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DOE OSTI2020

Materials Data on EuMgH4 by Materials Project

MgEuH4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of Mg–H bond distances ranging from 1.89–2.04 Å. Eu2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Eu–H bond distances ranging from 2.36–2.67 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to one Mg2+ and three equivalent Eu2+ atoms. In the second H1- site, H1- is bonded to one Mg2+ and three equivalent Eu2+ atoms to form distorted corner-sharing HEu3Mg trigonal pyramids. In the third H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Eu2+ atom. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Eu2+ atoms.

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Materials Data on CaP2H2O7 by Materials Project

CaH2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.48 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–52°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one P5+ atom.

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Materials Data on LiH2CO3 by Materials Project

LiCH2O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C3+ atom.

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Materials Data on Eu2MgH6 by Materials Project

Eu2MgH6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six equivalent EuH12 cuboctahedra and faces with six equivalent EuH12 cuboctahedra. There are four shorter (2.02 Å) and two longer (2.03 Å) Mg–H bond lengths. Eu2+ is bonded to twelve H1- atoms to form EuH12 cuboctahedra that share corners with six equivalent EuH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with eight equivalent EuH12 cuboctahedra, and faces with three equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Eu–H bond distances ranging from 2.58–2.86 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to one Mg2+ and four equivalent Eu2+ atoms. In the second H1- site, H1- is bonded in a 1-coordinate geometry to one Mg2+ and four equivalent Eu2+ atoms.

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Materials Data on Tm2In8Co by Materials Project

Tm2CoIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve In atoms to form TmIn12 cuboctahedra that share corners with eight equivalent TmIn12 cuboctahedra, edges with twelve InTm4In8 cuboctahedra, faces with five equivalent TmIn12 cuboctahedra, and faces with eight InTm4In8 cuboctahedra. There are eight shorter (3.24 Å) and four longer (3.28 Å) Tm–In bond lengths. Co is bonded in a body-centered cubic geometry to eight In atoms. All Co–In bond lengths are 2.72 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven In atoms. There are a spread of In–In bond distances ranging from 2.92–3.24 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven In atoms. There are one shorter (2.92 Å) and two longer (3.21 Å) In–In bond lengths. In the third In site, In is bonded to four equivalent Tm and eight In atoms to form distorted InTm4In8 cuboctahedra that share corners with eight equivalent InTm4In8 cuboctahedra, edges with four equivalent TmIn12 cuboctahedra, edges with eight equivalent InTm4In8 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with nine InTm4In8 cuboctahedra. There are four shorter (3.21 Å) and four longer (3.31 Å) In–In bond lengths. In the fourth In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven In atoms. Both In–Tm bond lengths are 3.24 Å. All In–In bond lengths are 3.24 Å. In the fifth In site, In is bonded to four equivalent Tm and eight In atoms to form distorted InTm4In8 cuboctahedra that share corners with four equivalent InTm4In8 cuboctahedra, edges with eight equivalent TmIn12 cuboctahedra, edges with eight equivalent InTm4In8 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with twelve InTm4In8 cuboctahedra. All In–In bond lengths are 3.24 Å. In the sixth In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven In atoms. Both In–Tm bond lengths are 3.24 Å.

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Materials Data on Ga2Fe2Bi2O9 by Materials Project

Bi2Fe2Ga2O9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.00 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ga3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Ga3+ atom.

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Materials Data on CuSbPbS3 by Materials Project

PbCuSbS3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.39 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.56 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.39 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.49 Å) and one longer (2.50 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.47 Å) and two longer (2.49 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Cu1+, one Pb2+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu1+, two Pb2+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Cu1+, two Pb2+, and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu1+, three Pb2+, and one Sb3+ atom.

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Materials Data on BaEuFe2O5 by Materials Project

BaEuFe2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are four shorter (2.82 Å) and eight longer (3.06 Å) Ba–O bond lengths. Eu2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.53 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (1.99 Å) and four longer (2.02 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on AgIrF7 by Materials Project

IrAgF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ir4+ is bonded to six F1- atoms to form IrF6 octahedra that share corners with three equivalent AgF7 pentagonal bipyramids and an edgeedge with one AgF7 pentagonal bipyramid. There are a spread of Ir–F bond distances ranging from 1.87–1.92 Å. Ag3+ is bonded to seven F1- atoms to form AgF7 pentagonal bipyramids that share corners with three equivalent IrF6 octahedra, corners with two equivalent AgF7 pentagonal bipyramids, and an edgeedge with one IrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Ag–F bond distances ranging from 2.07–2.57 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ir4+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to one Ir4+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ir4+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ir4+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ag3+ atoms.

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Materials Data on Tm2Ga8Fe by Materials Project

Tm2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Ga atoms to form TmGa12 cuboctahedra that share corners with eight equivalent TmGa12 cuboctahedra, edges with eight equivalent GaTm4Ga8 cuboctahedra, faces with four equivalent GaTm4Ga8 cuboctahedra, and faces with five equivalent TmGa12 cuboctahedra. There are a spread of Tm–Ga bond distances ranging from 2.98–3.02 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.47 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tm, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.98 Å. In the second Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tm and eight Ga atoms. There are two shorter (2.96 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tm, two equivalent Fe, and seven Ga atoms. The Ga–Ga bond length is 2.58 Å. In the fourth Ga site, Ga is bonded to four equivalent Tm and eight Ga atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with four equivalent GaTm4Ga8 cuboctahedra, edges with eight equivalent TmGa12 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with eight equivalent GaTm4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.98 Å.

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Materials Data on Li2Ti3O6 by Materials Project

Li2Ti3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.17 Å) and four longer (2.18 Å) Li–O bond lengths. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ti–O bond distances ranging from 2.02–2.05 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.00 Å) and four longer (2.05 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids.

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Materials Data on NaHgPO4 by Materials Project

NaHgPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are four shorter (2.42 Å) and two longer (2.48 Å) Na–O bond lengths. Hg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.14 Å) and two longer (2.59 Å) Hg–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Hg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Hg2+, and one P5+ atom.

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Materials Data on Li2Mn3O6 by Materials Project

Li2Mn3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five MnO6 octahedra, edges with four equivalent LiO6 octahedra, edges with five equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–44°. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with five equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.33+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form OLiMn3 trigonal pyramids that share corners with three equivalent OLi3Mn3 octahedra, corners with three equivalent OLiMn3 trigonal pyramids, and edges with three equivalent OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.33+ atoms to form distorted OLi3Mn3 octahedra that share corners with three equivalent OLiMn3 trigonal pyramids, edges with six equivalent OLi3Mn3 octahedra, and edges with three equivalent OLiMn3 trigonal pyramids.

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Materials Data on TaAg7S6 by Materials Project

Ag7TaS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.27–2.35 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra and an edgeedge with one TaS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.81 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.64 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent TaS4 tetrahedra and corners with three equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.73 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.81 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.13 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.80 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ta5+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+ and four Ag1+ atoms.

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Materials Data on K2NbO6 by Materials Project

K2NbO6 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with four equivalent NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.96–3.14 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share faces with eight equivalent KO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 1.93–2.03 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent K and one Nb atom. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent K and one Nb atom. In the third O site, O is bonded in a distorted single-bond geometry to four equivalent K and one Nb atom.

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Materials Data on LiTi2O4 by Materials Project

LiTi2O4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.87 Å) and four longer (2.10 Å) Li–O bond length. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (1.99 Å) and two longer (2.06 Å) Ti–O bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.03 Å) and two longer (2.04 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms.

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Materials Data on Zn2GeS4 by Materials Project

Zn2GeS4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent GeS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with eight equivalent ZnS4 tetrahedra. All Ge–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Ge4+ atom.

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Materials Data on TiCu3O4 by Materials Project

Cu3TiO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Cu–O bond length. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Cu+1.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Cu+1.33+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three Cu+1.33+ atoms to form distorted corner-sharing OTiCu3 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Cu+1.33+ atom.

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