Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “rectangular coordinates”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2Mg5Mn11Si12(AsO25)2 by Materials Project

Na2Mg5Mn11Si12(AsO25)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.74 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with three SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four SiO4 tetrahedra, edges with four MnO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 2.09–2.51 Å. In the second Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two MnO6 octahedra, corners with three SiO4 tetrahedra, edges with four MnO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Mn–O bond distances ranging from 1.87–2.47 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Mn–O bond distances ranging from 2.01–2.26 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent AsO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with three MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 2.16–2.28 Å. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent AsO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Mn–O bond distances ranging from 1.97–2.31 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with three SiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three MgO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 1.88–2.33 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with four MnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two MgO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with four MnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with five MnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with four MnO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are twenty-five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Mn and one As atom. In the second O site, O is bonded in a trigonal planar geometry to one Mg, one Mn, and one As atom. In the third O site, O is bonded in a distorted tetrahedral geometry to one Na, two Mn, and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one As atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg, two Mn, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Mn and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded to two Mg, one Mn, and one Si atom to form distorted OMg2MnSi trigonal pyramids that share corners with two equivalent OMg3Si tetrahedra and a cornercorner with one OMg2MnSi trigonal pyramid. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded to three Mg and one Si atom to form distorted OMg3Si tetrahedra that share corners with two equivalent OMg2MnSi trigonal pyramids and an edgeedge with one OMg3Si tetrahedra. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mg, one Mn, and one Si atom. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mn and one Si atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to three Mn and one Si atom. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to one Mg, two Mn, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Mn atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mg and one Mn atom. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Mn atom. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrPO4F by Materials Project

Li2CrPO4F 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- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent CrO4F2 octahedra, corners with two PO4 tetrahedra, an edgeedge with one LiO4F2 octahedra, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. The Li–F bond length is 1.89 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. The Li–F bond length is 2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO4F trigonal bipyramid, and faces with two equivalent CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Li–O bond distances ranging from 2.03–2.44 Å. There is one shorter (1.87 Å) and one longer (1.99 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. The Li–F bond length is 1.91 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent LiO4F2 octahedra, corners with two equivalent CrO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Cr–O bond distances ranging from 2.08–2.11 Å. There are one shorter (2.32 Å) and one longer (2.48 Å) Cr–F bond lengths. In the second Cr2+ site, Cr2+ is bonded to four O2- and two F1- atoms to form distorted CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra, corners with four PO4 tetrahedra, corners with two equivalent LiO4F trigonal bipyramids, and faces with two equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Cr–O bond distances ranging from 2.08–2.56 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Cr–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4F2 octahedra, corners with four CrO4F2 octahedra, a cornercorner with one LiO4F trigonal bipyramid, and an edgeedge with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4F2 octahedra, corners with four CrO4F2 octahedra, and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Cr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like 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. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cr2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FePO4F by Materials Project

Li2FePO4F 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- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent FeO4F2 octahedra, corners with two PO4 tetrahedra, an edgeedge with one LiO4F2 octahedra, edges with two equivalent FeO4F2 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Li–O bond distances ranging from 1.99–2.27 Å. The Li–F bond length is 1.89 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.96–2.43 Å. The Li–F bond length is 2.33 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO4F trigonal bipyramid, and faces with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Li–O bond distances ranging from 2.09–2.37 Å. There is one shorter (1.91 Å) and one longer (2.01 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.91–2.39 Å. The Li–F bond length is 1.88 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent LiO4F2 octahedra, corners with two equivalent FeO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Fe–O bond distances ranging from 2.10–2.18 Å. There are one shorter (2.13 Å) and one longer (2.22 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra, corners with four PO4 tetrahedra, corners with two equivalent LiO4F trigonal bipyramids, and faces with two equivalent LiO4F2 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 2.06–2.26 Å. There are one shorter (2.10 Å) and one longer (2.19 Å) Fe–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4F2 octahedra, corners with four FeO4F2 octahedra, a cornercorner with one LiO4F trigonal bipyramid, and an edgeedge with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4F2 octahedra, corners with four FeO4F2 octahedra, and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–54°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8C8Cl5 by Materials Project

Ce8C8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ce+3.12+ sites. In the first Ce+3.12+ site, Ce+3.12+ is bonded in a 9-coordinate geometry to six C+2.50- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.54–2.72 Å. There are two shorter (2.95 Å) and one longer (3.26 Å) Ce–Cl bond lengths. In the second Ce+3.12+ site, Ce+3.12+ is bonded to five C+2.50- and three Cl1- atoms to form a mixture of distorted face and corner-sharing CeC5Cl3 hexagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.34–2.67 Å. There are a spread of Ce–Cl bond distances ranging from 2.90–3.16 Å. In the third Ce+3.12+ site, Ce+3.12+ is bonded in a 1-coordinate geometry to five C+2.50- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.89 Å. There are a spread of Ce–Cl bond distances ranging from 3.01–3.21 Å. In the fourth Ce+3.12+ site, Ce+3.12+ is bonded in a 2-coordinate geometry to four C+2.50- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.62 Å. There are a spread of Ce–Cl bond distances ranging from 3.02–3.42 Å. There are four inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded to five Ce+3.12+ and one C+2.50- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.39 Å. In the second C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.12+ and one C+2.50- atom. In the third C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.12+ and one C+2.50- atom. The C–C bond length is 1.39 Å. In the fourth C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.12+ and one C+2.50- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.12+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.12+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ce+3.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(Mo3Se4)2 by Materials Project

Fe(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.75 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.73 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.74 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.74 Å. Fe3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.41–2.57 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Fe3+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.17+ and one Fe3+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.17+ and one Fe3+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O5F7 by Materials Project

Mn6O5F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with five MnO2F4 octahedra and edges with four MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.13 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. Both Mn–O bond lengths are 1.93 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.17 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with five MnO2F4 octahedra and edges with three MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–56°. There is one shorter (1.97 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.00–2.13 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with five MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are one shorter (1.95 Å) and one longer (2.21 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.03–2.10 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with six MnO2F4 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.31 Å. In the sixth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Mn–O bond distances ranging from 1.95–2.29 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.13 Å. In the seventh Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two F1- atoms to form distorted MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are one shorter (2.27 Å) and one longer (2.28 Å) Mn–F bond lengths. In the eighth Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with five MnO2F4 octahedra and edges with four MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. There are one shorter (2.08 Å) and one longer (2.32 Å) Mn–F bond lengths. In the ninth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form distorted MnO3F3 octahedra that share corners with six MnO3F3 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Mn–O bond distances ranging from 1.89–2.08 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.38 Å. In the tenth Mn+2.83+ site, Mn+2.83+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.39 Å. In the eleventh Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. There are a spread of Mn–F bond distances ranging from 2.00–2.24 Å. In the twelfth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.33 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn+2.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in an L-shaped geometry to two Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a water-like geometry to two Mn+2.83+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the ninth F1- site, F1- is bonded in a water-like geometry to two Mn+2.83+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the thirteenth F1- site, F1- is bonded in a water-like geometry to two Mn+2.83+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(Te4Mo3)2 by Materials Project

Ni(Mo3Te4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, corners with two equivalent NiTe4 tetrahedra, and edges with five MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.90 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, corners with two equivalent NiTe4 tetrahedra, and edges with five MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.91 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form distorted MoTe5 square pyramids that share corners with four MoTe5 square pyramids, a cornercorner with one NiTe4 tetrahedra, edges with five MoTe5 square pyramids, and a faceface with one NiTe4 tetrahedra. There are a spread of Mo–Te bond distances ranging from 2.73–2.97 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, corners with two equivalent NiTe4 tetrahedra, and edges with five MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.90 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, a cornercorner with one NiTe4 tetrahedra, edges with five MoTe5 square pyramids, and an edgeedge with one NiTe4 tetrahedra. There are a spread of Mo–Te bond distances ranging from 2.77–2.88 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, edges with five MoTe5 square pyramids, and an edgeedge with one NiTe4 tetrahedra. There are a spread of Mo–Te bond distances ranging from 2.77–2.87 Å. Ni2+ is bonded to four Te2- atoms to form NiTe4 tetrahedra that share corners with eight MoTe5 square pyramids, edges with two MoTe5 square pyramids, and a faceface with one MoTe5 square pyramid. There are a spread of Ni–Te bond distances ranging from 2.46–2.62 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Ni2+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.33+ atoms. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.33+ atoms. In the seventh Te2- site, Te2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8GePd24 by Materials Project

(CePd3)8Ge crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with twelve equivalent CePd12 cuboctahedra, faces with six equivalent CePd12 cuboctahedra, and a faceface with one GePd6 octahedra. There are nine shorter (2.99 Å) and three longer (3.01 Å) Ce–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Ce atoms. In the second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce atoms. In the third Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Ce and one Ge atom. The Pd–Ge bond length is 2.52 Å. Ge is bonded to six equivalent Pd atoms to form GePd6 octahedra that share faces with eight equivalent CePd12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In6Sn8S19 by Materials Project

In6Sn8S19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two equivalent SnS6 octahedra, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of In–S bond distances ranging from 2.64–2.74 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one SnS6 octahedra, corners with three InS6 octahedra, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. There are a spread of In–S bond distances ranging from 2.63–2.77 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.59–2.84 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.86 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with four SnS6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of In–S bond distances ranging from 2.60–2.69 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of In–S bond distances ranging from 2.61–2.71 Å. There are eight inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–2.76 Å. In the second Sn+2.50+ site, Sn+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.78–3.07 Å. In the third Sn+2.50+ site, Sn+2.50+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.73 Å) and two longer (2.74 Å) Sn–S bond lengths. In the fourth Sn+2.50+ site, Sn+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.21 Å. In the fifth Sn+2.50+ site, Sn+2.50+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent InS6 octahedra, edges with two equivalent SnS6 octahedra, and edges with four InS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Sn–S bond distances ranging from 2.53–2.68 Å. In the sixth Sn+2.50+ site, Sn+2.50+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. In the seventh Sn+2.50+ site, Sn+2.50+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.24 Å. In the eighth Sn+2.50+ site, Sn+2.50+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.78–3.25 Å. There are nineteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent In3+ and one Sn+2.50+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one In3+ and two equivalent Sn+2.50+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Sn+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Sn+2.50+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two In3+ and two equivalent Sn+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Sn+2.50+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Sn+2.50+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the eleventh S2- site, S2- is bonded to two equivalent In3+ and three Sn+2.50+ atoms to form distorted edge-sharing SIn2Sn3 trigonal bipyramids. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to three Sn+2.50+ atoms. In the thirteenth S2- site, S2- is bonded to two equivalent In3+ and two Sn+2.50+ atoms to form distorted SIn2Sn2 trigonal pyramids that share corners with two equivalent SIn6 octahedra, corners with two equivalent SIn2Sn2 trigonal pyramids, and an edgeedge with one SIn6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. In the fourteenth S2- site, S2- is bonded to two equivalent In3+ and two Sn+2.50+ atoms to form distorted SIn2Sn2 trigonal pyramids that share corners with two equivalent SIn6 octahedra, corners with two equivalent SIn2Sn2 trigonal pyramids, and an edgeedge with one SIn6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Sn+2.50+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Sn+2.50+ atoms. In the seventeenth S2- site, S2- is bonded to six In3+ atoms to form SIn6 octahedra that share corners with four SIn2Sn2 trigonal pyramids, edges with two equivalent SIn6 octahedra, and edges with two SIn2Sn2 trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Sn+2.50+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to one In3+ and four Sn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3C2Br3 by Materials Project

La3C2Br3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to four C3- and four Br1- atoms to form LaC4Br4 hexagonal bipyramids that share edges with two equivalent LaC4Br4 hexagonal bipyramids, an edgeedge with one LaC2Br4 octahedra, edges with two equivalent LaC3Br4 pentagonal bipyramids, and faces with two equivalent LaC4Br4 hexagonal bipyramids. There are two shorter (2.64 Å) and two longer (2.86 Å) La–C bond lengths. There are two shorter (3.06 Å) and two longer (3.46 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded to four C3- and four Br1- atoms to form LaC4Br4 hexagonal bipyramids that share a cornercorner with one LaC3Br4 pentagonal bipyramid, an edgeedge with one LaC2Br4 octahedra, edges with two equivalent LaC3Br4 pentagonal bipyramids, and faces with three LaC4Br4 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.60–2.85 Å. There are a spread of La–Br bond distances ranging from 3.10–3.40 Å. In the third La3+ site, La3+ is bonded to three C3- and four Br1- atoms to form distorted LaC3Br4 pentagonal bipyramids that share a cornercorner with one LaC4Br4 hexagonal bipyramid, edges with four LaC4Br4 hexagonal bipyramids, an edgeedge with one LaC2Br4 octahedra, an edgeedge with one LaC3Br4 pentagonal bipyramid, and a faceface with one LaC4Br4 hexagonal bipyramid. There are a spread of La–C bond distances ranging from 2.39–2.79 Å. There are a spread of La–Br bond distances ranging from 3.06–3.36 Å. In the fourth La3+ site, La3+ is bonded to four C3- and four Br1- atoms to form LaC4Br4 hexagonal bipyramids that share a cornercorner with one LaC2Br4 octahedra, edges with two LaC4Br4 hexagonal bipyramids, an edgeedge with one LaC2Br4 octahedra, an edgeedge with one LaC3Br4 pentagonal bipyramid, faces with two equivalent LaC4Br4 hexagonal bipyramids, and a faceface with one LaC3Br4 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of La–C bond distances ranging from 2.62–2.85 Å. There are a spread of La–Br bond distances ranging from 3.09–3.34 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four Br1- atoms. There are a spread of La–C bond distances ranging from 2.34–2.78 Å. There are a spread of La–Br bond distances ranging from 3.13–3.24 Å. In the sixth La3+ site, La3+ is bonded to two equivalent C3- and four Br1- atoms to form LaC2Br4 octahedra that share corners with two equivalent LaC4Br4 hexagonal bipyramids, edges with five LaC4Br4 hexagonal bipyramids, and edges with two equivalent LaC3Br4 pentagonal bipyramids. Both La–C bond lengths are 2.39 Å. There are two shorter (3.10 Å) and two longer (3.24 Å) La–Br bond lengths. In the seventh La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four Br1- atoms. There are one shorter (2.34 Å) and two longer (2.75 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.12–3.25 Å. There are four inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. The C–C bond length is 1.40 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. In the third C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. The C–C bond length is 1.40 Å. In the fourth C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3C2I3 by Materials Project

La3C2I3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.37–2.85 Å. There are a spread of La–I bond distances ranging from 3.29–3.43 Å. In the second La3+ site, La3+ is bonded to three C3- and four I1- atoms to form distorted LaC3I4 pentagonal bipyramids that share a cornercorner with one LaC4I4 hexagonal bipyramid, edges with four LaC4I4 hexagonal bipyramids, an edgeedge with one LaC2I4 octahedra, an edgeedge with one LaC3I4 pentagonal bipyramid, and a faceface with one LaC4I4 hexagonal bipyramid. There are a spread of La–C bond distances ranging from 2.43–2.84 Å. There are a spread of La–I bond distances ranging from 3.25–3.52 Å. In the third La3+ site, La3+ is bonded to four C3- and four I1- atoms to form distorted LaC4I4 hexagonal bipyramids that share a cornercorner with one LaC2I4 octahedra, edges with two LaC4I4 hexagonal bipyramids, an edgeedge with one LaC2I4 octahedra, an edgeedge with one LaC3I4 pentagonal bipyramid, faces with two equivalent LaC4I4 hexagonal bipyramids, and a faceface with one LaC3I4 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of La–C bond distances ranging from 2.64–2.97 Å. There are a spread of La–I bond distances ranging from 3.27–3.55 Å. In the fourth La3+ site, La3+ is bonded to two equivalent C3- and four I1- atoms to form distorted LaC2I4 octahedra that share corners with two equivalent LaC4I4 hexagonal bipyramids, edges with five LaC4I4 hexagonal bipyramids, and edges with two equivalent LaC3I4 pentagonal bipyramids. Both La–C bond lengths are 2.42 Å. There are two shorter (3.27 Å) and two longer (3.42 Å) La–I bond lengths. In the fifth La3+ site, La3+ is bonded to four C3- and four I1- atoms to form distorted LaC4I4 hexagonal bipyramids that share a cornercorner with one LaC3I4 pentagonal bipyramid, an edgeedge with one LaC2I4 octahedra, edges with two equivalent LaC3I4 pentagonal bipyramids, and faces with three LaC4I4 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.63–2.95 Å. There are a spread of La–I bond distances ranging from 3.28–3.58 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.37–2.81 Å. There are a spread of La–I bond distances ranging from 3.27–3.44 Å. In the seventh La3+ site, La3+ is bonded to four C3- and four I1- atoms to form distorted LaC4I4 hexagonal bipyramids that share edges with two equivalent LaC4I4 hexagonal bipyramids, an edgeedge with one LaC2I4 octahedra, edges with two equivalent LaC3I4 pentagonal bipyramids, and faces with two equivalent LaC4I4 hexagonal bipyramids. There are two shorter (2.65 Å) and two longer (2.92 Å) La–C bond lengths. There are two shorter (3.26 Å) and two longer (3.63 Å) La–I bond lengths. There are four inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. The C–C bond length is 1.40 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. The C–C bond length is 1.40 Å. In the third C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. In the fourth C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mn2P2(CO7)2 by Materials Project

Na3Mn2P2(CO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–3.00 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.96 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.11 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. There are two 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 1.25–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.22 Å) and two longer (1.33 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn+3.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ni2P2(CO7)2 by Materials Project

Na3Ni2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.81 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.95–2.07 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.95–2.08 Å. There are two 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 1.25–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ni+3.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni+3.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+3.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mn2P2(CO7)2 by Materials Project

Na3Mn2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.81 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.91 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.33 Å) C–O bond length. 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 1.25–1.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mn2P2(CO7)2 by Materials Project

Na3Mn2P2(CO7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.94 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.67 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.10 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.08 Å. There are two 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 1.25–1.33 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 1.24–1.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe2P2(CO7)2 by Materials Project

Li5Fe2P2(CO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five 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 1.95–2.16 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.67 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.57 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 68–82°. There are a spread of Li–O bond distances ranging from 2.07–2.58 Å. In the fifth 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 1.94–2.32 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.99–2.23 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 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 1.27–1.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a tetrahedral geometry to three Li1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Fe2P2(CO7)2 by Materials Project

Na5Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.81 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.82 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.83 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.83 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.27 Å. There are two 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 is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. 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 corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Li3V8O24 by Materials Project

Na5Li3V8O24 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.61 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.36 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.18–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.19–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.19–2.29 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one V5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom.

36 MATERIALS SCIENCE↗