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DOE OSTI2020

Materials Data on La5Dy3(CuO4)4 by Materials Project

Dy3La5(CuO4)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.65 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.65 Å) Dy–O bond lengths. In the third Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.63 Å) Dy–O bond lengths. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.80 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.80 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.80 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.80 Å. In the fifth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.72 Å) La–O bond lengths. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.33 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.38 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.37 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.39 Å) Cu–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent La3+ atoms to form OLa2Dy2 tetrahedra that share corners with twelve OLa4Cu2 octahedra, corners with four equivalent OLa2Dy2 tetrahedra, edges with two OLa4Cu2 octahedra, and edges with four equivalent OLa2Dy2 tetrahedra. The corner-sharing octahedra tilt angles range from 10–70°. In the sixth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with twelve OLa2Dy2Cu2 octahedra, corners with four equivalent ODy4 tetrahedra, edges with two OLa2Dy2Cu2 octahedra, and edges with four equivalent ODy4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–69°. In the seventh O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with six equivalent OLa2Dy2 tetrahedra, edges with two equivalent OLa4Cu2 octahedra, an edgeedge with one OLa2Dy2 tetrahedra, and faces with four equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to two equivalent Dy3+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted OLa2Dy2Cu2 octahedra that share corners with two equivalent OLa2Dy2Cu2 octahedra, corners with six equivalent ODy4 tetrahedra, edges with two equivalent OLa2Dy2Cu2 octahedra, an edgeedge with one ODy4 tetrahedra, and faces with four equivalent OLa2Dy2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded to two equivalent Dy3+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted OLa2Dy2Cu2 octahedra that share corners with two equivalent OLa2Dy2Cu2 octahedra, corners with six equivalent ODy4 tetrahedra, edges with two equivalent OLa2Dy2Cu2 octahedra, an edgeedge with one ODy4 tetrahedra, and faces with four equivalent OLa2Dy2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to two equivalent Dy3+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted OLa2Dy2Cu2 octahedra that share corners with two equivalent OLa2Dy2Cu2 octahedra, corners with six equivalent OLa2Dy2 tetrahedra, edges with two equivalent OLa2Dy2Cu2 octahedra, an edgeedge with one OLa2Dy2 tetrahedra, and faces with four equivalent OLa2Dy2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Bi by Materials Project

Mg6CeBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to six Mg, two equivalent Ce, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.48 Å. There are one shorter (3.34 Å) and one longer (3.46 Å) Mg–Ce bond lengths. Both Mg–Bi bond lengths are 3.30 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Bi2 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg10Bi2 cuboctahedra, edges with four equivalent MgMg10Bi2 cuboctahedra, faces with two equivalent CeMg10Bi2 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent BiCe2Mg10 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.45 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, two equivalent Ce, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.22–3.41 Å. Both Mg–Ce bond lengths are 3.35 Å. There are one shorter (3.24 Å) and one longer (3.57 Å) Mg–Bi bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with four equivalent BiCe2Mg10 cuboctahedra, corners with six equivalent MgMg10Bi2 cuboctahedra, edges with two equivalent BiCe2Mg10 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent BiCe2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent CeMg10Bi2 cuboctahedra. Both Mg–Bi bond lengths are 3.45 Å. Ce is bonded to ten Mg and two equivalent Bi atoms to form distorted CeMg10Bi2 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Bi2 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent BiCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Bi2 cuboctahedra, faces with two equivalent BiCe2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. Both Ce–Bi bond lengths are 3.24 Å. Bi is bonded to ten Mg and two equivalent Ce atoms to form distorted BiCe2Mg10 cuboctahedra that share corners with four equivalent MgMg10Bi2 cuboctahedra, corners with six equivalent BiCe2Mg10 cuboctahedra, edges with two equivalent MgMg10Bi2 cuboctahedra, edges with four equivalent CeMg10Bi2 cuboctahedra, faces with two equivalent CeMg10Bi2 cuboctahedra, faces with two equivalent BiCe2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg6Ti by Materials Project

KMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to ten Mg and two equivalent Ti atoms to form KMg10Ti2 cuboctahedra that share corners with four equivalent MgK2Mg10 cuboctahedra, corners with six equivalent KMg10Ti2 cuboctahedra, edges with two equivalent MgK2Mg10 cuboctahedra, edges with four equivalent TiK2Mg10 cuboctahedra, faces with two equivalent KMg10Ti2 cuboctahedra, faces with two equivalent TiK2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.26–3.38 Å. Both K–Ti bond lengths are 3.47 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.23–3.31 Å. There are one shorter (3.02 Å) and one longer (3.54 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent TiK2Mg10 cuboctahedra, corners with six equivalent MgMg10Ti2 cuboctahedra, edges with two equivalent TiK2Mg10 cuboctahedra, edges with four equivalent MgK2Mg10 cuboctahedra, faces with two equivalent TiK2Mg10 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent KMg10Ti2 cuboctahedra. There are two shorter (3.27 Å) and four longer (3.30 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.38 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent K, seven Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.29 Å. Both Mg–Ti bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to two equivalent K and ten Mg atoms to form distorted MgK2Mg10 cuboctahedra that share corners with four equivalent KMg10Ti2 cuboctahedra, corners with six equivalent MgK2Mg10 cuboctahedra, edges with two equivalent KMg10Ti2 cuboctahedra, edges with four equivalent MgMg10Ti2 cuboctahedra, faces with two equivalent KMg10Ti2 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent TiK2Mg10 cuboctahedra. Ti is bonded to two equivalent K and ten Mg atoms to form TiK2Mg10 cuboctahedra that share corners with four equivalent MgMg10Ti2 cuboctahedra, corners with six equivalent TiK2Mg10 cuboctahedra, edges with two equivalent MgMg10Ti2 cuboctahedra, edges with four equivalent KMg10Ti2 cuboctahedra, faces with two equivalent KMg10Ti2 cuboctahedra, faces with two equivalent TiK2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaErS3 by Materials Project

ErLaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with two equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Er–S bond distances ranging from 2.66–2.80 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Er–S bond distances ranging from 2.62–2.79 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent ErS6 octahedra and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Er–S bond distances ranging from 2.72–2.85 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.07 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.09 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.10 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and one La3+ atom to form distorted SLaEr3 trigonal pyramids that share corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with three SLaEr3 trigonal pyramids, and edges with two equivalent SLa4Er square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent La3+ atoms. In the third S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er square pyramids that share corners with three equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two equivalent SLa4Er square pyramids, an edgeedge with one SLa2Er2 tetrahedra, an edgeedge with one SLa3Er2 trigonal bipyramid, and edges with two equivalent SLaEr3 trigonal pyramids. In the fourth S2- site, S2- is bonded to two equivalent Er3+ and two La3+ atoms to form distorted SLa2Er2 trigonal pyramids that share corners with four SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, a cornercorner with one SLa3Er2 trigonal bipyramid, corners with three SLaEr3 trigonal pyramids, and edges with three equivalent SLa2Er3 square pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Er3+ and four La3+ atoms. In the sixth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent La3+ atoms to form distorted SLa2Er3 square pyramids that share corners with three equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with four equivalent SLa2Er3 square pyramids, and edges with three equivalent SLa2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two equivalent Er3+ and three La3+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with four SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with three SLaEr3 trigonal pyramids, an edgeedge with one SLa4Er square pyramid, an edgeedge with one SLa2Er2 tetrahedra, and edges with two equivalent SLa3Er2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to two Er3+ and two equivalent La3+ atoms to form SLa2Er2 tetrahedra that share corners with six SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with four SLaEr3 trigonal pyramids, an edgeedge with one SLa4Er square pyramid, and an edgeedge with one SLa3Er2 trigonal bipyramid. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+ and three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSbSe2Br by Materials Project

MnSbSe2Br crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two MnSbSe2Br sheets oriented in the (0, 0, 1) direction. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, an edgeedge with one SbSe5Br octahedra, edges with two equivalent MnSe6 octahedra, and edges with five SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mn–Se bond distances ranging from 2.67–2.74 Å. In the second Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 trigonal bipyramids that share corners with four SbSe5 square pyramids, edges with two equivalent MnSe3Br2 trigonal bipyramids, and a faceface with one SbSe5 square pyramid. There are a spread of Mn–Se bond distances ranging from 2.61–2.87 Å. Both Mn–Br bond lengths are 2.60 Å. In the third Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 trigonal bipyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 trigonal bipyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–Se bond distances ranging from 2.62–2.86 Å. Both Mn–Br bond lengths are 2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded in a distorted rectangular see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.90 Å) and one longer (3.28 Å) Mn–Se bond lengths. There are one shorter (2.34 Å) and one longer (2.36 Å) Mn–Br bond lengths. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 trigonal bipyramids, edges with two equivalent MnSe6 octahedra, and edges with four SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.11 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 trigonal bipyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Sb–Se bond distances ranging from 2.63–3.10 Å. The Sb–Br bond length is 3.45 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 trigonal bipyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.09 Å. In the fourth Sb3+ site, Sb3+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 trigonal bipyramids, an edgeedge with one MnSe6 octahedra, edges with four SbSe5 square pyramids, and a faceface with one MnSe3Br2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.62–3.10 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mn2+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of distorted edge and corner-sharing SeMn2Sb3 square pyramids. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCoAs by Materials Project

FeCoAs crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 trigonal bipyramids that share corners with three equivalent FeAs5 square pyramids, corners with two equivalent FeAs4 tetrahedra, corners with four CoAs4 tetrahedra, corners with two equivalent CoAs5 trigonal bipyramids, corners with five FeAs5 trigonal bipyramids, an edgeedge with one FeAs5 square pyramid, edges with six CoAs4 tetrahedra, an edgeedge with one CoAs5 trigonal bipyramid, and edges with four FeAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.43–2.57 Å. In the second Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 trigonal bipyramids that share corners with three equivalent FeAs5 square pyramids, corners with two equivalent FeAs4 tetrahedra, corners with four CoAs4 tetrahedra, corners with two equivalent CoAs5 trigonal bipyramids, corners with five FeAs5 trigonal bipyramids, an edgeedge with one FeAs5 square pyramid, edges with six CoAs4 tetrahedra, an edgeedge with one CoAs5 trigonal bipyramid, and edges with four FeAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.43–2.57 Å. In the third Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 square pyramids that share corners with six CoAs4 tetrahedra, corners with ten FeAs5 trigonal bipyramids, edges with two equivalent FeAs5 square pyramids, edges with six CoAs4 tetrahedra, and edges with four FeAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.43–2.56 Å. In the fourth Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 trigonal bipyramids that share corners with two equivalent FeAs5 square pyramids, corners with six CoAs4 tetrahedra, corners with three equivalent CoAs5 trigonal bipyramids, corners with five FeAs5 trigonal bipyramids, an edgeedge with one FeAs5 square pyramid, edges with two equivalent FeAs4 tetrahedra, edges with four CoAs4 tetrahedra, an edgeedge with one CoAs5 trigonal bipyramid, and edges with four FeAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.42–2.58 Å. In the fifth Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 trigonal bipyramids that share corners with two equivalent FeAs5 square pyramids, corners with six CoAs4 tetrahedra, corners with three equivalent CoAs5 trigonal bipyramids, corners with five FeAs5 trigonal bipyramids, an edgeedge with one FeAs5 square pyramid, edges with two equivalent FeAs4 tetrahedra, edges with four CoAs4 tetrahedra, an edgeedge with one CoAs5 trigonal bipyramid, and edges with four FeAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.41–2.59 Å. In the sixth Fe2+ site, Fe2+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with two equivalent FeAs4 tetrahedra, corners with eight CoAs4 tetrahedra, corners with two equivalent CoAs5 trigonal bipyramids, corners with four FeAs5 trigonal bipyramids, edges with two CoAs4 tetrahedra, edges with two equivalent CoAs5 trigonal bipyramids, and edges with four FeAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.27–2.36 Å. There are six inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share a cornercorner with one FeAs4 tetrahedra, corners with nine CoAs4 tetrahedra, corners with two equivalent CoAs5 trigonal bipyramids, corners with four FeAs5 trigonal bipyramids, edges with two equivalent FeAs5 square pyramids, edges with two CoAs4 tetrahedra, and edges with four FeAs5 trigonal bipyramids. There are two shorter (2.27 Å) and two longer (2.36 Å) Co–As bond lengths. In the second Co1+ site, Co1+ is bonded to five As3- atoms to form distorted CoAs5 trigonal bipyramids that share corners with two equivalent FeAs4 tetrahedra, corners with four CoAs4 tetrahedra, corners with ten FeAs5 trigonal bipyramids, edges with two equivalent FeAs4 tetrahedra, edges with four CoAs4 tetrahedra, edges with two equivalent CoAs5 trigonal bipyramids, and edges with four FeAs5 trigonal bipyramids. There are a spread of Co–As bond distances ranging from 2.41–2.56 Å. In the third Co1+ site, Co1+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with two equivalent FeAs5 square pyramids, corners with ten CoAs4 tetrahedra, corners with four FeAs5 trigonal bipyramids, edges with two equivalent FeAs5 square pyramids, edges with two CoAs4 tetrahedra, and edges with four FeAs5 trigonal bipyramids. There are two shorter (2.27 Å) and two longer (2.37 Å) Co–As bond lengths. In the fourth Co1+ site, Co1+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with two equivalent FeAs5 square pyramids, corners with three equivalent FeAs4 tetrahedra, corners with seven CoAs4 tetrahedra, corners with four FeAs5 trigonal bipyramids, an edgeedge with one FeAs4 tetrahedra, an edgeedge with one CoAs4 tetrahedra, edges with two equivalent CoAs5 trigonal bipyramids, and edges with four FeAs5 trigonal bipyramids. There are a spread of Co–As bond distances ranging from 2.26–2.36 Å. In the fifth Co1+ site, Co1+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with two equivalent FeAs5 square pyramids, corners with three equivalent FeAs4 tetrahedra, corners with seven CoAs4 tetrahedra, corners with four FeAs5 trigonal bipyramids, an edgeedge with one FeAs4 tetrahedra, an edgeedge with one CoAs4 tetrahedra, edges with two equivalent CoAs5 trigonal bipyramids, and edges with four FeAs5 trigonal bipyramids. There are a spread of Co–As bond distances ranging from 2.26–2.36 Å. In the sixth Co1+ site, Co1+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share a cornercorner with one FeAs4 tetrahedra, corners with nine CoAs4 tetrahedra, corners with two equivalent CoAs5 trigonal bipyramids, corners with four FeAs5 trigonal bipyramids, edges with two equivalent FeAs5 square pyramids, edges with two CoAs4 tetrahedra, and edges with four FeAs5 trigonal bipyramids. There are two shorter (2.27 Å) and two longer (2.36 Å) Co–As bond lengths. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to four Fe2+ and five Co1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to five Fe2+ and four Co1+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to six Fe2+ and three Co1+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to six Fe2+ and three Co1+ atoms. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to three Fe2+ and six Co1+ atoms. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to five Fe2+ and four Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCeS3 by Materials Project

YbCeS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, and edges with two equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Yb–S bond distances ranging from 2.67–2.86 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Yb–S bond distances ranging from 2.70–2.84 Å. In the third Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two equivalent YbS6 octahedra and edges with four equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Yb–S bond distances ranging from 2.72–2.88 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.74–3.01 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.75–3.09 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.76–2.99 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three Yb3+ and one Ce3+ atom to form SYb3Ce trigonal pyramids that share corners with two equivalent SYb2Ce2 tetrahedra, corners with two equivalent SYb2Ce3 trigonal bipyramids, corners with three SYb3Ce trigonal pyramids, and edges with two equivalent SYbCe4 square pyramids. In the second S2- site, S2- is bonded to two equivalent Yb3+ and two Ce3+ atoms to form distorted SYb2Ce2 trigonal pyramids that share corners with four SYbCe4 square pyramids, corners with two equivalent SYb2Ce2 tetrahedra, a cornercorner with one SYb2Ce3 trigonal bipyramid, corners with three SYb3Ce trigonal pyramids, and edges with three equivalent SYb3Ce2 square pyramids. In the third S2- site, S2- is bonded to one Yb3+ and four Ce3+ atoms to form distorted SYbCe4 square pyramids that share corners with three equivalent SYb2Ce2 tetrahedra, corners with two equivalent SYb2Ce3 trigonal bipyramids, corners with two equivalent SYb2Ce2 trigonal pyramids, edges with two equivalent SYbCe4 square pyramids, an edgeedge with one SYb2Ce2 tetrahedra, an edgeedge with one SYb2Ce3 trigonal bipyramid, and edges with two equivalent SYb3Ce trigonal pyramids. In the fourth S2- site, S2- is bonded to two Yb3+ and two equivalent Ce3+ atoms to form SYb2Ce2 tetrahedra that share corners with six SYbCe4 square pyramids, corners with two equivalent SYb2Ce2 tetrahedra, corners with two equivalent SYb2Ce3 trigonal bipyramids, corners with four SYb3Ce trigonal pyramids, an edgeedge with one SYbCe4 square pyramid, and an edgeedge with one SYb2Ce3 trigonal bipyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Ce3+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Yb3+ and three Ce3+ atoms to form distorted SYb2Ce3 trigonal bipyramids that share corners with four SYbCe4 square pyramids, corners with two equivalent SYb2Ce2 tetrahedra, corners with three SYb3Ce trigonal pyramids, an edgeedge with one SYbCe4 square pyramid, an edgeedge with one SYb2Ce2 tetrahedra, and edges with two equivalent SYb2Ce3 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three Ce3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four Ce3+ atoms. In the ninth S2- site, S2- is bonded to three equivalent Yb3+ and two equivalent Ce3+ atoms to form SYb3Ce2 square pyramids that share corners with three equivalent SYb2Ce2 tetrahedra, corners with two equivalent SYb2Ce3 trigonal bipyramids, corners with two equivalent SYb2Ce2 trigonal pyramids, edges with four equivalent SYb3Ce2 square pyramids, and edges with three equivalent SYb2Ce2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb20(O13F7)3 by Materials Project

Nb20(O13F7)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eleven inequivalent Nb+4.95+ sites. In the first Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.94 Å) and two longer (2.07 Å) Nb–O bond lengths. Both Nb–F bond lengths are 2.04 Å. In the second Nb+4.95+ site, Nb+4.95+ is bonded to three O2- and three F1- atoms to form corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There is one shorter (1.79 Å) and two longer (1.96 Å) Nb–O bond length. There are two shorter (2.08 Å) and one longer (2.18 Å) Nb–F bond lengths. In the third Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.81–2.21 Å. Both Nb–F bond lengths are 2.08 Å. In the fourth Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.80–2.20 Å. Both Nb–F bond lengths are 2.08 Å. In the fifth Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Nb–O bond distances ranging from 1.79–2.21 Å. Both Nb–F bond lengths are 2.08 Å. In the sixth Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.80–2.21 Å. Both Nb–F bond lengths are 2.08 Å. In the seventh Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.81–2.20 Å. Both Nb–F bond lengths are 2.08 Å. In the eighth Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.81–2.20 Å. Both Nb–F bond lengths are 2.07 Å. In the ninth Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.84–2.19 Å. Both Nb–F bond lengths are 2.07 Å. In the tenth Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. Both Nb–F bond lengths are 2.07 Å. In the eleventh Nb+4.95+ site, Nb+4.95+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and two longer (2.02 Å) Nb–O bond length. Both Nb–F bond lengths are 2.07 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.95+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.95+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.95+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.95+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.95+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.95+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.95+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.95+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.95+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb+4.95+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb+4.95+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Nb+4.95+ atoms. The F–Nb bond length is 2.18 Å. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Nb+4.95+ atoms. In the twelfth F1- site, F1- is bonded in a linear geometry to two Nb+4.95+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Cu17O24 by Materials Project

Ca7Cu17O24 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ca–O bond distances ranging from 2.23–2.58 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ca–O bond distances ranging from 2.25–2.55 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CuO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. There are a spread of Ca–O bond distances ranging from 2.25–2.48 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ca–O bond distances ranging from 2.24–2.55 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.08 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.01 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.07 Å. In the fourth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.05 Å. In the fifth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.11 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CaO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form OCa2Cu3 trigonal bipyramids that share corners with two OCa2Cu3 square pyramids, corners with three OCaCu3 tetrahedra, corners with four equivalent OCa2Cu3 trigonal bipyramids, edges with two OCa2Cu3 square pyramids, edges with two OCaCu3 tetrahedra, and an edgeedge with one OCa2Cu3 trigonal bipyramid. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form distorted OCa2Cu3 square pyramids that share corners with four equivalent OCa2Cu3 square pyramids, corners with three OCa2Cu2 tetrahedra, corners with two equivalent OCa2Cu3 trigonal bipyramids, edges with three OCa2Cu3 square pyramids, and edges with two equivalent OCa2Cu2 tetrahedra. In the third O2- site, O2- is bonded to five Cu2+ atoms to form distorted OCu5 square pyramids that share corners with four equivalent OCu5 square pyramids, corners with three OCaCu3 tetrahedra, corners with two equivalent OCa2Cu3 trigonal bipyramids, edges with three OCa2Cu3 square pyramids, and edges with two equivalent OCaCu3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+ and three Cu2+ atoms to form distorted OCaCu3 tetrahedra that share corners with four OCu5 square pyramids, corners with two OCaCu3 tetrahedra, corners with two equivalent OCa2Cu3 trigonal bipyramids, edges with two equivalent OCu5 square pyramids, and edges with two equivalent OCa2Cu3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Ca2+ and two equivalent Cu2+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with four OCa2Cu3 square pyramids, corners with two OCaCu3 tetrahedra, corners with two equivalent OCa2Cu3 trigonal bipyramids, edges with two equivalent OCa2Cu3 square pyramids, and edges with two equivalent OCa2Cu3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form distorted OCa2Cu3 square pyramids that share corners with six OCa2Cu3 square pyramids, corners with three OCa2Cu2 tetrahedra, edges with two OCa2Cu3 square pyramids, edges with two OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu3 trigonal bipyramid. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form distorted OCa2Cu3 square pyramids that share corners with six OCa2Cu3 square pyramids, corners with three OCaCu3 tetrahedra, edges with two OCu5 square pyramids, edges with two OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to two Ca2+ and two equivalent Cu2+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with four OCa2Cu3 square pyramids, corners with two OCa2Cu2 tetrahedra, corners with two equivalent OCa2Cu3 trigonal bipyramids, and edges with four OCa2Cu3 square pyramids. In the ninth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu2+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with six OCa2Cu3 square pyramids, corners with two equivalent OCa2Cu2 tetrahedra, and edges with four equivalent OCa2Cu3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu2+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with six OCa2Cu3 square pyramids, corners with two equivalent OCa2Cu2 tetrahedra, and edges with four equivalent OCa2Cu3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Mn2Fe3O16 by Materials Project

Li4Ti3Mn2Fe3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.78–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.99–2.31 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.50+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn+3.50+ atom to form distorted OLiTi2Mn tetrahedra that share corners with four OLiTi2Fe tetrahedra and edges with two equivalent OLiTiMnFe tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted corner-sharing OLiTi2Fe tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Fe3+ atoms to form corner-sharing OLiTiFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.50+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiTiMnFe tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Mn+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.50+, and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.50+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.50+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Mn+3.50+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiMnFe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Mn3(NiO8)2 by Materials Project

Li4Ti3Mn3(NiO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four TiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.96 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.94 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four MnO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 2.09–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 2.09–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn4+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni tetrahedra that share corners with four OLiTi2Mn tetrahedra, a cornercorner with one OLiTiMn2 trigonal pyramid, and edges with two equivalent OLiTiMnNi tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn4+ atom to form distorted corner-sharing OLiTi2Mn tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn4+ atoms to form distorted OLiTiMn2 tetrahedra that share corners with six OLiTiMnNi tetrahedra and corners with three equivalent OLiTiMn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn4+, and one Ni2+ atom to form distorted OLiTiMnNi tetrahedra that share corners with four OLiTi2Ni tetrahedra, a cornercorner with one OLiTiMn2 trigonal pyramid, and edges with two OLiTi2Ni tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn4+, and one Ni2+ atom to form distorted OLiTiMnNi tetrahedra that share corners with four OLiTiMnNi tetrahedra, edges with two OLiTiMnNi tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn4+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with six OLiTi2Ni tetrahedra and edges with three OLiTiMnNi tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn4+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni tetrahedra that share corners with four OLiTiMnNi tetrahedra, edges with two equivalent OLiTiMnNi tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn8Fe11O32 by Materials Project

Li5Mn8Fe11O32 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.16 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.14 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. All Mn–O bond lengths are 1.96 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.15 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.25+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Mn+3.25+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMnFe3 tetrahedra. In the third O2- site, O2- is bonded to one Mn+3.25+ and three Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share corners with three OMnFe3 tetrahedra and an edgeedge with one OLiMnFe2 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with two equivalent OLiMnFe2 tetrahedra, corners with two OLiMnFe2 trigonal pyramids, and an edgeedge with one OMnFe3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with six OMnFe3 tetrahedra and an edgeedge with one OLiMnFe2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn+3.25+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiMnFe2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.25+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.25+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.25+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnFe2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 tetrahedra that share corners with six OLiMnFe2 trigonal pyramids and an edgeedge with one OMnFe3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 tetrahedra that share corners with six OLiMnFe2 trigonal pyramids and an edgeedge with one OMnFe3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnFe2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.25+ and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.25+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.25+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with two equivalent OMnFe3 tetrahedra, corners with four OLiMnFe2 trigonal pyramids, and an edgeedge with one OLiMnFe2 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with three equivalent OMnFe3 tetrahedra, corners with three OMnFe3 trigonal pyramids, and an edgeedge with one OLiMnFe2 trigonal pyramid. In the twentieth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnFe2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Mn+3.25+ and three Fe3+ atoms to form distorted OMnFe3 tetrahedra that share corners with six OLiMnFe2 trigonal pyramids and an edgeedge with one OMnFe3 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to one Mn+3.25+ and three Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share corners with five OLiMnFe2 trigonal pyramids and an edgeedge with one OMnFe3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Mn+3.25+ and three Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share a cornercorner with one OMnFe3 tetrahedra, corners with five OLiMnFe2 trigonal pyramids, and an edgeedge with one OLiMnFe2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.25+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3Co3(TeO8)2 by Materials Project

Li4Cr3Co3(TeO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four CrO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There is one shorter (1.96 Å) and three longer (1.97 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.78–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.83–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four CoO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. There are two inequivalent Cr+4.67+ sites. In the first Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 1.96–2.10 Å. In the second Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 1.94–2.12 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.90–2.04 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.95–2.21 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Te–O bond distances ranging from 1.89–2.07 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Te–O bond distances ranging from 1.93–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Te4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr+4.67+, and one Te4+ atom to form distorted OLiCr2Te tetrahedra that share corners with four OLiCr2Co tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, and edges with three OLiCr2Co tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr+4.67+, and one Co2+ atom to form distorted OLiCr2Co tetrahedra that share corners with three equivalent OLiCr2Co tetrahedra and edges with three OLiCr2Te tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr+4.67+, and one Co2+ atom to form corner-sharing OLiCr2Co tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, and two equivalent Co2+ atoms to form corner-sharing OLiCrCo2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, one Co2+, and one Te4+ atom to form distorted OLiCrCoTe tetrahedra that share corners with four OLiCr2Te tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, and edges with three OLiCr2Te tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+4.67+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Co2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Te4+ atom. In the tenth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, and two equivalent Co2+ atoms to form distorted corner-sharing OLiCrCo2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Co2+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Mn11Fe(PO4)12 by Materials Project

Li12Mn11Fe(PO4)12 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four MnO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four MnO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.26 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four MnO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four MnO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Mn–O bond distances ranging from 2.16–2.29 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Mn–O bond distances ranging from 2.16–2.30 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Mn–O bond distances ranging from 2.16–2.32 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Mn–O bond distances ranging from 2.16–2.30 Å. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Mn–O bond distances ranging from 2.16–2.29 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Mn–O bond distances ranging from 2.16–2.30 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Mn–O bond distances ranging from 2.16–2.29 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Fe–O bond distances ranging from 2.12–2.28 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Mn, and one P atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li, one Fe, and one P atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Mn, and one P atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Mn, and one P atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Mn, and one P atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Mn, and one P atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Mn, one Fe, and one P atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Mn, and one P atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li, one Mn, and one P atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li, one Mn, and one P atom. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Mn, and one P atom. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Mn, and one P atom. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Mn, and one P atom. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Mn, and one P atom. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the twenty-fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the twenty-sixth O site, O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Ni3(SbO8)2 by Materials Project

Li4Ti3Ni3(SbO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four TiO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.21 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–O bond distances ranging from 1.87–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four NiO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 2.04–2.11 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.16 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Ni2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Sb5+ atom to form distorted OLiTi2Sb tetrahedra that share corners with four OLiTi2Ni tetrahedra and edges with two equivalent OLiTiNiSb tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Ni2+ atom to form distorted corner-sharing OLiTi2Ni tetrahedra. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, one Ti4+, and two equivalent Ni2+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Ni2+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLiTiNiSb tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ni2+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Ni2+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Ni2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Ni2+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ni2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2O3 by Materials Project

Ti2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with two TiO6 octahedra, corners with two equivalent TiO7 pentagonal bipyramids, edges with two equivalent TiO6 octahedra, edges with six TiO7 pentagonal bipyramids, and a faceface with one TiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Ti–O bond distances ranging from 2.07–2.15 Å. In the second Ti3+ site, Ti3+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with three TiO6 octahedra, corners with two equivalent TiO7 pentagonal bipyramids, edges with two equivalent TiO6 octahedra, edges with six TiO7 pentagonal bipyramids, and a faceface with one TiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 2.05–2.24 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with three TiO7 pentagonal bipyramids, edges with three TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO7 pentagonal bipyramid, edges with three TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Ti–O bond distances ranging from 2.01–2.10 Å. In the fifth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO7 pentagonal bipyramid, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ti–O bond distances ranging from 2.02–2.16 Å. In the sixth Ti3+ site, Ti3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 2.01–2.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti3+ atoms to form distorted OTi5 trigonal bipyramids that share corners with seven OTi4 trigonal pyramids, edges with four equivalent OTi5 trigonal bipyramids, and edges with six OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti3+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi5 square pyramids, a cornercorner with one OTi4 tetrahedra, corners with two equivalent OTi5 trigonal bipyramids, corners with eight OTi4 trigonal pyramids, and edges with three equivalent OTi5 trigonal bipyramids. In the third O2- site, O2- is bonded to four Ti3+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi5 square pyramids, corners with five OTi5 trigonal bipyramids, corners with six OTi4 trigonal pyramids, an edgeedge with one OTi5 trigonal bipyramid, and edges with four OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti3+ atoms to form OTi4 trigonal pyramids that share corners with two equivalent OTi5 square pyramids, corners with three OTi5 trigonal bipyramids, corners with six OTi4 trigonal pyramids, an edgeedge with one OTi5 square pyramid, edges with two equivalent OTi5 trigonal bipyramids, and edges with two equivalent OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the sixth O2- site, O2- is bonded to five Ti3+ atoms to form distorted OTi5 square pyramids that share a cornercorner with one OTi4 tetrahedra, corners with seven OTi4 trigonal pyramids, edges with two equivalent OTi5 square pyramids, edges with two equivalent OTi4 tetrahedra, edges with two equivalent OTi5 trigonal bipyramids, and an edgeedge with one OTi4 trigonal pyramid. In the seventh O2- site, O2- is bonded to four Ti3+ atoms to form distorted OTi4 tetrahedra that share a cornercorner with one OTi5 square pyramid, corners with two equivalent OTi4 tetrahedra, corners with four equivalent OTi5 trigonal bipyramids, corners with four OTi4 trigonal pyramids, edges with two equivalent OTi5 square pyramids, edges with two equivalent OTi4 tetrahedra, and an edgeedge with one OTi5 trigonal bipyramid. In the eighth O2- site, O2- is bonded to five Ti3+ atoms to form distorted OTi5 trigonal bipyramids that share corners with four equivalent OTi4 tetrahedra, corners with five OTi4 trigonal pyramids, edges with two equivalent OTi5 square pyramids, an edgeedge with one OTi4 tetrahedra, edges with two equivalent OTi5 trigonal bipyramids, and edges with three equivalent OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Ti3+ atoms to form OTi4 trigonal pyramids that share a cornercorner with one OTi5 square pyramid, corners with three equivalent OTi4 tetrahedra, corners with two equivalent OTi5 trigonal bipyramids, corners with two equivalent OTi4 trigonal pyramids, edges with three equivalent OTi5 trigonal bipyramids, and edges with two equivalent OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Fe2Cu3O16 by Materials Project

Li4Ti3Fe2Cu3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four TiO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There is two shorter (1.93 Å) and two longer (1.98 Å) Li–O bond length. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.82–2.07 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Li–O bond distances ranging from 1.81–1.95 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four CuO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with four equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. There are two 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 TiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cu–O bond distances ranging from 1.95–2.09 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cu–O bond distances ranging from 1.92–2.15 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, one Fe, and one Cu atom. In the second O site, O is bonded to one Li, two equivalent Ti, and one Fe atom to form distorted OLiTi2Fe tetrahedra that share corners with four OLiTi2Cu tetrahedra and edges with two equivalent OLiTiFeCu tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li, two equivalent Ti, and one Cu atom. In the fourth O site, O is bonded to one Li, two equivalent Ti, and one Cu atom to form corner-sharing OLiTi2Cu tetrahedra. In the fifth O site, O is bonded to one Li, one Ti, and two equivalent Cu atoms to form corner-sharing OLiTiCu2 tetrahedra. In the sixth O site, O is bonded to one Li, one Ti, one Fe, and one Cu atom to form a mixture of distorted edge and corner-sharing OLiTiFeCu tetrahedra. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, two equivalent Ti, and one Fe atom. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, and two equivalent Cu atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, one Fe, and one Cu atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two equivalent Cu atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, one Fe, and one Cu atom. In the twelfth O site, O is bonded to one Li, one Fe, and two equivalent Cu atoms to form distorted corner-sharing OLiFeCu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3V2Cr3O16 by Materials Project

Li4Ti3V2Cr3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with four TiO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.78–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent VO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Li–O bond distances ranging from 1.78–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with four CrO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (1.94 Å) and two longer (2.09 Å) Ti–O bond lengths. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–O bond distances ranging from 1.84–2.10 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 2.04–2.15 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–O bond distances ranging from 1.97–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+3.50+, and one Cr3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one V+3.50+ atom to form distorted OLiTi2V tetrahedra that share corners with four OLiTi2Cr tetrahedra and edges with two equivalent OLiTiVCr tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr3+ atom to form distorted corner-sharing OLiTi2Cr tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cr3+ atoms to form corner-sharing OLiTiCr2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one V+3.50+, and one Cr3+ atom to form a mixture of distorted corner and edge-sharing OLiTiVCr tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one V+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+3.50+, and two equivalent Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+3.50+, and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+3.50+, and one Cr3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one V+3.50+, and two equivalent Cr3+ atoms to form distorted corner-sharing OLiVCr2 tetrahedra.

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