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DOE OSTI2020

Materials Data on Na2MnPCO7 by Materials Project

Na2MnCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.30–2.64 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 2.23–2.96 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 2.31–2.75 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 2.30–2.99 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 2.30–2.83 Å. In the sixth 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 2.29–2.84 Å. In the seventh 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 2.29–2.74 Å. In the eighth 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 2.45–2.61 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.34 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the third Mn3+ site, Mn3+ 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 1.94–2.24 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.34 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. In the fourth 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 1.23–1.34 Å. There are four 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 and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–51°. 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 four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third 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 40–51°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded to three Na1+, one Mn3+, and one C4+ atom to form distorted edge-sharing ONa3MnC trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded to two Na1+, one Mn3+, and one C4+ atom to form distorted corner-sharing ONa2MnC trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two Na1+, one Mn3+, and one C4+ atom to form distorted corner-sharing ONa2MnC trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to three Na1+ and one C4+ atom to form distorted ONa3C trigonal pyramids that share corners with two ONa2MnC trigonal pyramids and an edgeedge with one ONa3MnC trigonal bipyramid. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MnPCO7 by Materials Project

Na2MnCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.30–2.96 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 2.27–2.83 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 2.30–2.86 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 2.28–3.00 Å. In the fifth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.29–2.75 Å. In the sixth 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 2.26–2.77 Å. In the seventh 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 2.31–2.97 Å. In the eighth 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 2.39–2.64 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ 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 1.92–2.31 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.19 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.99–2.18 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 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 1.24–1.34 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the fourth 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. There are four 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 and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–51°. 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 38–52°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-eight 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 3-coordinate geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4ZrC8O19 by Materials Project

Na4ZrC8O19 crystallizes in the orthorhombic C222_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 2.27–2.75 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 2.45–2.92 Å. In the third 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 2.28–2.68 Å. Zr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.26 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Zr2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zr2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent O2- atoms. Both O–O bond lengths are 1.32 Å. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNi3 by Materials Project

NdNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.89–3.16 Å. In the second Nd site, Nd is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.89 Å) and twelve longer (3.21 Å) Nd–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Nd and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiNd5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.56 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Nd and six equivalent Ni atoms to form NiNd6Ni6 cuboctahedra that share corners with twelve equivalent NiNd5Ni7 cuboctahedra, edges with six equivalent NiNd6Ni6 cuboctahedra, and faces with eighteen equivalent NiNd5Ni7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on KMo6S7 by Materials Project

KMo6S7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.03–3.43 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.39–3.44 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.03–3.41 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.62 Å. There are twenty-four inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.60 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.66 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.68 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.57 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.66 Å. In the seventh Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.64 Å. In the eighth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the ninth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. In the tenth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.67 Å. In the eleventh Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.66 Å. In the twelfth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.58 Å. In the thirteenth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. In the fourteenth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.66 Å. In the fifteenth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.67 Å. In the sixteenth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.58 Å. In the seventeenth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.43–2.57 Å. In the eighteenth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.65 Å. In the nineteenth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.65 Å. In the twentieth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the twenty-first Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.58 Å. In the twenty-second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.66 Å. In the twenty-third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.67 Å. In the twenty-fourth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on LuCo3 by Materials Project

LuCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Lu–Co bond distances ranging from 2.83–3.04 Å. In the second Lu site, Lu is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.84 Å) and twelve longer (3.16 Å) Lu–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Lu and seven Co atoms to form a mixture of distorted edge, corner, and face-sharing CoLu5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.50 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Co atoms. In the third Co site, Co is bonded to six equivalent Lu and six equivalent Co atoms to form CoLu6Co6 cuboctahedra that share corners with twelve equivalent CoLu5Co7 cuboctahedra, edges with six equivalent CoLu6Co6 cuboctahedra, and faces with eighteen equivalent CoLu5Co7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3In(IO3)6 by Materials Project

K3In(O3I)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.18 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.14 Å. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.24 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.90 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one In3+, and one I5+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one I5+ atom. The O–I bond length is 1.87 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaEuF4 by Materials Project

NaEuF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.45–2.65 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.49 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.61 Å. There are three inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Eu–F bond distances ranging from 2.37–2.48 Å. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Eu–F bond distances ranging from 2.37–2.51 Å. In the third Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Eu–F bond distances ranging from 2.40–2.45 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to one Na1+ and three Eu3+ atoms to form a mixture of distorted corner and edge-sharing FNaEu3 tetrahedra. In the second F1- site, F1- is bonded to two Na1+ and two Eu3+ atoms to form a mixture of corner and edge-sharing FNa2Eu2 tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Eu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Eu2 tetrahedra. In the fourth F1- site, F1- is bonded to one Na1+ and three Eu3+ atoms to form distorted FNaEu3 tetrahedra that share corners with seventeen FNaEu3 tetrahedra and edges with six FNa2Eu2 tetrahedra. In the fifth F1- site, F1- is bonded to one Na1+ and three Eu3+ atoms to form distorted FNaEu3 tetrahedra that share corners with seventeen FNaEu3 tetrahedra and edges with six FNa2Eu2 tetrahedra. In the sixth F1- site, F1- is bonded to two Na1+ and two Eu3+ atoms to form distorted FNa2Eu2 tetrahedra that share corners with seventeen FNa2Eu2 tetrahedra and edges with six FNaEu3 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two Eu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Eu2 tetrahedra. In the eighth F1- site, F1- is bonded to two Na1+ and two Eu3+ atoms to form distorted FNa2Eu2 tetrahedra that share corners with seventeen FNaEu3 tetrahedra and edges with six FNa2Eu2 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two Eu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Eu2 tetrahedra. In the tenth F1- site, F1- is bonded to two Na1+ and two Eu3+ atoms to form distorted FNa2Eu2 tetrahedra that share corners with seventeen FNaEu3 tetrahedra and edges with six FNa2Eu2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Na1+ and two Eu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Eu2 tetrahedra. In the twelfth F1- site, F1- is bonded to two Na1+ and two Eu3+ atoms to form distorted FNa2Eu2 tetrahedra that share corners with seventeen FNa2Eu2 tetrahedra and edges with six FNaEu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMnFe(PO4)2 by Materials Project

NaMnFe(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.57 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.81 Å. In the third Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.71 Å. In the fourth 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 2.58–2.82 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with two PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.66–2.03 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–2.50 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share a cornercorner with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.84–2.01 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.72–2.03 Å. In the second Fe3+ site, Fe3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–1.93 Å. In the third Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.32 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.69 Å. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.73 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one MnO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.49–1.68 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Mn2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mn2+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mn2+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Na1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on UCo3 by Materials Project

UCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of U–Co bond distances ranging from 2.78–3.01 Å. In the second U site, U is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.77 Å) and twelve longer (3.14 Å) U–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five U and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoU5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.46 Å. In the second Co site, Co is bonded to three equivalent U and nine Co atoms to form distorted CoU3Co9 cuboctahedra that share corners with eighteen CoU5Co7 cuboctahedra, edges with six equivalent CoU3Co9 cuboctahedra, and faces with twenty-two CoU5Co7 cuboctahedra. All Co–Co bond lengths are 2.77 Å. In the third Co site, Co is bonded to six equivalent U and six equivalent Co atoms to form CoU6Co6 cuboctahedra that share corners with eighteen CoU5Co7 cuboctahedra, edges with six equivalent CoU6Co6 cuboctahedra, and faces with twenty CoU5Co7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on GdIr3 by Materials Project

GdIr3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Gd–Ir bond distances ranging from 3.07–3.34 Å. In the second Gd site, Gd is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are a spread of Gd–Ir bond distances ranging from 3.08–3.44 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded to five Gd and seven Ir atoms to form a mixture of distorted edge, corner, and face-sharing IrGd5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.63–2.71 Å. In the second Ir site, Ir is bonded to five Gd and seven Ir atoms to form a mixture of distorted edge, corner, and face-sharing IrGd5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.63–2.72 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Gd and six Ir atoms. In the fourth Ir site, Ir is bonded to six equivalent Gd and six Ir atoms to form IrGd6Ir6 cuboctahedra that share corners with twelve IrGd5Ir7 cuboctahedra, edges with six equivalent IrGd6Ir6 cuboctahedra, and faces with eighteen IrGd5Ir7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3V2O8 by Materials Project

Ca3(VO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Ca–O bond lengths. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ca2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.12 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.02 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.11 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.98 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.13 Å. In the sixth Mg site, Mg is bonded in a distorted square pyramidal geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.80 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.16 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.11 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.25 Å. In the tenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.88 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.43 Å. In the second Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.48 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.51 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.36 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.43 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a distorted pentagonal bipyramidal geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.41 Å. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighteenth Si site, Si is bonded in a 6-coordinate geometry to five Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmNi3 by Materials Project

SmNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.88–3.14 Å. In the second Sm site, Sm is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.89 Å) and twelve longer (3.21 Å) Sm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Sm and seven Ni atoms to form a mixture of distorted face, edge, and corner-sharing NiSm5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.55 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Sm and six equivalent Ni atoms to form NiSm6Ni6 cuboctahedra that share corners with twelve equivalent NiSm5Ni7 cuboctahedra, edges with six equivalent NiSm6Ni6 cuboctahedra, and faces with eighteen equivalent NiSm5Ni7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Ti4C16O45 by Materials Project

K8Ti4C16O45 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.41 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.74–3.39 Å. In the third K site, K is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.63–3.25 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.01 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.73–2.87 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.81–3.16 Å. In the seventh K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.79–3.22 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.76–2.92 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. In the second Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Ti–O bond distances ranging from 1.81–2.19 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Ti–O bond distances ranging from 1.80–2.21 Å. In the fourth Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Ti–O bond distances ranging from 1.81–2.21 Å. There are sixteen inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the eleventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the twelfth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the thirteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the fifteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the sixteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are forty-five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a water-like geometry to two K atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one K, one Ti, and one C atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one K, one Ti, and one C atom. In the twenty-ninth O site, O is bonded in an L-shaped geometry to two K atoms. In the thirtieth O site, O is bonded in a bent 120 degrees geometry to two K atoms. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirty-third O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the thirty-fifth O site, O is bonded in a distorted L-shaped geometry to two K atoms. In the thirty-sixth O site, O is bonded in a water-like geometry to two K atoms. In the thirty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ti and one C atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one K, one Ti, and one C atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to two K and one C atom. In the forty-first O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one C atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one C atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to one K and one O atom. In the forty-fourth O site, O is bonded in a single-bond geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the forty-fifth O site, O is bonded in a single-bond geometry to one K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on ThCo3 by Materials Project

ThCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to twelve Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.30 Å. In the second Th site, Th is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.87 Å) and twelve longer (3.21 Å) Th–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Th and seven Co atoms to form a mixture of distorted face, edge, and corner-sharing CoTh5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.63 Å. In the second Co site, Co is bonded to three equivalent Th and nine Co atoms to form distorted CoTh3Co9 cuboctahedra that share corners with eighteen CoTh5Co7 cuboctahedra, edges with six equivalent CoTh3Co9 cuboctahedra, and faces with twenty-two CoTh5Co7 cuboctahedra. All Co–Co bond lengths are 2.87 Å. In the third Co site, Co is bonded to six equivalent Th and six equivalent Co atoms to form CoTh6Co6 cuboctahedra that share corners with eighteen CoTh5Co7 cuboctahedra, edges with six equivalent CoTh6Co6 cuboctahedra, and faces with twenty CoTh5Co7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on TmNi3 by Materials Project

TmNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Tm–Ni bond distances ranging from 2.83–3.05 Å. In the second Tm site, Tm is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.85 Å) and twelve longer (3.17 Å) Tm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Tm and seven Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiTm5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Tm and six equivalent Ni atoms to form NiTm6Ni6 cuboctahedra that share corners with twelve equivalent NiTm5Ni7 cuboctahedra, edges with six equivalent NiTm6Ni6 cuboctahedra, and faces with eighteen equivalent NiTm5Ni7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Ca3SnS5 by Materials Project

Ca3SnS5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.71–3.36 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.79–3.26 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–2.98 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.36 Å) and three longer (2.39 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.41 Å) and one longer (2.49 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.32 Å) and three longer (2.40 Å) Sn–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.65 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to six Ca2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Ca2+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Sn4+, and one S2- atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ca2+ atoms. In the sixth S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share corners with three equivalent SCa3Sn tetrahedra, corners with six equivalent SCa3Sn trigonal pyramids, and edges with three equivalent SCa4Sn trigonal bipyramids. In the seventh S2- site, S2- is bonded to four Ca2+ and one Sn4+ atom to form distorted SCa4Sn trigonal bipyramids that share corners with two equivalent SCa3Sn tetrahedra, corners with two equivalent SCa4Sn trigonal bipyramids, corners with two equivalent SCa3Sn trigonal pyramids, edges with two equivalent SCa4Sn trigonal bipyramids, and edges with three SCa3Sn trigonal pyramids. In the eighth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with four equivalent SCa3Sn tetrahedra, corners with two equivalent SCa4Sn trigonal bipyramids, and corners with two SCa3Sn trigonal pyramids. In the ninth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share a cornercorner with one SCa3Sn tetrahedra, corners with two equivalent SCa4Sn trigonal bipyramids, corners with six SCa3Sn trigonal pyramids, and edges with two equivalent SCa4Sn trigonal bipyramids.

36 MATERIALS SCIENCE↗