Fe–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCrO4 by Materials Project

MgCrO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are two shorter (2.09 Å) and four longer (2.14 Å) Mg–O bond lengths. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.63 Å) and two longer (1.70 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Cr6+ atom.

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