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Materials Data on LiMnSiO4 by Materials Project

Li1MnSiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–1.98 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.92 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three SiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.10 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mn3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn(PO4)2 by Materials Project

Li3Mn(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.93 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.67 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and corners with two MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.10 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 two LiO4 tetrahedra and corners with two MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Mn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U4Si6Tc7 by Materials Project

U4Tc7Si6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U+3.25+ is bonded in a hexagonal planar geometry to six equivalent Tc3- atoms. All U–Tc bond lengths are 2.91 Å. There are two inequivalent Tc3- sites. In the first Tc3- site, Tc3- is bonded to four equivalent U+3.25+, four equivalent Tc3-, and four equivalent Si+1.33+ atoms to form distorted TcU4Si4Tc4 cuboctahedra that share corners with four equivalent TcU4Si4Tc4 cuboctahedra, corners with four equivalent TcSi6 octahedra, edges with eight equivalent TcU4Si4Tc4 cuboctahedra, and faces with six equivalent TcU4Si4Tc4 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Tc–Tc bond lengths are 2.91 Å. All Tc–Si bond lengths are 2.58 Å. In the second Tc3- site, Tc3- is bonded to six equivalent Si+1.33+ atoms to form corner-sharing TcSi6 octahedra. All Tc–Si bond lengths are 2.55 Å. Si+1.33+ is bonded in a 5-coordinate geometry to five Tc3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSn2(PO4)3 by Materials Project

NaSn2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.07 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHf2(PO4)3 by Materials Project

NaHf2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.57 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.09 Å) Hf–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–36°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Hf4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZr2(PO4)3 by Materials Project

KZr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.86 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGe2(PO4)3 by Materials Project

LiGe2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.23 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.86 Å) and three longer (1.91 Å) Ge–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ge4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZr2(PO4)3 by Materials Project

NaZr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.58 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.13 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbZr2(AsO4)3 by Materials Project

RbZr2(AsO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Rb–O bond lengths are 3.05 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. All As–O bond lengths are 1.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zr4+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg(AuF4)2 by Materials Project

Hg(AuF4)2 crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Au–F bond lengths are 1.97 Å. Hg2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Hg–F bond lengths are 2.43 Å. F1- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2OF2 by Materials Project

Cu2OF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Cu–O bond lengths are 1.91 Å. Both Cu–F bond lengths are 1.94 Å. O2- is bonded to four equivalent Cu2+ atoms to form distorted corner-sharing OCu4 tetrahedra. F1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZrAl9BO18 by Materials Project

CaZrAl9BO18 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.43 Å) Ca–O bond lengths. Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. All Zr–O bond lengths are 2.15 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.87–2.11 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.84–2.06 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.87–2.11 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form distorted OCaAl3 trigonal pyramids that share corners with four OZrAl3 tetrahedra, corners with two equivalent OCaAl3 trigonal pyramids, and an edgeedge with one OZrAl3 tetrahedra. In the fifth O2- site, O2- is bonded to one Zr4+ and three Al3+ atoms to form distorted OZrAl3 tetrahedra that share corners with four OZrAl3 tetrahedra, corners with three equivalent OCaAl3 trigonal pyramids, and edges with two equivalent OZrAl3 tetrahedra. In the sixth O2- site, O2- is bonded to one Zr4+ and three Al3+ atoms to form distorted OZrAl3 tetrahedra that share corners with four OZrAl3 tetrahedra, a cornercorner with one OCaAl3 trigonal pyramid, edges with two equivalent OZrAl3 tetrahedra, and an edgeedge with one OCaAl3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiO2)4 by Materials Project

Ca(NiO2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.36 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is four shorter (1.89 Å) and two longer (1.91 Å) Ni–O bond length. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn2O4 by Materials Project

KMn2O4 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.75 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6CN2O3 by Materials Project

CH6N2O3 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four 927397-39-5 molecules. C4+ is bonded in a trigonal planar geometry to two equivalent N2- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.28 Å. N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi2(AsO4)3 by Materials Project

NaTi2(AsO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.49 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Ti–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There is two shorter (1.70 Å) and two longer (1.71 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNi9P5 by Materials Project

SrNi9P5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent P3- atoms. All Sr–P bond lengths are 3.33 Å. There are two inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.34 Å) Ni–P bond lengths. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.14 Å) and two longer (2.51 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and six Ni+1.44+ atoms. In the second P3- site, P3- is bonded in a distorted q6 geometry to nine Ni+1.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C by Materials Project

C crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two C ribbons oriented in the (0, 0, 1) direction. there are twenty-one inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.47 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.43 Å) and one longer (1.44 Å) C–C bond length. In the third C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.46 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and two longer (1.45 Å) C–C bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and two longer (1.44 Å) C–C bond length. In the seventh C site, C is bonded to four C atoms to form edge-sharing CC4 tetrahedra. There are a spread of C–C bond distances ranging from 1.52–1.60 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the ninth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and two longer (1.44 Å) C–C bond length. In the tenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the eleventh C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.43 Å. In the twelfth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fourteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.45 Å) C–C bond length. In the fifteenth C site, C is bonded to four C atoms to form edge-sharing CC4 tetrahedra. Both C–C bond lengths are 1.52 Å. In the sixteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the seventeenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.38 Å. In the eighteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the nineteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the twentieth C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.42 Å) and one longer (1.47 Å) C–C bond length. In the twenty-first C site, C is bonded in a trigonal planar geometry to three C atoms.

36 MATERIALS SCIENCE↗