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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrLaCl5 by Materials Project

SrLaCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.96–3.30 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.95–3.54 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Cl1- atoms to form corner-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.71–2.98 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted corner-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.80–3.02 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Sr2+ and two La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sr2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ta2S11 by Materials Project

K4Ta2S11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.08–3.69 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.29–3.71 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.29–3.59 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.29–3.68 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.82 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.83 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a 2-coordinate geometry to three K1+ and two Ta5+ atoms. In the second S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two K1+, two Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the third S+1.27- site, S+1.27- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ta5+ atom. In the fourth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two K1+, two Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the sixth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.27- atom. In the seventh S+1.27- site, S+1.27- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ta5+ atom. In the eighth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four K1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the ninth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom. In the tenth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom. In the eleventh S+1.27- site, S+1.27- is bonded in a 2-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Cr11S18 by Materials Project

K3Cr11S18 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.49 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.50 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.39–3.72 Å. There are eleven inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–S bond distances ranging from 2.39–2.47 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–S bond distances ranging from 2.39–2.47 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.56 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.36–2.54 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.34–2.56 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.37–2.54 Å. In the ninth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.36–2.51 Å. In the tenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.51 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.41 Å) and two longer (2.46 Å) Cr–S bond lengths. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the third S2- site, S2- is bonded to three K1+ and three Cr3+ atoms to form distorted SK3Cr3 octahedra that share corners with two equivalent SCr5 trigonal bipyramids, edges with four SK3Cr3 octahedra, and an edgeedge with one SCr5 trigonal bipyramid. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Cr3+ atoms. In the fifth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four Cr3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the ninth S2- site, S2- is bonded to three K1+ and three Cr3+ atoms to form distorted SK3Cr3 octahedra that share corners with two equivalent SCr5 trigonal bipyramids, edges with four SK3Cr3 octahedra, and an edgeedge with one SCr5 trigonal bipyramid. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four Cr3+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the fifteenth S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 trigonal bipyramids that share corners with two equivalent SK3Cr3 octahedra, a cornercorner with one SCr5 trigonal bipyramid, an edgeedge with one SK3Cr3 octahedra, and edges with two equivalent SCr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Cr3+ atoms. In the seventeenth S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 trigonal bipyramids that share corners with two equivalent SK3Cr3 octahedra, a cornercorner with one SCr5 trigonal bipyramid, an edgeedge with one SK3Cr3 octahedra, and edges with two equivalent SCr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the eighteenth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2FePCO7 by Materials Project

Na2FeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.81 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. 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. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Fe8Ni3(SbO11)2 by Materials Project

Ba2Fe8Ni3(SbO11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent NiO4 tetrahedra, edges with three FeO6 octahedra, edges with three equivalent NiO4 tetrahedra, faces with three equivalent BaO12 cuboctahedra, and faces with four equivalent SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.12 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, a cornercorner with one NiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, a cornercorner with one NiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is three shorter (1.92 Å) and one longer (1.98 Å) Fe–O bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three FeO6 octahedra, corners with three equivalent SbO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Ni–O bond distances ranging from 1.93–2.00 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.06 Å) and four longer (2.07 Å) Ni–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent NiO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (1.99 Å) and three longer (2.09 Å) Sb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Ni2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Ni2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Fe3+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Fe3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Fe3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3BH2O5F by Materials Project

Mg3BH2O5F crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO5F octahedra and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to three O2- and three F1- atoms to form MgO3F3 octahedra that share corners with four MgO5F octahedra and edges with four MgO3F3 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are one shorter (2.09 Å) and two longer (2.14 Å) Mg–O bond lengths. There are one shorter (1.99 Å) and two longer (2.06 Å) Mg–F bond lengths. In the third Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form MgO5F octahedra that share corners with four MgO6 octahedra and edges with four MgO5F octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. The Mg–F bond length is 2.04 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra and edges with four MgO5F octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Mg–O bond distances ranging from 2.03–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra and edges with four MgO3F3 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four MgO3F3 octahedra and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. Both Mg–F bond lengths are 2.06 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 is two shorter (1.40 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca4TiSi4(O8F)2 by Materials Project

Na3Ca4TiSi4(O8F)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O and two F atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO4F2 octahedra, edges with two equivalent TiO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Na–F bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Na–O bond distances ranging from 2.38–2.95 Å. There are one shorter (2.31 Å) and one longer (2.34 Å) Na–F bond lengths. In the third Na site, Na is bonded to four O and two F atoms to form distorted NaO4F2 octahedra that share corners with two SiO4 tetrahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with two equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. There are one shorter (2.31 Å) and one longer (2.34 Å) Na–F bond lengths. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.75 Å. The Ca–F bond length is 2.29 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.42–2.52 Å. The Ca–F bond length is 2.27 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with two equivalent NaO4F2 octahedra. There are a spread of Ti–O bond distances ranging from 1.74–2.19 Å. There are four 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 NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–73°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 21°. 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 NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 17–79°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ca, and one Ti atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the tenth O site, O is bonded to two Na, one Ca, and one Ti atom to form distorted ONa2CaTi tetrahedra that share corners with three OCa3Si tetrahedra and corners with two equivalent FNa3Ca trigonal pyramids. In the eleventh O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with seven ONa2CaTi tetrahedra and corners with two equivalent FNa3Ca trigonal pyramids. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the fourteenth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with eight ONa2CaTi tetrahedra and a cornercorner with one FNa3Ca trigonal pyramid. There are two inequivalent F sites. In the first F site, F is bonded in a rectangular see-saw-like geometry to three Na and one Ca atom. In the second F site, F is bonded to three Na and one Ca atom to form distorted FNa3Ca trigonal pyramids that share corners with five ONa2CaTi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Zr4Si5PO24 by Materials Project

Na7Zr4Si5PO24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.66 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–3.04 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.00 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.76 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–3.11 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.09 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.08 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.16 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.17 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. All P–O bond lengths are 1.55 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Na1+, one Zr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TiPCO7 by Materials Project

Na2TiCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.72 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.13 Å. 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. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ti3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Ti3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ti3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2GePCO7 by Materials Project

Na2GeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.55 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 2.03–2.37 Å. C3+ 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. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ge4+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Ge4+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ge4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ge4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ge4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PrPCO7 by Materials Project

K2PrCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.09 Å. Pr3+ is bonded to six O2- atoms to form distorted PrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.38–2.48 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Pr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent K1+, one Pr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Pr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Pr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MnPCO7 by Materials Project

Na2MnCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.69 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.24 Å. 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. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mn3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn8(BO3)8 by Materials Project

Li7Mn8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are two shorter (1.97 Å) and two longer (2.03 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. There are eight inequivalent Mn+2.12+ sites. In the first Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.25 Å. In the second Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.27 Å. In the third Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.12 Å. In the fourth Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.34 Å. In the fifth Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.36 Å. In the sixth Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.22 Å. In the seventh Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.30 Å. In the eighth Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.29 Å. There are eight 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 are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the third 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 fourth 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 1.38–1.40 Å. In the fifth 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 1.35–1.44 Å. In the sixth 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 seventh 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 1.35–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.12+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.12+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.12+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+2.12+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.12+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.12+, and one B3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn+2.12+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.12+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Mn+2.12+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.12+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.12+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+, two Mn+2.12+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.12+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.12+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnSiO4 by Materials Project

Li1MnSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.40 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.15–2.49 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–2.15 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.86–2.10 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 corners with two equivalent MnO5 trigonal bipyramids and corners with four equivalent LiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid and corners with three equivalent MnO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuSb(PO4)2 by Materials Project

Li2CuSb(PO4)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CuO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–72°. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CuO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.15–2.32 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–76°. There are a spread of Cu–O bond distances ranging from 2.10–2.55 Å. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–72°. There are a spread of Sb–O bond distances ranging from 2.16–2.58 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 two equivalent LiO6 octahedra, corners with three equivalent SbO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three equivalent CuO6 pentagonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Pd3Se8 by Materials Project

Ta2Pd3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with two equivalent PdSe5 square pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are a spread of Ta–Se bond distances ranging from 2.57–2.65 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to five Se2- atoms to form PdSe5 square pyramids that share corners with two equivalent TaSe6 pentagonal pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are four shorter (2.50 Å) and one longer (2.70 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Pd2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Pt3Se8 by Materials Project

Ta2Pt3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with two equivalent PtSe5 square pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PtSe5 square pyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.66 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to five Se2- atoms to form PtSe5 square pyramids that share corners with two equivalent TaSe6 pentagonal pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PtSe5 square pyramids. There are four shorter (2.50 Å) and one longer (2.68 Å) Pt–Se bond lengths. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pt–Se bond lengths are 2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Pt2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Pd3Se8 by Materials Project

Nb2Pd3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Nb5+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with two equivalent PdSe5 square pyramids, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are a spread of Nb–Se bond distances ranging from 2.57–2.65 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded to five Se2- atoms to form PdSe5 square pyramids that share corners with two equivalent NbSe6 pentagonal pyramids, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are four shorter (2.50 Å) and one longer (2.65 Å) Pd–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb5+ and two Pd2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Pd2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗