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At least 649 records · Page 36
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DOE OSTI2020

Materials Data on Na4Ni7(PO4)6 by Materials Project

Na4Ni7(PO4)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.63 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.04 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.60 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Ni–O bond distances ranging from 2.02–2.20 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Ni–O bond distances ranging from 2.03–2.18 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four NiO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Ni–O bond distances ranging from 2.04–2.38 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ni–O bond distances ranging from 2.05–2.15 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 three NiO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, two equivalent Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ni2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to one Na1+, two Ni2+, and one P5+ atom to form distorted corner-sharing ONaNi2P tetrahedra. In the thirteenth O2- site, O2- is bonded to one Na1+, two Ni2+, and one P5+ atom to form distorted corner-sharing ONaNi2P trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTi18Mn3O38 by Materials Project

BaTi18Mn3O38 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent TiO6 octahedra, and faces with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are six shorter (2.85 Å) and six longer (2.90 Å) Ba–O bond lengths. There are three inequivalent Ti+3.78+ sites. In the first Ti+3.78+ site, Ti+3.78+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one MnO6 octahedra, corners with three equivalent TiO6 octahedra, corners with two equivalent MnO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the second Ti+3.78+ site, Ti+3.78+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, edges with three equivalent TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the third Ti+3.78+ site, Ti+3.78+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. All Mn–O bond lengths are 2.23 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are three shorter (2.03 Å) and one longer (2.09 Å) Mn–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti+3.78+ and one Mn2+ atom to form distorted corner-sharing OTi3Mn tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti+3.78+ atoms. In the third O2- site, O2- is bonded to three Ti+3.78+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OTi3Mn tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.78+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.78+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti+3.78+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti+3.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7S8 by Materials Project

Fe7S8 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are seven inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Fe–S bond distances ranging from 2.23–2.39 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–S bond distances ranging from 2.19–2.43 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–S bond distances ranging from 2.19–2.45 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Fe–S bond distances ranging from 2.18–2.60 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–S bond distances ranging from 2.28–2.46 Å. In the sixth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Fe–S bond distances ranging from 2.23–2.80 Å. In the seventh Fe+2.29+ site, Fe+2.29+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.20–2.86 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the fifth S2- site, S2- is bonded to five Fe+2.29+ atoms to form a mixture of distorted edge and corner-sharing SFe5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Fe+2.29+ atoms. In the seventh S2- site, S2- is bonded to five Fe+2.29+ atoms to form a mixture of distorted edge and corner-sharing SFe5 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to six Fe+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2O3 by Materials Project

Sm2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sm–O bond lengths are 2.37 Å. In the second Sm3+ site, Sm3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are four shorter (2.34 Å) and two longer (2.43 Å) Sm–O bond lengths. O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo4P3 by Materials Project

Mo4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are eight inequivalent Mo+2.25+ sites. In the first Mo+2.25+ site, Mo+2.25+ is bonded to five P3- atoms to form MoP5 square pyramids that share corners with four equivalent MoP6 octahedra, corners with four MoP5 square pyramids, corners with four MoP5 trigonal bipyramids, edges with two equivalent MoP6 octahedra, edges with three MoP5 square pyramids, an edgeedge with one MoP5 trigonal bipyramid, and a faceface with one MoP6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mo–P bond distances ranging from 2.39–2.46 Å. In the second Mo+2.25+ site, Mo+2.25+ is bonded to six P3- atoms to form MoP6 octahedra that share corners with four equivalent MoP6 octahedra, corners with two equivalent MoP5 square pyramids, corners with five MoP5 trigonal bipyramids, edges with two equivalent MoP6 octahedra, edges with two equivalent MoP5 square pyramids, edges with two equivalent MoP5 trigonal bipyramids, a faceface with one MoP6 octahedra, and a faceface with one MoP5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Mo–P bond distances ranging from 2.46–2.65 Å. In the third Mo+2.25+ site, Mo+2.25+ is bonded to five P3- atoms to form MoP5 square pyramids that share corners with two equivalent MoP6 octahedra, corners with four MoP5 square pyramids, corners with three equivalent MoP5 trigonal bipyramids, an edgeedge with one MoP6 octahedra, and edges with eight MoP5 square pyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mo–P bond distances ranging from 2.44–2.55 Å. In the fourth Mo+2.25+ site, Mo+2.25+ is bonded to six P3- atoms to form MoP6 octahedra that share corners with four equivalent MoP6 octahedra, corners with six MoP5 square pyramids, corners with three MoP5 trigonal bipyramids, edges with four equivalent MoP6 octahedra, edges with three MoP5 square pyramids, a faceface with one MoP6 octahedra, and a faceface with one MoP5 square pyramid. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Mo–P bond distances ranging from 2.42–2.67 Å. In the fifth Mo+2.25+ site, Mo+2.25+ is bonded to five P3- atoms to form distorted MoP5 square pyramids that share corners with two equivalent MoP6 octahedra, corners with four MoP5 square pyramids, corners with two equivalent MoP5 trigonal bipyramids, edges with two equivalent MoP6 octahedra, edges with five MoP5 square pyramids, and edges with three MoP5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mo–P bond distances ranging from 2.39–2.57 Å. In the sixth Mo+2.25+ site, Mo+2.25+ is bonded to five P3- atoms to form distorted MoP5 trigonal bipyramids that share corners with four MoP6 octahedra, corners with five MoP5 square pyramids, corners with four MoP5 trigonal bipyramids, edges with two equivalent MoP5 square pyramids, edges with two equivalent MoP5 trigonal bipyramids, and a faceface with one MoP6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Mo–P bond distances ranging from 2.39–2.74 Å. In the seventh Mo+2.25+ site, Mo+2.25+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Mo–P bond distances ranging from 2.39–2.60 Å. In the eighth Mo+2.25+ site, Mo+2.25+ is bonded to five P3- atoms to form distorted MoP5 trigonal bipyramids that share corners with four MoP6 octahedra, corners with four MoP5 square pyramids, corners with two equivalent MoP5 trigonal bipyramids, edges with two equivalent MoP6 octahedra, edges with two MoP5 square pyramids, and edges with four MoP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Mo–P bond distances ranging from 2.43–2.50 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to seven Mo+2.25+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to seven Mo+2.25+ atoms. In the third P3- site, P3- is bonded in a 7-coordinate geometry to seven Mo+2.25+ atoms. In the fourth P3- site, P3- is bonded in a 7-coordinate geometry to seven Mo+2.25+ atoms. In the fifth P3- site, P3- is bonded to six Mo+2.25+ atoms to form distorted edge-sharing PMo6 pentagonal pyramids. In the sixth P3- site, P3- is bonded in a 7-coordinate geometry to seven Mo+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2O3 by Materials Project

Al2O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with eight AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There are a spread of Al–O bond distances ranging from 1.82–1.97 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with four equivalent AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are a spread of Al–O bond distances ranging from 1.82–2.22 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with six AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and edges with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are a spread of Al–O bond distances ranging from 1.83–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form OAl4 tetrahedra that share a cornercorner with one OAl5 square pyramid, corners with two equivalent OAl4 tetrahedra, edges with two equivalent OAl5 square pyramids, and an edgeedge with one OAl4 tetrahedra. In the second O2- site, O2- is bonded to four Al3+ atoms to form distorted OAl4 tetrahedra that share a cornercorner with one OAl5 square pyramid, corners with four OAl4 tetrahedra, edges with two equivalent OAl5 square pyramids, and an edgeedge with one OAl4 tetrahedra. In the third O2- site, O2- is bonded to five Al3+ atoms to form distorted OAl5 square pyramids that share corners with two OAl4 tetrahedra, edges with two equivalent OAl5 square pyramids, and edges with four OAl4 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Se4 by Materials Project

V3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to six Se2- atoms to form a mixture of distorted edge, face, and corner-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of V–Se bond distances ranging from 2.44–2.77 Å. In the second V+2.67+ site, V+2.67+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are two shorter (2.53 Å) and four longer (2.58 Å) V–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four V+2.67+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five V+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2P2H9NO11 by Materials Project

Al2P2H3O10NH4H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules, four water molecules, and one Al2P2H3O10 framework. In the Al2P2H3O10 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Al–O bond distances ranging from 1.84–2.22 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Al–O bond distances ranging from 1.85–2.08 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 22–55°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. There are three 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Li2CoPO4F by Materials Project

Li2CoPO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. The Li–F bond length is 1.89 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. The Li–F bond length is 2.07 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 Å. There are one shorter (1.91 Å) and one longer (2.13 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.00–2.37 Å. The Li–F bond length is 1.97 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Co–O bond distances ranging from 2.06–2.10 Å. There are one shorter (2.08 Å) and one longer (2.23 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Co–O bond distances ranging from 2.05–2.12 Å. There are one shorter (2.09 Å) and one longer (2.23 Å) Co–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form distorted corner-sharing OLi2CoP trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form distorted corner-sharing OLi2CoP trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Co2+ atoms. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Bi2S9 by Materials Project

In4Bi2S9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of In–S bond distances ranging from 2.55–2.88 Å. In the third In3+ site, In3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.24 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of In–S bond distances ranging from 2.57–2.80 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.60–2.97 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent In3+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the fifth S2- site, S2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal planar geometry to three In3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two In3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3AsCl3 by Materials Project

Cd3AsCl3 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As3- and five Cl1- atoms to form distorted CdAsCl5 octahedra that share corners with eight CdAsCl5 octahedra and edges with two equivalent CdAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. The Cd–As bond length is 2.59 Å. There are a spread of Cd–Cl bond distances ranging from 2.54–3.20 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent As3- and four Cl1- atoms to form a mixture of corner and edge-sharing CdAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. Both Cd–As bond lengths are 2.57 Å. There are two shorter (3.16 Å) and two longer (3.24 Å) Cd–Cl bond lengths. In the third Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one As3- and three Cl1- atoms. The Cd–As bond length is 2.57 Å. There are two shorter (2.59 Å) and one longer (2.68 Å) Cd–Cl bond lengths. As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHgS2 by Materials Project

BaHgS2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.22–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.26–3.36 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are two shorter (2.38 Å) and three longer (3.33 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.50–3.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Hg2+ atoms. In the second S2- site, S2- is bonded to two Ba2+ and four Hg2+ atoms to form distorted SBa2Hg4 octahedra that share corners with four equivalent SBa4Hg2 octahedra and edges with four SBa2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and two Hg2+ atoms. In the fourth S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Hg2+ atoms to form distorted SBa4Hg2 octahedra that share corners with eight SBa2Hg4 octahedra, edges with four SBa2Hg4 octahedra, and faces with two equivalent SBa4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 42–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2O3 by Materials Project

Yb2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Yb–O bond lengths are 2.30 Å. In the second Yb3+ site, Yb3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Yb–O bond distances ranging from 2.28–2.32 Å. O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSeCl7 by Materials Project

FeSeCl7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one FeSeCl7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three SeCl6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–Cl bond distances ranging from 2.16–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three SeCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–Cl bond distances ranging from 2.17–2.23 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Se–Cl bond distances ranging from 2.18–2.97 Å. In the second Se4+ site, Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Se–Cl bond distances ranging from 2.18–2.95 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrS2 by Materials Project

IrS2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share corners with eight IrS6 octahedra, a cornercorner with one SIr3S tetrahedra, and edges with two equivalent IrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ir–S bond distances ranging from 2.31–2.41 Å. In the second Ir4+ site, Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share corners with four equivalent IrS6 octahedra, corners with two equivalent SIr3S tetrahedra, and edges with four equivalent IrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ir–S bond distances ranging from 2.34–2.42 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the second S2- site, S2- is bonded to three equivalent Ir4+ and one S2- atom to form distorted SIr3S tetrahedra that share corners with three IrS6 octahedra and corners with six equivalent SIr3S tetrahedra. The corner-sharing octahedra tilt angles range from 76–82°. The S–S bond length is 2.38 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ir4+ and one S2- atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Ir4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5InTe4 by Materials Project

Na5InTe4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Te2- atoms to form distorted NaTe4 tetrahedra that share corners with three NaTe6 octahedra, corners with two equivalent NaTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, corners with two equivalent NaTe4 trigonal pyramids, edges with two NaTe6 octahedra, an edgeedge with one InTe4 tetrahedra, and edges with two NaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of Na–Te bond distances ranging from 3.09–3.39 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with two equivalent InTe4 tetrahedra, corners with eight NaTe4 tetrahedra, corners with two equivalent NaTe4 trigonal pyramids, edges with two equivalent NaTe6 octahedra, edges with two equivalent NaTe4 tetrahedra, edges with two equivalent InTe4 tetrahedra, and edges with two equivalent NaTe4 trigonal pyramids. There are a spread of Na–Te bond distances ranging from 3.31–3.49 Å. In the third Na1+ site, Na1+ is bonded to four Te2- atoms to form NaTe4 tetrahedra that share corners with four NaTe6 octahedra, corners with two equivalent NaTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, corners with four equivalent NaTe4 trigonal pyramids, an edgeedge with one NaTe6 octahedra, an edgeedge with one NaTe4 tetrahedra, and an edgeedge with one InTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Na–Te bond distances ranging from 3.07–3.21 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.14–3.51 Å. In the fifth Na1+ site, Na1+ is bonded to four Te2- atoms to form distorted NaTe4 trigonal pyramids that share corners with three NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, corners with six NaTe4 tetrahedra, an edgeedge with one NaTe6 octahedra, an edgeedge with one InTe4 tetrahedra, and an edgeedge with one NaTe4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–58°. There are a spread of Na–Te bond distances ranging from 3.11–3.30 Å. In the sixth Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with two equivalent InTe4 tetrahedra, corners with six NaTe4 tetrahedra, corners with four equivalent NaTe4 trigonal pyramids, edges with two equivalent NaTe6 octahedra, edges with two equivalent InTe4 tetrahedra, and edges with four NaTe4 tetrahedra. There are a spread of Na–Te bond distances ranging from 3.33–3.60 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two NaTe6 octahedra, corners with four NaTe4 tetrahedra, corners with two equivalent NaTe4 trigonal pyramids, edges with two NaTe6 octahedra, edges with two NaTe4 tetrahedra, and an edgeedge with one NaTe4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of In–Te bond distances ranging from 2.80–2.86 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLuCl4 by Materials Project

NaLuCl4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent NaCl6 octahedra, corners with six equivalent LuCl6 octahedra, and an edgeedge with one LuCl6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Na–Cl bond distances ranging from 2.85–2.97 Å. Lu3+ is bonded to six Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NaCl6 octahedra, an edgeedge with one NaCl6 octahedra, and edges with two equivalent LuCl6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Lu–Cl bond distances ranging from 2.51–2.69 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Lu3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(NiP4)4 by Materials Project

V(NiP4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V2+ is bonded in a 8-coordinate geometry to eight P+0.50- atoms. There are a spread of V–P bond distances ranging from 2.41–2.49 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with six NiP6 octahedra, corners with four PNi3P tetrahedra, and an edgeedge with one NiP6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Ni–P bond distances ranging from 2.23–2.36 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with four equivalent NiP6 octahedra and corners with three PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Ni–P bond distances ranging from 2.25–2.32 Å. There are eight inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one V2+, one Ni+1.50+, and two P+0.50- atoms. There are one shorter (2.24 Å) and one longer (2.26 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to two Ni+1.50+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share a cornercorner with one NiP6 octahedra and corners with nine PNi3P tetrahedra. The corner-sharing octahedral tilt angles are 73°. The P–P bond length is 2.24 Å. In the third P+0.50- site, P+0.50- is bonded to three Ni+1.50+ and one P+0.50- atom to form distorted PNi3P tetrahedra that share corners with two equivalent NiP6 octahedra, corners with ten PNi2P2 tetrahedra, and an edgeedge with one PNi3P tetrahedra. The corner-sharing octahedra tilt angles range from 73–77°. The P–P bond length is 2.21 Å. In the fourth P+0.50- site, P+0.50- is bonded to two equivalent Ni+1.50+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra and corners with twelve PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–82°. The P–P bond length is 2.27 Å. In the fifth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to one V2+, one Ni+1.50+, and two P+0.50- atoms. The P–P bond length is 2.26 Å. In the sixth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one V2+ and three P+0.50- atoms. The P–P bond length is 2.26 Å. In the seventh P+0.50- site, P+0.50- is bonded to two Ni+1.50+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share a cornercorner with one NiP6 octahedra and corners with nine PNi2P2 tetrahedra. The corner-sharing octahedral tilt angles are 73°. The P–P bond length is 2.24 Å. In the eighth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one V2+, one Ni+1.50+, and two P+0.50- atoms.

36 MATERIALS SCIENCE↗