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DOE OSTI2020

Materials Data on Ce4ThO10 by Materials Project

ThCe4O10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Th–O bond lengths are 2.40 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.38 Å) Ce–O bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on KTl4(CoSe)10 by Materials Project

KTl4(CoSe)10 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.40 Å. There are three inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.34 Å. In the second Co+1.50+ site, Co+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.33 Å. In the third Co+1.50+ site, Co+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.33 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.40 Å) and four longer (3.41 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. All Tl–Se bond lengths are 3.41 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.50+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.50+ and four equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Co+1.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.50+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc5Al4 by Materials Project

MgSc5Al4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Sc atoms. All Mg–Sc bond lengths are 3.05 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Sc–Al bond lengths are 2.91 Å. In the second Sc site, Sc is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.93 Å) and four longer (2.96 Å) Sc–Al bond lengths. In the third Sc site, Sc is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Sc–Al bond lengths are 2.94 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Sc atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mn2CuSb2Pd by Materials Project

Mn2PdCuSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Pd, three equivalent Cu, and six Sb atoms. The Mn–Pd bond length is 2.68 Å. All Mn–Cu bond lengths are 2.67 Å. All Mn–Sb bond lengths are 3.07 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Pd, one Cu, and six Sb atoms. All Mn–Pd bond lengths are 2.68 Å. The Mn–Cu bond length is 2.67 Å. There are three shorter (3.10 Å) and three longer (3.12 Å) Mn–Sb bond lengths. Pd is bonded in a body-centered cubic geometry to four Mn and four Sb atoms. There are three shorter (2.69 Å) and one longer (2.71 Å) Pd–Sb bond lengths. Cu is bonded in a body-centered cubic geometry to four Mn and four Sb atoms. There are one shorter (2.63 Å) and three longer (2.67 Å) Cu–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to six Mn, three equivalent Pd, and one Cu atom. In the second Sb site, Sb is bonded in a 10-coordinate geometry to six Mn, one Pd, and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2FeNiSb2 by Materials Project

Ti2FeNiSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to three equivalent Fe, one Ni, and six Sb atoms. All Ti–Fe bond lengths are 2.57 Å. The Ti–Ni bond length is 2.63 Å. There are three shorter (2.90 Å) and three longer (2.98 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to one Fe, three equivalent Ni, and six Sb atoms. The Ti–Fe bond length is 2.42 Å. All Ti–Ni bond lengths are 2.59 Å. There are three shorter (2.95 Å) and three longer (3.03 Å) Ti–Sb bond lengths. Fe is bonded in a body-centered cubic geometry to four Ti and four Sb atoms. There are three shorter (2.54 Å) and one longer (2.57 Å) Fe–Sb bond lengths. Ni is bonded in a body-centered cubic geometry to four Ti and four Sb atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Ni–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to six Ti, one Fe, and three equivalent Ni atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to six Ti, three equivalent Fe, and one Ni atom.

36 MATERIALS SCIENCE↗
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Materials Data on EuOF by Materials Project

EuOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are one shorter (2.32 Å) and three longer (2.37 Å) Eu–O bond lengths. There are three shorter (2.50 Å) and one longer (2.52 Å) Eu–F bond lengths. O2- is bonded to four equivalent Eu3+ atoms to form distorted OEu4 tetrahedra that share corners with six equivalent OEu4 tetrahedra, corners with ten equivalent FEu4 tetrahedra, edges with three equivalent OEu4 tetrahedra, and edges with three equivalent FEu4 tetrahedra. F1- is bonded to four equivalent Eu3+ atoms to form distorted FEu4 tetrahedra that share corners with six equivalent FEu4 tetrahedra, corners with ten equivalent OEu4 tetrahedra, edges with three equivalent OEu4 tetrahedra, and edges with three equivalent FEu4 tetrahedra.

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Materials Data on LaOF by Materials Project

LaOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are one shorter (2.40 Å) and three longer (2.43 Å) La–O bond lengths. There are three shorter (2.59 Å) and one longer (2.65 Å) La–F bond lengths. O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with six equivalent OLa4 tetrahedra, corners with ten equivalent FLa4 tetrahedra, edges with three equivalent OLa4 tetrahedra, and edges with three equivalent FLa4 tetrahedra. F1- is bonded to four equivalent La3+ atoms to form distorted FLa4 tetrahedra that share corners with six equivalent FLa4 tetrahedra, corners with ten equivalent OLa4 tetrahedra, edges with three equivalent OLa4 tetrahedra, and edges with three equivalent FLa4 tetrahedra.

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Materials Data on GdOF by Materials Project

GdOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are one shorter (2.31 Å) and three longer (2.32 Å) Gd–O bond lengths. There are three shorter (2.49 Å) and one longer (2.51 Å) Gd–F bond lengths. O2- is bonded to four equivalent Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with six equivalent OGd4 tetrahedra, corners with ten equivalent FGd4 tetrahedra, edges with three equivalent OGd4 tetrahedra, and edges with three equivalent FGd4 tetrahedra. F1- is bonded to four equivalent Gd3+ atoms to form distorted FGd4 tetrahedra that share corners with six equivalent FGd4 tetrahedra, corners with ten equivalent OGd4 tetrahedra, edges with three equivalent OGd4 tetrahedra, and edges with three equivalent FGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeOF by Materials Project

CeOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are one shorter (2.36 Å) and three longer (2.38 Å) Ce–O bond lengths. There are three shorter (2.57 Å) and one longer (2.60 Å) Ce–F bond lengths. O2- is bonded to four equivalent Ce3+ atoms to form distorted OCe4 tetrahedra that share corners with six equivalent OCe4 tetrahedra, corners with ten equivalent FCe4 tetrahedra, edges with three equivalent OCe4 tetrahedra, and edges with three equivalent FCe4 tetrahedra. F1- is bonded to four equivalent Ce3+ atoms to form distorted FCe4 tetrahedra that share corners with six equivalent FCe4 tetrahedra, corners with ten equivalent OCe4 tetrahedra, edges with three equivalent OCe4 tetrahedra, and edges with three equivalent FCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiOF by Materials Project

BiOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Bi3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are one shorter (2.27 Å) and three longer (2.41 Å) Bi–O bond lengths. There are three shorter (2.53 Å) and one longer (2.84 Å) Bi–F bond lengths. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. F1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na8CaN6 by Materials Project

Na8Ba14CaN6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to five Na and three equivalent Ba atoms. There are a spread of Na–Na bond distances ranging from 3.70–3.95 Å. All Na–Ba bond lengths are 4.18 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to two equivalent Na and six Ba atoms. There are four shorter (4.40 Å) and two longer (4.42 Å) Na–Ba bond lengths. In the third Na site, Na is bonded in a 7-coordinate geometry to one Na and six Ba atoms. There are three shorter (4.14 Å) and three longer (4.33 Å) Na–Ba bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six equivalent Ba atoms. All Na–Ba bond lengths are 4.09 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to two Na and three equivalent N atoms. There are a spread of Ba–N bond distances ranging from 2.77–2.82 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four Na and one N atom. The Ba–N bond length is 2.50 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.76 Å. Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.56 Å. N is bonded to five Ba and one Ca atom to form a mixture of distorted face and corner-sharing NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThNF by Materials Project

ThNF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to four equivalent N3- and four equivalent F1- atoms. There are one shorter (2.36 Å) and three longer (2.39 Å) Th–N bond lengths. There are three shorter (2.62 Å) and one longer (2.68 Å) Th–F bond lengths. N3- is bonded to four equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing NTh4 tetrahedra. F1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyOF by Materials Project

DyOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are one shorter (2.27 Å) and three longer (2.28 Å) Dy–O bond lengths. There are three shorter (2.45 Å) and one longer (2.47 Å) Dy–F bond lengths. O2- is bonded to four equivalent Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with six equivalent ODy4 tetrahedra, corners with ten equivalent FDy4 tetrahedra, edges with three equivalent ODy4 tetrahedra, and edges with three equivalent FDy4 tetrahedra. F1- is bonded to four equivalent Dy3+ atoms to form distorted FDy4 tetrahedra that share corners with six equivalent FDy4 tetrahedra, corners with ten equivalent ODy4 tetrahedra, edges with three equivalent ODy4 tetrahedra, and edges with three equivalent FDy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnVGaCo by Materials Project

MnCoVGa is Tungsten-derived structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four Mn and four Co atoms. There are one shorter (2.43 Å) and three longer (2.47 Å) V–Mn bond lengths. There are three shorter (2.52 Å) and one longer (2.56 Å) V–Co bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.50 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.52 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Co–Ga bond lengths are 2.49 Å. Ga is bonded in a distorted body-centered cubic geometry to four Mn and four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr3Pd2(OF)4 by Materials Project

BaSr3Pd2(OF)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Ba–O bond lengths are 2.90 Å. All Ba–F bond lengths are 2.66 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.72 Å. All Sr–F bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.73 Å. All Sr–F bond lengths are 2.52 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.65 Å. All Sr–F bond lengths are 2.55 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.08 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Pd2+ atoms to form distorted OBa2Sr2Pd2 octahedra that share corners with two equivalent OBa2Sr2Pd2 octahedra, corners with twelve FBa2Sr2 tetrahedra, edges with two equivalent OBa2Sr2Pd2 octahedra, edges with two FBa2Sr2 tetrahedra, and faces with four equivalent OBa2Sr2Pd2 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Pd2+ atoms to form distorted OSr4Pd2 octahedra that share corners with two equivalent OSr4Pd2 octahedra, corners with twelve FBa2Sr2 tetrahedra, edges with two equivalent OSr4Pd2 octahedra, edges with two FBa2Sr2 tetrahedra, and faces with four equivalent OSr4Pd2 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form FBa2Sr2 tetrahedra that share corners with twelve OBa2Sr2Pd2 octahedra, corners with four equivalent FBa2Sr2 tetrahedra, edges with two OBa2Sr2Pd2 octahedra, and edges with four equivalent FBa2Sr2 tetrahedra. The corner-sharing octahedra tilt angles range from 6–68°. In the second F1- site, F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve OBa2Sr2Pd2 octahedra, corners with four equivalent FSr4 tetrahedra, edges with two OBa2Sr2Pd2 octahedra, and edges with four equivalent FSr4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–68°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAs4Pd15 by Materials Project

Pd15InAs4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four equivalent As atoms. There are three shorter (2.72 Å) and one longer (2.74 Å) Pd–Pd bond lengths. There are one shorter (2.69 Å) and three longer (2.74 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four Pd, one In, and three equivalent As atoms. There are one shorter (2.71 Å) and three longer (2.79 Å) Pd–Pd bond lengths. The Pd–In bond length is 2.83 Å. All Pd–As bond lengths are 2.72 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four As atoms. There are three shorter (2.71 Å) and one longer (2.76 Å) Pd–Pd bond lengths. There are one shorter (2.68 Å) and three longer (2.74 Å) Pd–As bond lengths. In the fourth Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four equivalent As atoms. There are three shorter (2.72 Å) and one longer (2.74 Å) Pd–Pd bond lengths. There are one shorter (2.69 Å) and three longer (2.74 Å) Pd–As bond lengths. In the fifth Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, three equivalent In, and one As atom. There are three shorter (2.66 Å) and one longer (2.81 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.78 Å. The Pd–As bond length is 2.65 Å. In the sixth Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four As atoms. There are three shorter (2.77 Å) and one longer (2.78 Å) Pd–Pd bond lengths. There are three shorter (2.70 Å) and one longer (2.81 Å) Pd–As bond lengths. In the seventh Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent In atoms. All Pd–In bond lengths are 3.11 Å. In the eighth Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd and six As atoms. There are three shorter (3.14 Å) and three longer (3.16 Å) Pd–As bond lengths. In the ninth Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. There are two inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to eleven Pd atoms. In the second As site, As is bonded in a distorted body-centered cubic geometry to eleven Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MnGaNi2 by Materials Project

Ni2MnGa is alpha iridium vanadium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three equivalent Ga atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Mn–Ni bond lengths. There are one shorter (2.70 Å) and two longer (2.76 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and three Ga atoms. There are a spread of Mn–Ni bond distances ranging from 2.48–2.51 Å. There are a spread of Mn–Ga bond distances ranging from 2.78–2.95 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and two equivalent Ga atoms. All Mn–Ni bond lengths are 2.49 Å. Both Mn–Ga bond lengths are 2.76 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are two shorter (2.48 Å) and two longer (2.51 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.51 Å. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. All Ni–Ga bond lengths are 2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to five Mn and eight Ni atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to eight Ni atoms. In the third Ga site, Ga is bonded to four Mn and eight Ni atoms to form a mixture of distorted corner and edge-sharing GaMn4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Mg3TiH8 by Materials Project

Mg3TiH8 is Fluorite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Mg–H bond lengths are 2.02 Å. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Ti–H bond lengths are 1.95 Å. H1- is bonded to three equivalent Mg2+ and one Ti2+ atom to form a mixture of edge and corner-sharing HMg3Ti tetrahedra.

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