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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2CaCu2(BiO4)2 by Materials Project

Bi2Sr2CaCu2O8 crystallizes in the orthorhombic Ccc2 space group. The structure is two-dimensional and consists of two Bi2Sr2CaCu2O8 sheets oriented in the (0, 1, 0) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.94 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.51 Å) and six longer (2.52 Å) Ca–O bond lengths. Cu2+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are four shorter (1.93 Å) and one longer (2.72 Å) Cu–O bond lengths. Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Cr3NiP4(CO7)4 by Materials Project

Li12Cr3NiP4(CO7)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.19 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two CrO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 67–88°. There are a spread of Li–O bond distances ranging from 2.08–2.40 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 64–89°. There are a spread of Li–O bond distances ranging from 2.10–2.39 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two CrO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 67–88°. There are a spread of Li–O bond distances ranging from 2.09–2.44 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–86°. There are a spread of Li–O bond distances ranging from 2.08–2.35 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.20 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.20 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.05–2.45 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.04–2.46 Å. In the third Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.04–2.47 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.03–2.27 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with three CrO6 octahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–65°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with three CrO6 octahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–61°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–65°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–66°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cr2+, and one C4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one C4+ atom to form edge-sharing OLi3C tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cr2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cr2+, and one C4+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted edge-sharing OLi3C tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cr2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr2+, and one P5+ atom. In the tenth O2- site, O2- is bonded to two equivalent Li1+, one Cr2+, and one P5+ atom to form distorted OLi2CrP tetrahedra that share a cornercorner with one OLi2CrP trigonal pyramid and an edgeedge with one OLi3C tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, one Ni2+, and one P5+ atom to form distorted OLi2NiP tetrahedra that share a cornercorner with one OLi2CrP trigonal pyramid and an edgeedge with one OLi3C tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+, one Cr2+, and one P5+ atom to form distorted edge-sharing OLi2CrP tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+, one Cr2+, and one P5+ atom to form distorted OLi2CrP tetrahedra that share corners with two equivalent OLi2CrP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixteenth O2- site, O2- is bonded to two equivalent Li1+, one Cr2+, and one P5+ atom to form distorted corner-sharing OLi2CrP trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cr2+, and one C4+ atom. In the twentieth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form edge-sharing OLi3C tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ni2+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cr2+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of edge and corner-sharing OLi3C tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YCuO5 by Materials Project

Ba2YCuO5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.01 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Y–O bond lengths are 2.13 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.34 Å) Y–O bond lengths. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.85 Å) and four longer (2.13 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Y3+, and one Cu3+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4YCu octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Cu3+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Y3+, and one Cu3+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4YCu octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2V3Co3O16 by Materials Project

Li4Ti2V3Co3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 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 TiO6 octahedra, corners with four CoO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two VO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Li–O bond distances ranging from 1.82–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.83–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four VO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.22 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.88–2.14 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–O bond distances ranging from 1.87–2.15 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.80–2.10 Å. There are three 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 TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.98–2.06 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Co–O bond distances ranging from 1.93–2.15 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–O bond distances ranging from 2.02–2.13 Å. There are sixteen 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+4.67+, and one Co2+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co2+ atoms to form distorted OLiTiCo2 tetrahedra that share corners with three OLiVCo2 tetrahedra, a cornercorner with one OLiTiVCo trigonal pyramid, an edgeedge with one OLiTiVCo tetrahedra, and an edgeedge with one OLiTiVCo trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, and two Co2+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V+4.67+, and two Co2+ atoms to form OLiVCo2 tetrahedra that share corners with four OLiTiCo2 tetrahedra and corners with two equivalent OLiTiVCo trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Co2+ atom to form OLiV2Co tetrahedra that share corners with two equivalent OLiTiVCo tetrahedra and corners with two equivalent OLiTiV2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom to form distorted OLiTiVCo tetrahedra that share corners with three OLiTiCo2 tetrahedra, a cornercorner with one OLiTiVCo trigonal pyramid, an edgeedge with one OLiTiCo2 tetrahedra, and an edgeedge with one OLiTiVCo trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom to form distorted OLiTiVCo trigonal pyramids that share corners with four OLiTiCo2 tetrahedra and edges with two OLiTiVCo tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+4.67+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom to form distorted OLiTiVCo tetrahedra that share corners with two equivalent OLiV2Co tetrahedra, a cornercorner with one OLiTiV2 trigonal pyramid, and an edgeedge with one OLiTiV2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.67+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+4.67+ atoms to form distorted OLiTiV2 trigonal pyramids that share corners with three OLiV2Co tetrahedra and an edgeedge with one OLiTiVCo tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Cd3H18S4N2O21 by Materials Project

Cd3NH14S4O21NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one Cd3NH14S4O21 framework. In the Cd3NH14S4O21 framework, there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share a cornercorner with one CdO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cd–O bond distances ranging from 2.28–2.43 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share a cornercorner with one CdO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cd–O bond distances ranging from 2.28–2.36 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.39 Å. N5+ is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ and one O2- atom. The H–O bond length is 1.68 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the fourth S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one S2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Cd2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr7Cd3(InS8)2 by Materials Project

Cr7Cd3(InS8)2 is Spinel-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Cr+2.86+ sites. In the first Cr+2.86+ site, Cr+2.86+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are three shorter (2.38 Å) and one longer (2.45 Å) Cr–S bond lengths. In the second Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS4 tetrahedra, corners with four CdS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.50 Å. In the third Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one CrS4 tetrahedra, corners with five CdS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.46 Å. In the fourth Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS4 tetrahedra, corners with four CdS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.41–2.47 Å. In the fifth Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one CrS4 tetrahedra, corners with five CdS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.41–2.49 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Cd–S bond distances ranging from 2.51–2.55 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Cd–S bond distances ranging from 2.51–2.55 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are three shorter (2.53 Å) and one longer (2.57 Å) Cd–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent CrS4 tetrahedra, corners with four CdS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.65 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one CrS4 tetrahedra, corners with five CdS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.60–2.66 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with two SCr3Cd tetrahedra, corners with eight SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two SCr2CdIn trigonal pyramids. In the second S2- site, S2- is bonded to two Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with two SCr3Cd tetrahedra, corners with five SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two SCr2CdIn trigonal pyramids. In the third S2- site, S2- is bonded to two equivalent Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share a cornercorner with one SCr3Cd tetrahedra, corners with seven SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two equivalent SCr2CdIn trigonal pyramids. In the fourth S2- site, S2- is bonded to two equivalent Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with six SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two equivalent SCr2CdIn trigonal pyramids. In the fifth S2- site, S2- is bonded to three Cr+2.86+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share a cornercorner with one SCr3Cd tetrahedra, corners with seven SCr2CdIn trigonal pyramids, and edges with three SCr2CdIn trigonal pyramids. In the sixth S2- site, S2- is bonded to three Cr+2.86+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share corners with two equivalent SCr3Cd tetrahedra, corners with eight SCr2CdIn trigonal pyramids, and edges with three SCr2CdIn trigonal pyramids. In the seventh S2- site, S2- is bonded to two Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with nine SCr2CdIn trigonal pyramids, and edges with two SCr4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.86+ and one In3+ atom. In the ninth S2- site, S2- is bonded to two equivalent Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with nine SCr2CdIn trigonal pyramids, and an edgeedge with one SCr3Cd tetrahedra. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.86+ and one In3+ atom. In the eleventh S2- site, S2- is bonded to three Cr+2.86+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share corners with three SCr3Cd tetrahedra, corners with nine SCr2CdIn trigonal pyramids, and an edgeedge with one SCr2CdIn trigonal pyramid. In the twelfth S2- site, S2- is bonded to four Cr+2.86+ atoms to form distorted SCr4 trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with six SCr2CdIn trigonal pyramids, and edges with two equivalent SCr2CdIn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn5(BO5)2 by Materials Project

MnZn5(BO5)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four ZnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–62°. There are a spread of Mn–O bond distances ranging from 2.00–2.12 Å. There are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with three ZnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Zn–O bond distances ranging from 1.92–2.28 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Zn–O bond distances ranging from 2.04–2.21 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two ZnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Zn–O bond distances ranging from 1.99–2.24 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent ZnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with seven ZnO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Zn–O bond distances ranging from 2.03–2.30 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–65°. There are a spread of Zn–O bond distances ranging from 2.02–2.19 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Zn2+ atoms to form OZn5 square pyramids that share corners with two equivalent OMn2Zn3 square pyramids, corners with three OZn4 tetrahedra, edges with three OZn5 square pyramids, and an edgeedge with one OZn4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mn4+ and three Zn2+ atoms to form distorted OMn2Zn3 square pyramids that share corners with two equivalent OZn5 square pyramids, corners with three OZn4 tetrahedra, edges with three OZn5 square pyramids, and an edgeedge with one OMn2Zn2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with three OZn5 square pyramids, corners with three OZn4 tetrahedra, and an edgeedge with one OZn5 square pyramid. In the sixth O2- site, O2- is bonded to two equivalent Mn4+ and two Zn2+ atoms to form OMn2Zn2 tetrahedra that share corners with three OZn5 square pyramids, corners with three OZn4 tetrahedra, and an edgeedge with one OMn2Zn3 square pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn4+, two equivalent Zn2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Zn2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn4+, two equivalent Zn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5NaNi5(P2O7)4 by Materials Project

K5NaNi5(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.15 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.49 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.38 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.03 Å. In the fifth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two NiO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one NiO5 square pyramid. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of K–O bond distances ranging from 2.74–2.90 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.40 Å. There are five inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.10 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one KO6 octahedra, corners with six PO4 tetrahedra, and edges with two NiO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ni–O bond distances ranging from 2.02–2.22 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one KO6 octahedra, corners with six PO4 tetrahedra, and edges with two NiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO5 square pyramid. There are a spread of Ni–O bond distances ranging from 1.97–2.40 Å. In the fifth Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 square pyramids that share corners with three PO4 tetrahedra, an edgeedge with one KO6 octahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.23 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with four NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of P–O bond distances ranging from 1.52–1.70 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with four NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with three NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NiO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with three NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one NiO6 octahedra, a cornercorner with one NiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one NiO6 octahedra, a cornercorner with one NiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–73°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra, a cornercorner with one NiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Na1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Na1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Ni2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ni2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Ni2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ni2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Ni2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Na1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ni2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ni2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ni2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ni2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Ni2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Co3(SiO4)4 by Materials Project

Ca5Co3(SiO4)4 is Ilmenite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Ca–O bond distances ranging from 2.31–2.36 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with four CoO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CoO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are a spread of Ca–O bond distances ranging from 2.32–2.49 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 2.16–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four CaO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Co–O bond distances ranging from 2.11–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Co–O bond distances ranging from 2.12–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with five CaO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CoO6 octahedra, corners with four CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Co2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Co2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Co2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Co2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+, one Co2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CoO2)2 by Materials Project

Li(CoO2)2 is Spinel structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are sixteen inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the fifth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the sixth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. In the seventh Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.07 Å. In the eighth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the ninth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.05 Å. In the tenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. In the eleventh Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the twelfth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the thirteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.06 Å. In the fourteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the fifteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.04 Å. In the sixteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.06 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.26 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.86–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.30 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.26 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.30 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.86–2.17 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.21 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.00 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.00 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.03 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.01 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.03 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eight

36 MATERIALS SCIENCE↗
DOE OSTI2011

Effect of Weight and Roadway Grade on the Fuel Economy of Class-8 Frieght Trucks

In 2006-08, the Oak Ridge National Laboratory, in collaboration with several industry partners, collected real-world performance and situational data for long-haul operations of Class-8 trucks from a fleet engaged in normal freight operations. Such data and information are useful to support Class-8 modeling of combination truck performance, technology evaluation efforts for energy efficiency, and to provide a means of accounting for real-world driving performance within combination truck research and analyses. The present study used the real-world information collected in that project to analyze the effects that vehicle speed and vehicle weight have on the fuel efficiency of Class-8 trucks. The analysis focused on two type of terrains, flat (roadway grades ranging from -1% to 1%) and mild uphill terrains (roadway grades ranging from 1% to 3%), which together covered more than 70% of the miles logged in the 2006-08 project (note: almost 2/3 of the distance traveled on mild uphill terrains was on terrains with 1% to 2% grades). In the flat-terrain case, the results of the study showed that for light and medium loads, fuel efficiency decreases considerably as speed increases. For medium-heavy and heavy loads (total vehicle weight larger than 65,000 lb), fuel efficiency tends to increase as the vehicle speed increases from 55 mph up to about 58-60 mph. For speeds higher than 60 mph, fuel efficiency decreases at an almost constant rate with increasing speed. At any given speed, fuel efficiency decreases and vehicle weight increases, although the relationship between fuel efficiency and vehicle weight is not linear, especially for vehicle weights above 65,000 lb. The analysis of the information collected while the vehicles were traveling on mild upslope terrains showed that the fuel efficiency of Class-8 trucks decreases abruptly with vehicle weight ranging from light loads up to medium-heavy loads. After that, increases in the vehicle weight only decrease fuel efficiency slightly. Fuel efficiency also decreases significantly with speed, but only for light and medium loads. For medium-heavy and heavy, FE is almost constant for speeds ranging from 57 to about 66 mph. For speeds higher than 66 mph, the FE decreases with speed, but at a lower rate than for light and medium loads. Statistical analyses that compared the fuel efficiencies obtained when the vehicles were traveling at 59 mph vs. those achieved when they were traveling at 65 mph or 70 mph indicated that the former were, on average, higher than the latter. This result was statistically significant at the 99.9% confidence level (note: the Type II error i.e., the probability of failing to reject the null hypothesis when the alternative hypothesis is true was 18% and 6%, respectively).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2012

Assessment of Energy Efficiency Improvement and CO2 Emission Reduction Potentials in India's Iron and Steel Industry

India’s 2010 annual crude steel production was 68 Mt which accounted for nearly five percent of the world’s annual steel production in the same year. In 2007, roughly 1600 PJ were consumed by India’s iron and steel industry to produce 53 Mt of steel. We identified and analyzed 25 energy efficiency technologies and measures applicable to the processes in the Indian iron and steel industry. The Conservation Supply Curve (CSC) used in this study is an analytical tool that captures both the engineering and the economic perspectives of energy conservation. Using a bottom-up electricity CSC model and compared to an electricity price forecast the cumulative plant-level cost-effective electricity savings potential for the Indian iron and steel industry for 2010-2030 is estimated to be 66 TWh, and the cumulative plant-level technical electricity saving potential is only slightly greater than 66 TWh for the same period. The primary energy related CO2 emissions reduction associated with cost-effective electricity savings is 65 Mt CO2. Compared to a fuel price forecast, an estimated cumulative cost-effective fuel savings potential of 768 PJ with associated CO2 emission reduction of 67 Mt CO2 during 2010-2030 is possible. In addition, a sensitivity analysis with respect to the discount rate used is conducted to assess the effect of changes in this parameter on the results. The result of this study gives a comprehensive and easy to understand perspective to the Indian iron and steel industry and policy makers about the energy efficiency potential and its associated cost.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2018

Historical and Current Trends in Wind Energy Operations Costs and Project Availability: July 2012 - July 2013

This subcontract report details work completed by Garrad Hassan America, Inc. (GL GH) and provides charts, figures and qualitative opinions on trends in wind energy operations costs and reliability in the United States. This work was used to support the development an NREL historical turbine operating cost and reliability baseline. The results presented have been developed from a database maintained by GL GH containing the operating costs for 66 wind projects in North America with over 5,000 wind turbines and approximately 7,000 MW of capacity. maintained by GL GH containing the operating costs for 66 wind projects in North America with over 5,000 wind turbines and approximately 7,000 MW of capacity.

17 WIND ENERGY↗
DOE OSTI2025

Hydronic Shell: An Affordable Solution for Multifamily Deep Energy Retrofit

Approximately 42% of multi-family buildings in the United States have do not have insulation as required by the building codes. Envelope retrofits of these buildings are needed to improve their thermal performance, provide thermal resilience, and enable a pathway to electrification of space heating systems. Hydronic shell (HS) is a retrofit technique where a stud wall layer is added to a masonry wall along with a convective coil and a fan coil unit fitted in the façade cavity which can provide both heating and cooling to the space. The HS system serves a dual purpose of 1) retrofitting the building envelope and 2) retrofitting the HVAC system and enabling electrification of space heating. The electrification of space heating is possible from the installation of a combination of hydronic system/fan coil unit system which uses a central heat pump as a source of heating water in the cavity between the existing wall and retrofit insulation layer. This study evaluates the performance of the HS system at varying outdoor conditions mimicked by a climate chamber and hot water supply temperature from a water bath. During the ramp-up period, the indoor chamber temperature could be increased from 66 ºF to 69.5 ºF within an hour using heating water at 120 ºF when the outdoor chamber temperature was at 0 ºF. When the indoor chamber temperature was maintained within a deadband, variation in cavity air temperature was mostly influenced by the duration when water was flowing through the cavity convector. It was seen from the testing that the hydronic system alone without use of fan in the system is able to maintain the space temperature at coldest outdoor condition used in the experiment (0 ºF) even at lowest hot water supply temperature chosen (90 ºF). During the ramp-down period, the fastest decline in temperature took 6.4 hours from temperature to drop from 69.6 ºF to 66 ºF which shows tremendous potential of thermal resilience and peak load shifting.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Recycled Glass Polypropylene Composites from Transportation Manufacturing Waste

In recent years there has been growing interest in developing recycling technologies for composites manufacturing scrap, process waste and end-of-life parts. The focus of this work was to establish processing routes and mechanical property bounds for glass-polypropylene (PP-GF) scrap from the production of parts for truck trailers, automobiles, and rail cars. This study considered PP-GF scrap and demonstrated extrusion-compression molding (ECM) as a viable route for the closed-loop manufacture of composite parts. The results were promising in terms of the strength and modulus retention of the PP-GF recyclate. The tensile strength and modulus was the highest for 50% and 66% recycled content, compared with 100% and 83% recycle content. The flexural strength and modulus of the 100% and 83% recycled compositions was higher than the 66% and 50% recycled content, respectively. The impact energy absorption of the PP-GF recyclate at at all fiber loadings was superior in absorbing energy compared with the incumbent (benchmark) plywood. This work is useful to designers seeking to incorporate recycled materials in their products.

Vaidya, Uday↗
DOE OSTI2016

Spectroscopic characterization of HD 95086 b with the Gemini Planet Imager

Here, we present new H (1.5–1.8 μm) photometric and K 1 (1.9–2.2 μm) spectroscopic observations of the young exoplanet HD 95086 b obtained with the Gemini Planet Imager. The H-band magnitude has been significantly improved relative to previous measurements, whereas the low-resolution K 1 ($\lambda /\delta \lambda \approx 66$) spectrum is featureless within the measurement uncertainties and presents a monotonically increasing pseudo-continuum consistent with a cloudy atmosphere. By combining these new measurements with literature $L^{\prime} $ photometry, we compare the spectral energy distribution (SED) of the planet to other young planetary-mass companions, field brown dwarfs, and to the predictions of grids of model atmospheres. HD 95086 b is over a magnitude redder in ${K}_{1}-L^{\prime} $ color than 2MASS J12073346–3932539 b and HR 8799 c and d, despite having a similar $L^{\prime} $ magnitude. Considering only the near-infrared measurements, HD 95086 b is most analogous to the brown dwarfs 2MASS J2244316+204343 and 2MASS J21481633+4003594, both of which are thought to have dusty atmospheres. Morphologically, the SED of HD 95086 b is best fit by low temperature (${T}_{{\rm{eff}}}$ = 800–1300 K), low surface gravity spectra from models which simulate high photospheric dust content. This range of effective temperatures is consistent with field L/T transition objects, but the spectral type of HD 95086 b is poorly constrained between early L and late T due to its unusual position the color–magnitude diagram, demonstrating the difficulty in spectral typing young, low surface gravity substellar objects. As one of the reddest such objects, HD 95086 b represents an important empirical benchmark against which our current understanding of the atmospheric properties of young extrasolar planets can be tested.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

SUPERMASSIVE BLACK HOLES AND THEIR HOST SPHEROIDS. I. DISASSEMBLING GALAXIES

Several recent studies have performed galaxy decompositions to investigate correlations between the black hole mass and various properties of the host spheroid, but they have not converged on the same conclusions. This is because their models for the same galaxy were often significantly different and not consistent with each other in terms of fitted components. Using 3.6 μm Spitzer imagery, which is a superb tracer of the stellar mass (superior to the K band), we have performed state-of-the-art multicomponent decompositions for 66 galaxies with directly measured black hole masses. Our sample is the largest to date and, unlike previous studies, contains a large number (17) of spiral galaxies with low black hole masses. We paid careful attention to the image mosaicking, sky subtraction, and masking of contaminating sources. After a scrupulous inspection of the galaxy photometry (through isophotal analysis and unsharp masking) and—for the first time—2D kinematics, we were able to account for spheroids; large-scale, intermediate-scale, and nuclear disks; bars; rings; spiral arms; halos; extended or unresolved nuclear sources; and partially depleted cores. For each individual galaxy, we compared our best-fit model with previous studies, explained the discrepancies, and identified the optimal decomposition. Moreover, we have independently performed one-dimensional (1D) and two-dimensional (2D) decompositions and concluded that, at least when modeling large, nearby galaxies, 1D techniques have more advantages than 2D techniques. Finally, we developed a prescription to estimate the uncertainties on the 1D best-fit parameters for the 66 spheroids that takes into account systematic errors, unlike popular 2D codes that only consider statistical errors.

79 ASTRONOMY AND ASTROPHYSICS↗