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Materials Data on Sr4LaCrFe4O15 by Materials Project

Sr4LaCrFe4O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.82 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.76 Å. Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cr–O bond distances ranging from 1.88–1.95 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five FeO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two Sr, two equivalent La, one Cr, and one Fe atom. In the second O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr4Fe2 octahedra and faces with six OSr3LaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Fe atoms. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Fe atoms. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Cr, and one Fe atom. In the sixth O site, O is bonded to three Sr, one La, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3LaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with nine OSr4Fe2 octahedra, edges with two OSr3LaFe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the eighth O site, O is bonded to three Sr, one La, and two Fe atoms to form distorted OSr3LaFe2 octahedra that share corners with eight OSr4Fe2 octahedra, edges with two OSr3LaFe2 octahedra, and faces with five OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one La, one Cr, and one Fe atom. In the tenth O site, O is bonded in a distorted linear geometry to three Sr, one La, one Cr, and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCr by Materials Project

CrV is Tungsten-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Cr atoms. All V–V bond lengths are 2.53 Å. All V–Cr bond lengths are 2.51 Å. Cr is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Cr atoms. All Cr–Cr bond lengths are 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2Ni by Materials Project

Cr2Ni is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr is bonded to six equivalent Cr and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing CrCr6Ni6 cuboctahedra. All Cr–Cr bond lengths are 2.32 Å. All Cr–Ni bond lengths are 2.72 Å. Ni is bonded in a 12-coordinate geometry to twelve equivalent Cr and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPO10 by Materials Project

CrO6PO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight phosphoric acid molecules and eight CrO6 clusters. In each CrO6 cluster, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.62–1.75 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.21 Å) and one longer (1.77 Å) O–O bond length. In the third O site, O is bonded in a single-bond geometry to one Cr and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a single-bond geometry to one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrFe3B2 by Materials Project

CrFe3B2 is Khatyrkite-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cr is bonded in a 7-coordinate geometry to eleven Fe and four equivalent B atoms. There are a spread of Cr–Fe bond distances ranging from 2.32–2.73 Å. All Cr–B bond lengths are 2.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to three equivalent Cr and four equivalent B atoms. All Fe–B bond lengths are 2.18 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to four equivalent Cr and four equivalent B atoms. All Fe–B bond lengths are 2.16 Å. B is bonded in a 10-coordinate geometry to two equivalent Cr, six Fe, and two equivalent B atoms. Both B–B bond lengths are 2.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCrNi by Materials Project

NiCrAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr is bonded to two equivalent Cr and four equivalent Ni atoms to form a mixture of distorted corner and edge-sharing CrCr2Ni4 cuboctahedra. Both Cr–Cr bond lengths are 2.16 Å. All Cr–Ni bond lengths are 2.45 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Cr, two equivalent Ni, and four equivalent Al atoms. Both Ni–Ni bond lengths are 2.39 Å. All Ni–Al bond lengths are 2.60 Å. Al is bonded in a 4-coordinate geometry to four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrO by Materials Project

CrO crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.10 Å. In the second Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Cr–O bond lengths. In the third Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.10 Å. In the fourth Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Cr–O bond lengths. In the fifth Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.10 Å. In the sixth Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Cr2+ atoms. In the second O2- site, O2- is bonded to four Cr2+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cr2+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to four Cr2+ atoms. In the fifth O2- site, O2- is bonded to four Cr2+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Cr2+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr6Cd(CuO6)2 by Materials Project

Cr6Cd(CuO6)2 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent CdO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CdO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CdO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CdO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CdO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CdO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are two shorter (2.00 Å) and two longer (2.02 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.04 Å) and one longer (2.07 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are two shorter (2.02 Å) and two longer (2.05 Å) Cu–O bond lengths. Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. All Cd–O bond lengths are 2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr3+ and one Cd2+ atom to form distorted OCr3Cd tetrahedra that share corners with three OCr3Cd tetrahedra, corners with three OCr3Cu trigonal pyramids, edges with two OCr3Cd tetrahedra, and an edgeedge with one OCr3Cu trigonal pyramid. In the second O2- site, O2- is bonded to three Cr3+ and one Cd2+ atom to form distorted OCr3Cd tetrahedra that share corners with three OCr3Cd tetrahedra, corners with three OCr3Cu trigonal pyramids, edges with two OCr3Cd tetrahedra, and an edgeedge with one OCr3Cu trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded to three Cr3+ and one Cu2+ atom to form distorted OCr3Cu trigonal pyramids that share corners with six OCr3Cd tetrahedra, corners with three OCr3Cu trigonal pyramids, and edges with three OCr3Cu trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded to three Cr3+ and one Cd2+ atom to form distorted OCr3Cd tetrahedra that share corners with three OCr3Cd tetrahedra, edges with two OCr3Cd tetrahedra, and an edgeedge with one OCr3Cu trigonal pyramid. In the eighth O2- site, O2- is bonded to three Cr3+ and one Cd2+ atom to form distorted OCr3Cd tetrahedra that share corners with three OCr3Cd tetrahedra, corners with six OCr3Cu trigonal pyramids, and an edgeedge with one OCr3Cd tetrahedra. In the ninth O2- site, O2- is bonded to three Cr3+ and one Cu2+ atom to form distorted OCr3Cu trigonal pyramids that share corners with four OCr3Cu trigonal pyramids and edges with three OCr3Cd tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded to three Cr3+ and one Cu2+ atom to form distorted OCr3Cu trigonal pyramids that share corners with six OCr3Cd tetrahedra, a cornercorner with one OCr3Cu trigonal pyramid, and edges with three OCr3Cu trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Cr2O5 by Materials Project

La2Cr2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.86 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.88 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.88 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.86 Å. There are four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–26°. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. In the second Cr2+ site, Cr2+ is bonded to four O2- atoms to form CrO4 trigonal pyramids that share corners with two equivalent CrO6 octahedra and corners with two equivalent CrO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cr–O bond distances ranging from 2.01–2.15 Å. In the third Cr2+ site, Cr2+ is bonded to four O2- atoms to form distorted CrO4 trigonal pyramids that share corners with two equivalent CrO6 octahedra and corners with two equivalent CrO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cr–O bond distances ranging from 2.02–2.14 Å. In the fourth Cr2+ site, Cr2+ is bonded to four O2- atoms to form CrO4 trigonal pyramids that share corners with two equivalent CrO6 octahedra and corners with two equivalent CrO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cr–O bond distances ranging from 2.01–2.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two equivalent Cr2+ atoms to form distorted OLa2Cr2 trigonal pyramids that share corners with two equivalent OLa4Cr2 octahedra, corners with four OLa2Cr2 trigonal pyramids, an edgeedge with one OLa4Cr2 octahedra, and edges with two equivalent OLa2Cr2 trigonal pyramids. The corner-sharing octahedral tilt angles are 60°. In the second O2- site, O2- is bonded to two La3+ and two equivalent Cr2+ atoms to form distorted OLa2Cr2 trigonal pyramids that share corners with two equivalent OLa4Cr2 octahedra, corners with four OLa2Cr2 trigonal pyramids, an edgeedge with one OLa4Cr2 octahedra, and edges with two equivalent OLa2Cr2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–61°. In the third O2- site, O2- is bonded to two La3+ and two equivalent Cr2+ atoms to form distorted OLa2Cr2 trigonal pyramids that share corners with two equivalent OLa4Cr2 octahedra, corners with four OLa2Cr2 trigonal pyramids, an edgeedge with one OLa4Cr2 octahedra, and edges with two equivalent OLa2Cr2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–61°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr2+ atoms. The O–Cr bond length is 2.01 Å. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr2+ atoms. The O–Cr bond length is 2.02 Å. In the eighth O2- site, O2- is bonded to four La3+ and two Cr2+ atoms to form distorted OLa4Cr2 octahedra that share corners with four OLa2Cr2 trigonal pyramids, edges with two equivalent OLa2Cr2 trigonal pyramids, and faces with two equivalent OLa4Cr2 octahedra. In the ninth O2- site, O2- is bonded to four La3+ and two Cr2+ atoms to form distorted OLa4Cr2 octahedra that share corners with four equivalent OLa2Cr2 trigonal pyramids, edges with two OLa2Cr2 trigonal pyramids, and faces with two equivalent OLa4Cr2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cr2Cu(PO7)2 by Materials Project

K2Cr2Cu(PO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.82–3.29 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.86 Å. Cu is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Cu–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Cu, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Cr, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Cr atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Cr atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent K and one Cr atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent K and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN2 by Materials Project

CrN2 is Keatite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.74 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.71–1.74 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.76 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.74 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.71–1.76 Å. In the sixth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. There are thirteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the ninth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCrO6 by Materials Project

CaCrO6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.87 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ca, one Cr, and one O atom. The O–O bond length is 1.70 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cr atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ca atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ca and two equivalent O atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cr atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAl24Cr by Materials Project

CrMnAl24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr is bonded in a cuboctahedral geometry to twelve Al atoms. There are a spread of Cr–Al bond distances ranging from 2.66–2.68 Å. Mn is bonded in a cuboctahedral geometry to twelve Al atoms. All Mn–Al bond lengths are 2.67 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.93 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.93 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.93 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.82 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. There are one shorter (2.78 Å) and one longer (2.92 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. There are one shorter (2.77 Å) and one longer (2.91 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn89(Cr2Au5)2 by Materials Project

Zn89(Cr2Au5)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded to twelve Zn atoms to form CrZn12 cuboctahedra that share corners with three equivalent CrZn12 cuboctahedra, edges with three equivalent ZnZn10Cr2 cuboctahedra, and faces with three equivalent ZnZn10Cr2 cuboctahedra. There are a spread of Cr–Zn bond distances ranging from 2.51–2.65 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a distorted q6 geometry to twelve Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.61–2.92 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.53–3.13 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Au and nine Zn atoms. There are three shorter (2.69 Å) and six longer (2.81 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Au and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.95 Å. In the third Zn site, Zn is bonded in a distorted trigonal planar geometry to three equivalent Au and four Zn atoms. There are three shorter (2.72 Å) and one longer (3.05 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a distorted tetrahedral geometry to four equivalent Zn atoms. All Zn–Zn bond lengths are 2.74 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to eleven Zn atoms. There are three shorter (2.67 Å) and six longer (2.86 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a distorted bent 150 degrees geometry to two Au and five Zn atoms. Both Zn–Zn bond lengths are 2.75 Å. In the seventh Zn site, Zn is bonded in a distorted trigonal non-coplanar geometry to three equivalent Au and three equivalent Zn atoms. All Zn–Zn bond lengths are 2.96 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to one Cr and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.88 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Au and ten Zn atoms. Both Zn–Zn bond lengths are 2.91 Å. In the tenth Zn site, Zn is bonded to two equivalent Cr and ten Zn atoms to form ZnZn10Cr2 cuboctahedra that share edges with two equivalent CrZn12 cuboctahedra, faces with two equivalent CrZn12 cuboctahedra, and faces with five equivalent ZnZn10Cr2 cuboctahedra. There are two shorter (2.73 Å) and eight longer (2.75 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a distorted single-bond geometry to one Cr, one Au, and five Zn atoms. In the twelfth Zn site, Zn is bonded in a distorted single-bond geometry to one Cr, one Au, and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCr3GaSe8 by Materials Project

VCr3GaSe8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V5+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent CrSe6 octahedra. There are three shorter (2.43 Å) and three longer (2.69 Å) V–Se bond lengths. Cr+2.67+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra, edges with two equivalent VSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.48–2.60 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent VSe6 octahedra and corners with nine equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are one shorter (2.45 Å) and three longer (2.47 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr+2.67+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga tetrahedra. In the second Se2- site, Se2- is bonded to one V5+, two equivalent Cr+2.67+, and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeVCr2Ga tetrahedra. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Cr+2.67+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one V5+ and two equivalent Cr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2Fe by Materials Project

Fe1Cr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr is bonded to six equivalent Cr and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing CrCr6Fe6 cuboctahedra. All Cr–Cr bond lengths are 2.33 Å. All Cr–Fe bond lengths are 2.73 Å. Fe is bonded in a 12-coordinate geometry to twelve equivalent Cr and four equivalent Fe atoms. All Fe–Fe bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlCr2O10 by Materials Project

NaCr2AlO10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent CrO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.53–2.81 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two equivalent AlO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Cr–O bond distances ranging from 1.62–1.73 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent CrO4 tetrahedra and edges with two equivalent NaO8 hexagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.87–1.91 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Cr, and one Al atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Cr, and one Al atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to one Na and one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrSiMo by Materials Project

CrSiMo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.73–2.83 Å. In the second Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.77–2.81 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr2+ and four Si4- atoms. Both Cr–Cr bond lengths are 2.35 Å. There are a spread of Cr–Si bond distances ranging from 2.38–2.42 Å. In the second Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to four Cr2+ and two equivalent Si4- atoms. There are one shorter (2.35 Å) and one longer (2.48 Å) Cr–Cr bond lengths. There are one shorter (2.40 Å) and one longer (2.49 Å) Cr–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Mo2+ and six Cr2+ atoms to form SiCr6Mo6 cuboctahedra that share corners with fourteen SiCr6Mo6 cuboctahedra, edges with six SiCr6Mo6 cuboctahedra, and faces with four equivalent SiCr2Si4Mo6 cuboctahedra. In the second Si4- site, Si4- is bonded to six Mo2+, two equivalent Cr2+, and four Si4- atoms to form distorted SiCr2Si4Mo6 cuboctahedra that share corners with eight SiCr6Mo6 cuboctahedra, edges with two equivalent SiCr2Si4Mo6 cuboctahedra, and faces with ten SiCr6Mo6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.40–2.47 Å. In the third Si4- site, Si4- is bonded to six Mo2+, two equivalent Cr2+, and four equivalent Si4- atoms to form distorted SiCr2Si4Mo6 cuboctahedra that share corners with six SiCr6Mo6 cuboctahedra, edges with six SiCr6Mo6 cuboctahedra, and faces with eight equivalent SiCr2Si4Mo6 cuboctahedra.

36 MATERIALS SCIENCE↗