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DOE OSTI2020

Materials Data on KIn9Co2 by Materials Project

KCo2In9 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. K is bonded to twelve equivalent In atoms to form face-sharing KIn12 cuboctahedra. All K–In bond lengths are 3.86 Å. Co is bonded in a 9-coordinate geometry to nine In atoms. There are three shorter (2.56 Å) and six longer (2.87 Å) Co–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to two equivalent K, two equivalent Co, and eight In atoms. There are a spread of In–In bond distances ranging from 3.15–3.30 Å. In the second In site, In is bonded in a linear geometry to two equivalent Co and eight equivalent In atoms.

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Materials Data on CsZr6BI14 by Materials Project

CsZr6BI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with eight equivalent ZrBI5 octahedra, edges with four equivalent ZrBI5 octahedra, and edges with four equivalent ZrBI4 square pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Cs–I bond distances ranging from 3.95–4.43 Å. There are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and four I1- atoms to form distorted ZrBI4 square pyramids that share a cornercorner with one ZrBI4 square pyramid, edges with two equivalent CsI12 cuboctahedra, and edges with four equivalent ZrBI5 octahedra. The Zr–B bond length is 2.34 Å. All Zr–I bond lengths are 2.89 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five I1- atoms to form distorted ZrBI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with two equivalent ZrBI5 octahedra, an edgeedge with one CsI12 cuboctahedra, edges with two equivalent ZrBI5 octahedra, and edges with two equivalent ZrBI4 square pyramids. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–B bond length is 2.42 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.25 Å. B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two Zr+2.67+ atoms. In the second I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+2.67+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.67+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms.

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Materials Data on NbPO5 by Materials Project

NbOPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.92–2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.

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Materials Data on CsCrI3 by Materials Project

CsCrI3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent CrI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent CrI6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Cs–I bond distances ranging from 4.08–4.48 Å. Cr2+ is bonded to six I1- atoms to form CrI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent CrI6 octahedra. There are a spread of Cr–I bond distances ranging from 2.79–3.08 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.

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Materials Data on MgMn2O4 by Materials Project

MgMn2O4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. All Mg–O bond lengths are 2.12 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with four equivalent MgO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.97 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. All Mn–O bond lengths are 2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Mn3+ atoms to form a mixture of edge and corner-sharing OMg2Mn3 square pyramids.

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Materials Data on MnHO2 by Materials Project

MnOOH crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.34 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Mn3+ and one H1+ atom. In the second O2- site, O2- is bonded to three equivalent Mn3+ and one H1+ atom to form distorted corner-sharing OMn3H tetrahedra.

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Materials Data on LuCuPbSe3 by Materials Project

LuCuPbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.82 Å) and two longer (2.84 Å) Lu–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent LuSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.51 Å. Pb2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.15–3.77 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Lu3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms.

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Materials Data on Nb2Bi2PbO9 by Materials Project

PbBi2Nb2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.73 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms.

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Materials Data on TiPO4 by Materials Project

TiPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are two shorter (1.95 Å) and four longer (2.16 Å) Ti–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti3+ and one P5+ atom.

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Materials Data on Yb2In8Ir by Materials Project

Yb2IrIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve In atoms to form YbIn12 cuboctahedra that share corners with eight equivalent YbIn12 cuboctahedra, edges with twelve InYb4In8 cuboctahedra, faces with five equivalent YbIn12 cuboctahedra, and faces with eight InYb4In8 cuboctahedra. There are a spread of Yb–In bond distances ranging from 3.23–3.32 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ir–In bond lengths are 2.79 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Yb, two equivalent Ir, and two equivalent In atoms. Both In–In bond lengths are 3.23 Å. In the second In site, In is bonded to four equivalent Yb and eight In atoms to form distorted InYb4In8 cuboctahedra that share corners with eight equivalent InYb4In8 cuboctahedra, edges with four equivalent YbIn12 cuboctahedra, edges with eight equivalent InYb4In8 cuboctahedra, faces with four equivalent YbIn12 cuboctahedra, and faces with nine InYb4In8 cuboctahedra. All In–In bond lengths are 3.33 Å. In the third In site, In is bonded to four equivalent Yb and eight In atoms to form distorted InYb4In8 cuboctahedra that share corners with four equivalent InYb4In8 cuboctahedra, edges with eight equivalent YbIn12 cuboctahedra, edges with eight equivalent InYb4In8 cuboctahedra, faces with four equivalent YbIn12 cuboctahedra, and faces with twelve InYb4In8 cuboctahedra. All In–In bond lengths are 3.31 Å.

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Materials Data on CsTaI6 by Materials Project

CsTaI6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with four equivalent CsI12 cuboctahedra, corners with two equivalent TaI6 octahedra, edges with four equivalent CsI12 cuboctahedra, edges with two equivalent TaI6 octahedra, and faces with two equivalent TaI6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cs–I bond distances ranging from 4.21–4.42 Å. Ta5+ is bonded to six I1- atoms to form TaI6 octahedra that share corners with two equivalent CsI12 cuboctahedra, edges with two equivalent CsI12 cuboctahedra, and faces with two equivalent CsI12 cuboctahedra. There are four shorter (2.77 Å) and two longer (2.78 Å) Ta–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ta5+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ta5+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ta5+ atom.

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Materials Data on BaV6O11 by Materials Project

BaV6O11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six VO6 octahedra, edges with three equivalent VO5 trigonal bipyramids, and faces with six equivalent VO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.00 Å. There are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with twelve VO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of V–O bond distances ranging from 1.88–2.25 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 2.01–2.08 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of V–O bond distances ranging from 1.95–2.03 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.01 Å) and two longer (2.12 Å) V–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three V+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three V+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.33+ atoms.

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Materials Data on Na2TiSiO5 by Materials Project

Na2TiSiO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with four equivalent NaO6 octahedra, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.33 Å) and two longer (2.60 Å) Na–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There is one shorter (1.72 Å) and four longer (2.01 Å) Ti–O bond length. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent NaO6 octahedra and corners with four equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ti4+, and one Si4+ atom.

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Materials Data on Ba2PrCu3O8 by Materials Project

Ba2PrCu3O8 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 eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent CuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.10 Å. Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.50 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.98 Å) and four longer (2.02 Å) Cu–O bond lengths. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.67+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.67+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

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Materials Data on Ba2Eu2Ti2Cu2O11 by Materials Project

Eu2Ba2Cu2Ti2O11 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, corners with four equivalent EuO12 cuboctahedra, a faceface with one EuO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.79–3.07 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.49 Å. In the second Eu3+ site, Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with four equivalent EuO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.68 Å) and four longer (2.78 Å) Eu–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.89–1.99 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.35 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Ti4+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4TiCu octahedra. The corner-sharing octahedral tilt angles are 13°. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu2+ atoms.

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Materials Data on SrNb4O6 by Materials Project

SrNb4O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.81–2.98 Å. There are four inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.11 Å) Nb–O bond lengths. In the third Nb+2.50+ site, Nb+2.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.10 Å) and four longer (2.11 Å) Nb–O bond lengths. In the fourth Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three Nb+2.50+ atoms to form a mixture of distorted corner and edge-sharing OSr2Nb3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Nb+2.50+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.50+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Nb+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+2.50+ atoms.

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DOE OSTI2020

Materials Data on Mg2Al4Si5O18 by Materials Project

Mg2Al4Si5O18 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. All Al–O bond lengths are 1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent MgO6 octahedra. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAg7S6 by Materials Project

Ag7TaS6 crystallizes in the monoclinic Pc 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. All Ta–S bond lengths are 2.32 Å. There are seven inequivalent Ag1+ sites. In the first 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 2.55–2.92 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent TaS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.62–2.76 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 2.52–2.57 Å. In the fourth 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 2.52–2.69 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.55 Å) and one longer (2.65 Å) Ag–S bond lengths. In the sixth 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 seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.21 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 4-coordinate geometry to one Ta5+ and three Ag1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ta5+ and four Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ta5+ and three Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗