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Materials Data on NaSbCO2F3 by Materials Project

NaCSbO2F3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two NaCSbO2F3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. The Na–O bond length is 2.53 Å. There are a spread of Na–F bond distances ranging from 2.26–2.40 Å. In the second Na1+ site, Na1+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. The Na–O bond length is 2.52 Å. There are a spread of Na–F bond distances ranging from 2.25–2.38 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.06 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaSb2F12 by Materials Project

BaSb2F12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BaSb2F12 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–3.18 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.96 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.97 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on KUI3O11 by Materials Project

KUO11I3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two KUO11I3 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.29 Å. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.44 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one I5+ atom. The O–I bond length is 1.90 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.80 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent I5+ atoms. There are one shorter (1.88 Å) and one longer (2.58 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 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 5-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nb2AgPS10 by Materials Project

AgNb2PS10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two AgNb2PS10 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.68 Å. Ag1+ is bonded in a 6-coordinate geometry to six S+1.60- atoms. There are a spread of Ag–S bond distances ranging from 2.59–3.45 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fifth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the sixth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one P5+ atom. In the seventh S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the eighth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom.

36 MATERIALS SCIENCE↗
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Materials Data on FePS3 by Materials Project

FePS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one FePS3 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.51–2.53 Å. P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one P3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one P3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ZrBrN by Materials Project

ZrNBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one ZrNBr sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 6-coordinate geometry to four equivalent N3- and two equivalent Br1- atoms. All Zr–N bond lengths are 2.17 Å. Both Zr–Br bond lengths are 2.78 Å. N3- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing NZr4 tetrahedra. Br1- is bonded in an L-shaped geometry to two equivalent Zr4+ atoms.

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Materials Data on HgF by Materials Project

HgF crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two HgF sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded in a 1-coordinate geometry to five equivalent F1- atoms. There are one shorter (2.17 Å) and four longer (2.82 Å) Hg–F bond lengths. F1- is bonded in a 1-coordinate geometry to five equivalent Hg1+ atoms.

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Materials Data on AgO2F by Materials Project

AgO2F crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two AgO2F sheets oriented in the (1, 0, 0) direction. Ag is bonded to two equivalent O and four equivalent F atoms to form a mixture of distorted edge and corner-sharing AgO2F4 pentagonal pyramids. Both Ag–O bond lengths are 2.27 Å. There are a spread of Ag–F bond distances ranging from 2.26–2.62 Å. O is bonded in a bent 120 degrees geometry to one Ag and one O atom. The O–O bond length is 1.27 Å. F is bonded to four equivalent Ag atoms to form a mixture of distorted edge and corner-sharing FAg4 tetrahedra.

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Materials Data on KRe2O4F7 by Materials Project

KRe2O4F7 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two KRe2O4F7 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both K–O bond lengths are 3.07 Å. There are a spread of K–F bond distances ranging from 2.78–2.92 Å. Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 37°. There is one shorter (1.71 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.89–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Re7+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Re7+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Re7+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Re7+ atom.

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Materials Data on CaNb2Bi2O9 by Materials Project

CaBi2Nb2O9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one CaNb2O5 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the CaNb2O5 sheet, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent NbO5 square pyramids. There are eight shorter (2.73 Å) and four longer (2.77 Å) Ca–O bond lengths. Nb5+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five equivalent NbO5 square pyramids and faces with four equivalent CaO12 cuboctahedra. There is four shorter (1.96 Å) and one longer (1.97 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on La3CuS3O2 by Materials Project

La3CuO2S3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two La3CuO2S3 sheets oriented in the (0, 1, 0) direction. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted single-bond geometry to three equivalent S2- and one O2- atom. There are two shorter (2.92 Å) and one longer (3.10 Å) La–S bond lengths. The La–O bond length is 2.34 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to one S2- and three O2- atoms. The La–S bond length is 2.94 Å. There are one shorter (2.31 Å) and two longer (2.40 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on NaCSN by Materials Project

NaSCN crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaSCN sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to two equivalent N3- and three equivalent S2- atoms to form a mixture of edge and corner-sharing NaS3N2 square pyramids. Both Na–N bond lengths are 2.46 Å. There are two shorter (2.97 Å) and one longer (3.02 Å) Na–S bond lengths. C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one C4+ atom. S2- is bonded to three equivalent Na1+ and one C4+ atom to form distorted corner-sharing SNa3C tetrahedra.

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Materials Data on NdTeBrO3 by Materials Project

NdTeO3Br crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NdOBr sheet oriented in the (0, 0, 1) direction and two NdTe2O5Br sheets oriented in the (0, 0, 1) direction. In the NdOBr sheet, Nd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Nd–O bond lengths are 2.32 Å. All Nd–Br bond lengths are 3.24 Å. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Nd3+ atoms. In each NdTe2O5Br sheet, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with four equivalent TeO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.55–2.79 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with four equivalent TeO5 square pyramids and faces with four equivalent NdO12 cuboctahedra. There are one shorter (1.99 Å) and four longer (2.02 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Te–O bond lengths are 2.17 Å. All Te–Br bond lengths are 3.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Nd3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded to two equivalent Nd3+, two equivalent Te4+, and two equivalent Br1- atoms to form a mixture of distorted edge, face, and corner-sharing ONd2Te2Br2 tetrahedra. Both O–Br bond lengths are 3.35 Å. Br1- is bonded in a 8-coordinate geometry to four equivalent Te4+ and four equivalent O2- atoms.

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Materials Data on GdSI by Materials Project

GdSI crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one GdSI sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded to four equivalent S2- and two equivalent I1- atoms to form a mixture of corner and edge-sharing GdS4I2 octahedra. The corner-sharing octahedral tilt angles are 24°. There are two shorter (2.76 Å) and two longer (2.77 Å) Gd–S bond lengths. Both Gd–I bond lengths are 3.09 Å. S2- is bonded to four equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing SGd4 trigonal pyramids. I1- is bonded in an L-shaped geometry to two equivalent Gd3+ atoms.

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Materials Data on NaAsO2 by Materials Project

NaAsO2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaAsO2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Na1+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent As3+ atoms.

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Materials Data on SrSbSe2F by Materials Project

SrSbSe2F crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SrSbSe2F sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent F1- atoms. All Sr–Se bond lengths are 3.21 Å. All Sr–F bond lengths are 2.52 Å. Sb3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing SbSe5 square pyramids. There are one shorter (2.56 Å) and four longer (2.94 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a square co-planar geometry to four equivalent Sb3+ atoms. F1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on LaPb6ClO7 by Materials Project

LaPb6O7Cl crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LaPb6O7Cl sheet oriented in the (0, 0, 1) direction. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.64 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.21 Å) and three longer (2.45 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to three O2- and two equivalent Cl1- atoms to form distorted edge-sharing PbCl2O3 square pyramids. There are one shorter (2.27 Å) and two longer (2.34 Å) Pb–O bond lengths. Both Pb–Cl bond lengths are 3.23 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.69 Å. Both Pb–Cl bond lengths are 3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are one shorter (2.27 Å) and two longer (2.32 Å) Pb–O bond lengths. Both Pb–Cl bond lengths are 3.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three Pb2+ atoms to form distorted OLaPb3 tetrahedra that share corners with six OLaPb3 tetrahedra and edges with three OLa2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two Pb2+ atoms to form a mixture of corner and edge-sharing OLa2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth O2- site, O2- is bonded to one La3+ and three Pb2+ atoms to form a mixture of distorted corner and edge-sharing OLaPb3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent La3+ and two Pb2+ atoms to form a mixture of corner and edge-sharing OLa2Pb2 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to six Pb2+ atoms.

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Materials Data on CoO2 by Materials Project

Lix0CoO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Lix0CoO2 sheet oriented in the (0, 0, 1) direction. Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. There is two shorter (1.79 Å) and four longer (2.04 Å) Co–O bond length. O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms.

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