Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cr”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cr3WO8 by Materials Project

WCr3O8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.90 Å) and three longer (2.03 Å) W–O bond length. Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.92–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Cr+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two equivalent Cr+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.33+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Cr+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr3P4O15 by Materials Project

LiCr3P4O15 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.43 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.51 Å. 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 two CrO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Cr–O bond distances ranging from 1.97–2.08 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cr–O bond distances ranging from 1.96–2.16 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three CrO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Cr–O bond distances ranging from 1.98–2.20 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three CrO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Cr–O bond distances ranging from 1.95–2.18 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cr–O bond distances ranging from 2.00–2.14 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two CrO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Cr–O bond distances ranging from 1.98–2.11 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–66°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–67°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ 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 3-coordinate geometry to two Cr3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr4O13 by Materials Project

Li2Cr4O13 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 in a distorted octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.76 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. There are six inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–2.01 Å. In the second Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–2.11 Å. In the third Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–2.02 Å. In the fourth Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–2.10 Å. In the fifth Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–1.99 Å. In the sixth Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–2.13 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cr6+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Cr6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cr6+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Cr6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr6+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrNi2 by Materials Project

Ni2Cr crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cr is bonded to two equivalent Cr and ten equivalent Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two equivalent CrCr2Ni10 cuboctahedra, corners with ten equivalent NiCr5Ni7 cuboctahedra, edges with twelve equivalent CrCr2Ni10 cuboctahedra, edges with twelve equivalent NiCr5Ni7 cuboctahedra, faces with four equivalent CrCr2Ni10 cuboctahedra, and faces with fourteen equivalent NiCr5Ni7 cuboctahedra. Both Cr–Cr bond lengths are 2.47 Å. There are two shorter (2.48 Å) and eight longer (2.49 Å) Cr–Ni bond lengths. Ni is bonded to five equivalent Cr and seven equivalent Ni atoms to form NiCr5Ni7 cuboctahedra that share corners with five equivalent CrCr2Ni10 cuboctahedra, corners with seven equivalent NiCr5Ni7 cuboctahedra, edges with six equivalent CrCr2Ni10 cuboctahedra, edges with eighteen equivalent NiCr5Ni7 cuboctahedra, faces with seven equivalent CrCr2Ni10 cuboctahedra, and faces with eleven equivalent NiCr5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCr2 by Materials Project

ZrCr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Cr atoms. All Zr–Zr bond lengths are 3.09 Å. All Zr–Cr bond lengths are 2.96 Å. Cr is bonded to six equivalent Zr and six equivalent Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Rh by Materials Project

Cr3Rh crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Rh atoms. Both Cr–Cr bond lengths are 2.32 Å. All Cr–Rh bond lengths are 2.59 Å. Rh is bonded to twelve equivalent Cr atoms to form a mixture of edge and face-sharing RhCr12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Cu by Materials Project

Cu1Cr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded to eight equivalent Cr and four equivalent Cu atoms to form CrCr8Cu4 cuboctahedra that share corners with twelve equivalent CrCr8Cu4 cuboctahedra, edges with eight equivalent CuCr12 cuboctahedra, edges with sixteen equivalent CrCr8Cu4 cuboctahedra, faces with four equivalent CuCr12 cuboctahedra, and faces with fourteen equivalent CrCr8Cu4 cuboctahedra. All Cr–Cr bond lengths are 2.55 Å. All Cr–Cu bond lengths are 2.55 Å. Cu is bonded to twelve equivalent Cr atoms to form CuCr12 cuboctahedra that share corners with twelve equivalent CuCr12 cuboctahedra, edges with twenty-four equivalent CrCr8Cu4 cuboctahedra, faces with six equivalent CuCr12 cuboctahedra, and faces with twelve equivalent CrCr8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCr3 by Materials Project

CrCr2Nb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb is bonded to twelve equivalent Cr atoms to form NbCr12 cuboctahedra that share corners with twelve equivalent NbCr12 cuboctahedra, edges with twenty-four equivalent CrNb4Cr8 cuboctahedra, faces with six equivalent NbCr12 cuboctahedra, and faces with twelve equivalent CrNb4Cr8 cuboctahedra. All Nb–Cr bond lengths are 2.69 Å. Cr is bonded to four equivalent Nb and eight equivalent Cr atoms to form CrNb4Cr8 cuboctahedra that share corners with twelve equivalent CrNb4Cr8 cuboctahedra, edges with eight equivalent NbCr12 cuboctahedra, edges with sixteen equivalent CrNb4Cr8 cuboctahedra, faces with four equivalent NbCr12 cuboctahedra, and faces with fourteen equivalent CrNb4Cr8 cuboctahedra. All Cr–Cr bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Cr3O12 by Materials Project

Y2Cr3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.15–2.87 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.15–2.88 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.14–2.88 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.87 Å. There are six inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.47–1.92 Å. In the second Cr6+ site, Cr6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.43–1.95 Å. In the third Cr6+ site, Cr6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.44–1.95 Å. In the fourth Cr6+ site, Cr6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.44–1.95 Å. In the fifth Cr6+ site, Cr6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.44–1.95 Å. In the sixth Cr6+ site, Cr6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.92 Å) Cr–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Y3+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Y3+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Y3+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Y3+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Y3+ and one Cr6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one Cr6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Cr6+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Cr6+ atom. In the eighteenth O2- site, O2- is bonded in a water-like geometry to one Y3+ and one Cr6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr6+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Y3+ and one Cr6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one Cr6+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Cr6+ atom. In the twenty-third O2- site, O2- is bonded in a water-like geometry to one Y3+ and one Cr6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Ni by Materials Project

Cr3Ni is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded to eight equivalent Cr and four equivalent Ni atoms to form CrCr8Ni4 cuboctahedra that share corners with twelve equivalent CrCr8Ni4 cuboctahedra, edges with eight equivalent NiCr12 cuboctahedra, edges with sixteen equivalent CrCr8Ni4 cuboctahedra, faces with four equivalent NiCr12 cuboctahedra, and faces with fourteen equivalent CrCr8Ni4 cuboctahedra. All Cr–Cr bond lengths are 2.52 Å. All Cr–Ni bond lengths are 2.52 Å. Ni is bonded to twelve equivalent Cr atoms to form NiCr12 cuboctahedra that share corners with twelve equivalent NiCr12 cuboctahedra, edges with twenty-four equivalent CrCr8Ni4 cuboctahedra, faces with six equivalent NiCr12 cuboctahedra, and faces with twelve equivalent CrCr8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Fe by Materials Project

Cr3Fe is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded to eight equivalent Cr and four equivalent Fe atoms to form CrCr8Fe4 cuboctahedra that share corners with twelve equivalent CrCr8Fe4 cuboctahedra, edges with eight equivalent FeCr12 cuboctahedra, edges with sixteen equivalent CrCr8Fe4 cuboctahedra, faces with four equivalent FeCr12 cuboctahedra, and faces with fourteen equivalent CrCr8Fe4 cuboctahedra. All Cr–Cr bond lengths are 2.53 Å. All Cr–Fe bond lengths are 2.53 Å. Fe is bonded to twelve equivalent Cr atoms to form FeCr12 cuboctahedra that share corners with twelve equivalent FeCr12 cuboctahedra, edges with twenty-four equivalent CrCr8Fe4 cuboctahedra, faces with six equivalent FeCr12 cuboctahedra, and faces with twelve equivalent CrCr8Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3N4 by Materials Project

Cr3N4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.84–1.86 Å. In the second Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.84–1.86 Å. In the third Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.84–1.86 Å. In the fourth Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.84 Å) Cr–N bond length. In the fifth Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.84 Å) Cr–N bond length. In the sixth Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.84 Å) Cr–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Cr4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Cr7FeO24 by Materials Project

Sm3La5Cr7FeO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 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, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.76–2.78 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are eleven shorter (2.76 Å) and one longer (2.77 Å) Sm–O bond lengths. There are four 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, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are four 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 FeO6 octahedra, corners with four CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.96 Å) and one longer (1.97 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.96 Å) and one longer (1.97 Å) Cr–O bond length. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cr–O bond lengths are 1.96 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (1.97 Å) Fe–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. The O–Cr bond length is 1.97 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Cr3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Cr3+ atoms. The O–Cr bond length is 1.96 Å. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Cr3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Cr3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrFe3As2 by Materials Project

CrFe3As2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cr is bonded to eight Fe and four equivalent As atoms to form CrFe8As4 cuboctahedra that share corners with four equivalent CrFe8As4 cuboctahedra, faces with four equivalent CrFe8As4 cuboctahedra, and faces with four equivalent FeCr4Fe4As4 cuboctahedra. There are four shorter (2.59 Å) and four longer (2.69 Å) Cr–Fe bond lengths. All Cr–As bond lengths are 2.47 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Cr, four equivalent Fe, and four equivalent As atoms to form distorted FeCr4Fe4As4 cuboctahedra that share corners with four equivalent FeCr4Fe4As4 cuboctahedra, faces with four equivalent CrFe8As4 cuboctahedra, and faces with four equivalent FeCr4Fe4As4 cuboctahedra. All Fe–Fe bond lengths are 2.69 Å. All Fe–As bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to two equivalent Cr, two equivalent Fe, and five equivalent As atoms. There are one shorter (2.44 Å) and four longer (2.61 Å) Fe–As bond lengths. As is bonded in a 9-coordinate geometry to two equivalent Cr and seven Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrFe by Materials Project

FeCr crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cr is bonded in a 12-coordinate geometry to four equivalent Cr and eight equivalent Fe atoms. All Cr–Cr bond lengths are 2.43 Å. There are four shorter (2.49 Å) and four longer (2.79 Å) Cr–Fe bond lengths. Fe is bonded in a 12-coordinate geometry to eight equivalent Cr and four equivalent Fe atoms. All Fe–Fe bond lengths are 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeCr3 by Materials Project

BeCr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to twelve equivalent Cr atoms to form BeCr12 cuboctahedra that share corners with twelve equivalent BeCr12 cuboctahedra, edges with twenty-four equivalent CrBe4Cr8 cuboctahedra, faces with six equivalent BeCr12 cuboctahedra, and faces with twelve equivalent CrBe4Cr8 cuboctahedra. All Be–Cr bond lengths are 2.48 Å. Cr is bonded to four equivalent Be and eight equivalent Cr atoms to form CrBe4Cr8 cuboctahedra that share corners with twelve equivalent CrBe4Cr8 cuboctahedra, edges with eight equivalent BeCr12 cuboctahedra, edges with sixteen equivalent CrBe4Cr8 cuboctahedra, faces with four equivalent BeCr12 cuboctahedra, and faces with fourteen equivalent CrBe4Cr8 cuboctahedra. All Cr–Cr bond lengths are 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3GaS6 by Materials Project

Cr3GaS6 is beta indium sulfide-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.45 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.49 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.34–2.47 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.41 Å) Cr–S bond lengths. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.32 Å) and three longer (2.50 Å) Cr–S bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.36 Å) and three longer (2.47 Å) Cr–S bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (2.33 Å) and one longer (2.34 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are one shorter (2.30 Å) and three longer (2.35 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (2.32 Å) and one longer (2.37 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are one shorter (2.31 Å) and three longer (2.34 Å) Ga–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the second S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the third S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the fifth S2- site, S2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the sixth S2- site, S2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the eighth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Ga3+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr3+ atoms.

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↗