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Materials Data on Cr3AsC by Materials Project

Cr3CAs crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and three equivalent As3- atoms. Both Cr–C bond lengths are 1.99 Å. All Cr–As bond lengths are 2.54 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded in a distorted bent 150 degrees geometry to two equivalent C4- and two equivalent As3- atoms. Both Cr–C bond lengths are 1.91 Å. Both Cr–As bond lengths are 2.52 Å. C4- is bonded to six Cr+2.33+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 24°. As3- is bonded in a 8-coordinate geometry to eight Cr+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2PO5 by Materials Project

Cr2PO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CrO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cr–O bond distances ranging from 2.06–2.38 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Cr–O bond distances ranging from 1.95–2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded to four Cr+2.50+ atoms to form distorted corner-sharing OCr4 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Cr+2.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Rh3S8 by Materials Project

Cr3Rh3S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four equivalent RhS6 octahedra, corners with eight equivalent CrS6 octahedra, edges with two equivalent RhS6 octahedra, and faces with two equivalent RhS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–S bond distances ranging from 2.42–2.45 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent RhS6 octahedra, corners with four equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four equivalent RhS6 octahedra, and a faceface with one RhS6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–S bond distances ranging from 2.33–2.54 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with four equivalent CrS6 octahedra, corners with eight equivalent RhS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Rh–S bond distances ranging from 2.43–2.46 Å. In the second Rh3+ site, Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four equivalent RhS6 octahedra, edges with two equivalent RhS6 octahedra, edges with four equivalent CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Rh–S bond distances ranging from 2.35–2.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr+2.33+ and two Rh3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Cr+2.33+ and two equivalent Rh3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+2.33+ and two Rh3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Cr+2.33+ and three Rh3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Cr2Fe(PO4)6 by Materials Project

Cr2Mn3Fe(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one FeO6 octahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Cr–O bond lengths. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and faces with two MnO6 octahedra. All Cr–O bond lengths are 2.09 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.97 Å) and three longer (2.11 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.97 Å) and three longer (2.12 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.96 Å) and three longer (2.10 Å) Mn–O bond lengths. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.93 Å) and three longer (2.10 Å) Fe–O bond lengths. 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 FeO6 octahedra, corners with two CrO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two CrO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2CrFe3 by Materials Project

Zr2CrFe3 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, four equivalent Cr, and eight Fe atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are two shorter (2.93 Å) and two longer (2.96 Å) Zr–Cr bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.89–2.95 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, two equivalent Cr, and ten Fe atoms. The Zr–Zr bond length is 3.06 Å. Both Zr–Cr bond lengths are 2.95 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.96 Å. Cr is bonded to six Zr, two equivalent Cr, and four Fe atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr6Cr2Fe4 cuboctahedra, corners with fourteen FeZr6Fe6 cuboctahedra, edges with two equivalent CrZr6Cr2Fe4 cuboctahedra, edges with four equivalent FeZr6Fe6 cuboctahedra, faces with four equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with fourteen FeZr6Cr4Fe2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.46–2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four equivalent Cr, and two equivalent Fe atoms to form FeZr6Cr4Fe2 cuboctahedra that share corners with eighteen FeZr6Cr4Fe2 cuboctahedra, edges with six FeZr6Cr4Fe2 cuboctahedra, faces with eight equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with ten FeZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with six equivalent CrZr6Cr2Fe4 cuboctahedra, corners with twelve FeZr6Cr4Fe2 cuboctahedra, edges with two equivalent FeZr6Fe6 cuboctahedra, edges with four equivalent CrZr6Cr2Fe4 cuboctahedra, faces with two equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with sixteen FeZr6Cr4Fe2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.52 Å. In the third Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eight equivalent CrZr6Cr2Fe4 cuboctahedra, corners with ten FeZr6Cr4Fe2 cuboctahedra, edges with six FeZr6Cr4Fe2 cuboctahedra, faces with four equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with fourteen FeZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. In the fourth Fe site, Fe is bonded to six Zr, two equivalent Cr, and four Fe atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr6Cr2Fe4 cuboctahedra, corners with eight FeZr6Cr4Fe2 cuboctahedra, edges with six equivalent FeZr6Cr2Fe4 cuboctahedra, faces with six equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with fourteen FeZr6Cr4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Cr2Cu(PO4)6 by Materials Project

V3Cr2Cu(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.02 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.97 Å) and three longer (2.09 Å) V–O bond lengths. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.04 Å) V–O bond length. There are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one CuO6 pentagonal pyramid. There are three shorter (2.06 Å) and three longer (2.12 Å) Cr–O bond lengths. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.19 Å) Cr–O bond lengths. Cu1+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.98 Å) and three longer (2.21 Å) Cu–O bond lengths. 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 CrO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of P–O bond distances ranging from 1.50–1.59 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 three VO6 octahedra, and a cornercorner with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Cr+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Cr+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+2.50+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Cr+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCr(Ni2Sn)2 by Materials Project

CrMn(Ni2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are six shorter (2.63 Å) and two longer (2.64 Å) Cr–Ni bond lengths. All Cr–Sn bond lengths are 3.03 Å. Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are two shorter (2.62 Å) and six longer (2.63 Å) Mn–Ni bond lengths. All Mn–Sn bond lengths are 3.04 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. There are three shorter (2.62 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to one Cr, three equivalent Mn, and four equivalent Sn atoms. The Ni–Cr bond length is 2.64 Å. There are one shorter (2.63 Å) and three longer (2.64 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to one Cr, three equivalent Mn, and four equivalent Sn atoms. There are one shorter (2.63 Å) and three longer (2.64 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. There are three shorter (2.62 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. All Ni–Cr bond lengths are 2.63 Å. The Ni–Mn bond length is 2.62 Å. There are three shorter (2.62 Å) and one longer (2.63 Å) Ni–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to three equivalent Cr, three equivalent Mn, and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Zn2Cr7Ga2(SnO11)2 by Materials Project

Ba2Cr7Zn2Ga2(SnO11)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent GaO4 tetrahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent GaO4 tetrahedra, faces with three equivalent BaO12 cuboctahedra, and faces with four equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.12 Å. There are two inequivalent Cr+3.14+ sites. In the first Cr+3.14+ site, Cr+3.14+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, a cornercorner with one GaO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. In the second Cr+3.14+ site, Cr+3.14+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.01 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.00 Å) and one longer (2.03 Å) Zn–O bond lengths. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CrO6 octahedra, corners with three equivalent SnO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.86 Å) and one longer (1.92 Å) Ga–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent CrO6 octahedra, corners with three equivalent GaO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Sn–O bond lengths are 2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr+3.14+ and one Zn2+ atom to form distorted OZnCr3 trigonal pyramids that share corners with three equivalent OCr3Ga tetrahedra and corners with nine equivalent OZnCr3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Cr+3.14+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCr3Ga tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Ga3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Cr+3.14+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded to three Cr+3.14+ and one Zn2+ atom to form distorted OZnCr3 trigonal pyramids that share corners with eight OZnCr3 trigonal pyramids, an edgeedge with one OCr3Ga tetrahedra, and edges with two equivalent OZnCr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCr3 by Materials Project

VCr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to fourteen Cr atoms. There are eight shorter (2.49 Å) and six longer (2.88 Å) V–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, 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 2.49 Å. In the second Cr site, Cr is bonded in a distorted body-centered cubic geometry to six equivalent V and eight equivalent Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Cr2Cu(PO4)6 by Materials Project

Ti3Cr2Cu(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There is three shorter (1.90 Å) and three longer (2.09 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.02 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.09 Å) Ti–O bond length. There are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one CuO6 pentagonal pyramid. There are three shorter (2.13 Å) and three longer (2.18 Å) Cr–O bond lengths. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.26 Å) Cr–O bond lengths. Cu1+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.24 Å) Cu–O bond lengths. 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 CrO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of P–O bond distances ranging from 1.49–1.58 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 three TiO6 octahedra, and a cornercorner with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+2.50+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24TiCr11O36 by Materials Project

Li24TiCr11O36 is beta Polonium-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 2.09–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.09 Å) and two longer (2.11 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.08 Å) and two longer (2.12 Å) Li–O bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are eleven inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.94–1.96 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.94–1.96 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.93–1.98 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–1.99 Å. In the tenth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O2- site, O2- is bonded to four Li1+, one Ti4+, and one Cr4+ atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Cr4+ atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the sixth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4TiCr octahedra and edges with twelve OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the seventh O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eighth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Cr4+ atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the ninth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4Cr2 octahedra and edges with twelve OLi4TiCr octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3(TeSe)2 by Materials Project

Cr3(TeSe)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form CrTe4Se2 octahedra that share corners with twelve equivalent CrTe3Se3 octahedra, edges with two equivalent CrTe4Se2 octahedra, and faces with two equivalent CrTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. All Cr–Te bond lengths are 2.79 Å. Both Cr–Se bond lengths are 2.59 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form CrTe3Se3 octahedra that share corners with six equivalent CrTe4Se2 octahedra, edges with six equivalent CrTe3Se3 octahedra, and a faceface with one CrTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are one shorter (2.82 Å) and two longer (2.84 Å) Cr–Te bond lengths. All Cr–Se bond lengths are 2.54 Å. Te2- is bonded in a 5-coordinate geometry to five Cr+2.67+ atoms. Se2- is bonded to four Cr+2.67+ atoms to form a mixture of corner and edge-sharing SeCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cr2(PO4)3 by Materials Project

K2Cr2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.88–2.99 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.13 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.00 Å) Cr–O bond length. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.01 Å) Cr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Cr+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cr+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cr+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr+3.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCr3 by Materials Project

EuCr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a distorted body-centered cubic geometry to fourteen Cr atoms. There are eight shorter (3.02 Å) and six longer (3.49 Å) Eu–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted body-centered cubic geometry to four equivalent Eu and four equivalent Cr atoms. All Cr–Cr bond lengths are 3.02 Å. In the second Cr site, Cr is bonded in a 8-coordinate geometry to six equivalent Eu and eight equivalent Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr8Ga3CuSe16 by Materials Project

Cr8CuGa3Se16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cr+2.75+ sites. In the first Cr+2.75+ site, Cr+2.75+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.53–2.59 Å. In the second Cr+2.75+ site, Cr+2.75+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one CuSe4 tetrahedra, corners with five GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.53–2.58 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cu–Se bond lengths are 2.47 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–Se bond lengths are 2.51 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.51 Å) and two longer (2.52 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.75+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded to three Cr+2.75+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids. In the third Se2- site, Se2- is bonded to three equivalent Cr+2.75+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three equivalent Cr+2.75+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3PC by Materials Project

Cr3PC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a 5-coordinate geometry to two equivalent C4- and three equivalent P3- atoms. Both Cr–C bond lengths are 2.00 Å. There are two shorter (2.40 Å) and one longer (2.48 Å) Cr–P bond lengths. In the second Cr+2.33+ site, Cr+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and two equivalent P3- atoms. Both Cr–C bond lengths are 1.91 Å. Both Cr–P bond lengths are 2.33 Å. C4- is bonded to six Cr+2.33+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 36°. P3- is bonded in a 8-coordinate geometry to eight Cr+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2AgS4 by Materials Project

Cr2AgS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CrS6 octahedra, corners with four equivalent AgS7 pentagonal bipyramids, edges with six CrS6 octahedra, and an edgeedge with one AgS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CrS6 octahedra, corners with four equivalent AgS7 pentagonal bipyramids, edges with four CrS6 octahedra, and edges with four equivalent AgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cr–S bond distances ranging from 2.35–2.47 Å. Ag1+ is bonded to seven S2- atoms to form distorted AgS7 pentagonal bipyramids that share corners with eight CrS6 octahedra, edges with five CrS6 octahedra, edges with two equivalent AgS7 pentagonal bipyramids, and faces with two equivalent AgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–66°. There are a spread of Ag–S bond distances ranging from 2.72–2.82 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cr+3.50+ and three equivalent Ag1+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+3.50+ and two equivalent Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+3.50+ and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La2Cr3MoO12 by Materials Project

Sr2La2MoCr3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.16 Å. La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.60 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–20°. There is two shorter (1.93 Å) and four longer (2.03 Å) Mo–O bond length. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. All Cr–O bond lengths are 2.01 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Cr+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+, one La3+, one Mo6+, and one Cr+2.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one La3+, and two Cr+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Mo6+, and one Cr+2.67+ atom.

36 MATERIALS SCIENCE↗