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DOE OSTI2020

Materials Data on CrP3(HO5)2 by Materials Project

CrH2P3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.51–1.64 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 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one 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. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrGa3(CoSe4)2 by Materials Project

CrGa3(CoSe4)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two CrGa3(CoSe4)2 sheets oriented in the (1, 0, 0) direction. Cr3+ is bonded to four Se2- atoms to form CrSe4 tetrahedra that share corners with three GaSe6 octahedra, corners with two equivalent CrSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Cr–Se bond distances ranging from 2.42–2.47 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with three GaSe6 octahedra and corners with six CoSe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Co–Se bond distances ranging from 2.31–2.34 Å. In the second Co2+ site, Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with three GaSe6 octahedra and corners with six CoSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are one shorter (2.30 Å) and three longer (2.31 Å) Co–Se bond lengths. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six Se2- atoms to form GaSe6 octahedra that share a cornercorner with one GaSe4 tetrahedra, corners with two equivalent CrSe4 tetrahedra, corners with three CoSe4 tetrahedra, and edges with six GaSe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.60–2.66 Å. In the second Ga3+ site, Ga3+ is bonded to six Se2- atoms to form GaSe6 octahedra that share a cornercorner with one CrSe4 tetrahedra, corners with two equivalent GaSe4 tetrahedra, corners with three CoSe4 tetrahedra, and edges with six GaSe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.59–2.64 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe6 octahedra, corners with two equivalent GaSe4 tetrahedra, and corners with four equivalent CrSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.44 Å) and one longer (2.45 Å) Ga–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cr3+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Co2+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Co2+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+ and three Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms. In the eighth Se2- site, Se2- is bonded to one Co2+ and three Ga3+ atoms to form distorted corner-sharing SeGa3Co trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on RbCrCuF6 by Materials Project

RbCrCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Rb–F bond distances ranging from 3.09–3.37 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 39–70°. There is four shorter (1.93 Å) and two longer (1.97 Å) Cr–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are two shorter (1.94 Å) and four longer (2.08 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+, one Cr3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(CrS2)2 by Materials Project

MnCr2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–S bond distances ranging from 2.26–2.50 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent MnS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are two shorter (2.40 Å) and four longer (2.52 Å) Mn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Cr3+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCrS2O by Materials Project

LaCrOS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to six S2- and three equivalent O2- atoms. There are a spread of La–S bond distances ranging from 3.08–3.26 Å. There are two shorter (2.33 Å) and one longer (2.48 Å) La–O bond lengths. Cr3+ is bonded to five S2- and one O2- atom to form distorted edge-sharing CrS5O octahedra. There are a spread of Cr–S bond distances ranging from 2.42–2.54 Å. The Cr–O bond length is 2.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three equivalent Cr3+ atoms. O2- is bonded to three equivalent La3+ and one Cr3+ atom to form a mixture of distorted corner and edge-sharing OLa3Cr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Cr5S8)2 by Materials Project

Ba(Cr5S8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.34–3.60 Å. There are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.34–2.52 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.53 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.38 Å) and two longer (2.41 Å) Cr–S bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–S bond distances ranging from 2.38–2.41 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Cr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the third S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CrSiO5 by Materials Project

Li3CrSiO5 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with two equivalent SiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent SiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent SiO6 octahedra, corners with three LiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with three equivalent SiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one SiO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three equivalent SiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one SiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Si–O bond distances ranging from 1.74–1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Cr3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi4CrSi octahedra. The corner-sharing octahedra tilt angles range from 6–15°. In the second O2- site, O2- is bonded to four Li1+, one Cr3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi4CrSi octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the third O2- site, O2- is bonded to three Li1+, one Cr3+, and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OLi3CrSi2 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the fourth O2- site, O2- is bonded to four Li1+, one Cr3+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi4CrSi octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Cr3+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi3Cr2Si octahedra. The corner-sharing octahedra tilt angles range from 2–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLiTi4CrO11 by Materials Project

LiSrTi4CrO11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.18 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 1.97–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ti4+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr3+ atom to form distorted corner-sharing OLiTi2Cr tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sr2+, one Ti4+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCrSe2O by Materials Project

LaCrOSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to three equivalent Se2- and three equivalent O2- atoms. All La–Se bond lengths are 3.23 Å. There are two shorter (2.38 Å) and one longer (2.46 Å) La–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four equivalent Se2- and two equivalent O2- atoms to form distorted CrSe4O2 octahedra that share corners with four equivalent CrSe6 octahedra and edges with two equivalent CrSe4O2 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cr–Se bond lengths are 2.64 Å. Both Cr–O bond lengths are 2.04 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four equivalent CrSe4O2 octahedra and edges with two equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.59 Å) and two longer (2.60 Å) Cr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent La3+ and two equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. O2- is bonded to three equivalent La3+ and one Cr3+ atom to form a mixture of corner and edge-sharing OLa3Cr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(CrSe2)2 by Materials Project

Mn(CrSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent MnSe6 octahedra, edges with six equivalent CrSe6 octahedra, and a faceface with one MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.52–2.62 Å. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with twelve equivalent CrSe6 octahedra, edges with two equivalent MnSe6 octahedra, and faces with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are two shorter (2.63 Å) and four longer (2.69 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and two equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing SeMn2Cr3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KCrF6 by Materials Project

Cs2KCrF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent CrF6 octahedra. All Cs–F bond lengths are 3.26 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.63 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.96 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one K1+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Sm2V3Cr5O24 by Materials Project

Sm2La6V3Cr5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.74–2.80 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.82 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. There are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.99 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one V3+, and one Cr3+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al7Cr(Bi2O9)2 by Materials Project

CrAl7(Bi2O9)2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There is two shorter (1.89 Å) and four longer (1.97 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.98 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with three AlO6 octahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with three AlO6 octahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.92 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Al3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Al3+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Cr3+, one Al3+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Cr2P4O15 by Materials Project

Na4Cr2P4O15 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one NaO6 pentagonal pyramid, corners with three PO4 tetrahedra, an edgeedge with one NaO6 pentagonal pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.87 Å. Cr3+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.80 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(Mo3Se4)2 by Materials Project

Cr(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.70 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.70 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. Cr3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.51–3.16 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Cr3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.17+ and one Cr3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Cr3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2AlCr(P2O7)2 by Materials Project

Na2CrAl(P2O7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.04 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.08 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(FeSe2)2 by Materials Project

Cr(FeSe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cr3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.45–2.51 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.36–2.50 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.35–2.57 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded to one Cr3+ and three Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing SeCrFe3 tetrahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two Fe+2.50+ atoms. In the fourth Se2- site, Se2- is bonded to one Cr3+ and three Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing SeCrFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(ReO3)2 by Materials Project

Cr(ReO3)2 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.89 Å) and four longer (2.00 Å) Cr–O bond length. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent ReO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Re–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr3+ and two equivalent Re+4.50+ atoms.

36 MATERIALS SCIENCE↗