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DOE OSTI2020

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.

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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.

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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.

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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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Materials Data on CaTa2Bi2O9 by Materials Project

CaBi2Ta2O9 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 CaTa2O5 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.95 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 corner and edge-sharing OBi4 tetrahedra. In the CaTa2O5 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 TaO5 square pyramids. There are eight shorter (2.56 Å) and four longer (2.68 Å) Ca–O bond lengths. Ta5+ is bonded to five O2- atoms to form distorted TaO5 square pyramids that share corners with five equivalent TaO5 square pyramids and faces with four equivalent CaO12 cuboctahedra. There are four shorter (1.93 Å) and one longer (2.10 Å) Ta–O bond lengths. 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 Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.

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Materials Data on NpIO by Materials Project

NpOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NpOI sheet oriented in the (0, 0, 1) direction. Np3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Np–O bond lengths are 2.32 Å. All Np–I bond lengths are 3.39 Å. O2- is bonded to four equivalent Np3+ atoms to form a mixture of edge and corner-sharing ONp4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Np3+ atoms.

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Materials Data on Zn2TeCl2O3 by Materials Project

Zn2TeO3Cl2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Zn2TeO3Cl2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- and one Cl1- atom to form distorted ZnClO4 trigonal bipyramids that share corners with three equivalent ZnCl2O2 tetrahedra and corners with two equivalent ZnClO4 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.03–2.19 Å. The Zn–Cl bond length is 2.39 Å. In the second Zn2+ site, Zn2+ is bonded to two O2- and two Cl1- atoms to form distorted corner-sharing ZnCl2O2 tetrahedra. There are one shorter (1.98 Å) and one longer (2.03 Å) Zn–O bond lengths. There are one shorter (2.23 Å) and one longer (2.31 Å) Zn–Cl bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Zn2+ atoms.

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Materials Data on HgINO3 by Materials Project

HgNO3I crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two HgNO3I sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded to four O2- and two equivalent I1- atoms to form distorted corner-sharing HgI2O4 pentagonal pyramids. There are two shorter (2.61 Å) and two longer (2.75 Å) Hg–O bond lengths. There are one shorter (2.73 Å) and one longer (2.75 Å) Hg–I bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one N5+ atom. I1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ atoms.

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Materials Data on Bi4Te2Br2O9 by Materials Project

Bi4Te2O9Br2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Bi2O2Br sheet oriented in the (0, 0, 1) direction and one Te2O5 sheet oriented in the (0, 0, 1) direction. In the Bi2O2Br sheet, there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–Br bond lengths are 3.30 Å. In the second Bi3+ site, Bi3+ is bonded in a 10-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.36 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Br bond lengths are 3.23 Å. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four Bi3+ atoms. In the Te2O5 sheet, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a square pyramidal geometry to five O2- atoms. There are one shorter (1.91 Å) and four longer (2.10 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom.

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Materials Data on NaNb2PS10 by Materials Project

NaNb2PS10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaNb2PS10 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a 7-coordinate geometry to seven S+1.60- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.35 Å. 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 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. 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 2.01–2.09 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 S+1.60- atom. The S–S bond length is 2.05 Å. In the second S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the third S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the fourth 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 fifth 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 sixth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Na1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the seventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Na1+, two Nb5+, and one S+1.60- atom. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the tenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom.

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Materials Data on LaS by Materials Project

LaS crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two LaS sheets oriented in the (0, 0, 1) direction. La2+ is bonded to five equivalent S2- atoms to form a mixture of edge and corner-sharing LaS5 square pyramids. There are four shorter (2.91 Å) and one longer (2.93 Å) La–S bond lengths. S2- is bonded to five equivalent La2+ atoms to form a mixture of edge and corner-sharing SLa5 square pyramids.

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Materials Data on Hg2SeO3 by Materials Project

Hg2SeO3 crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of two Hg2SeO3 sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.24–2.67 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg1+ and one Se4+ atom.

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Materials Data on K3Sn5Cl3F10 by Materials Project

K3Sn5Cl3F10 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two K3Sn5Cl3F10 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are six shorter (2.71 Å) and two longer (2.94 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to three Cl1- and six F1- atoms. There are one shorter (3.30 Å) and two longer (3.46 Å) K–Cl bond lengths. There are a spread of K–F bond distances ranging from 2.72–2.94 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to two equivalent Cl1- and three F1- atoms. Both Sn–Cl bond lengths are 2.89 Å. There are one shorter (2.10 Å) and two longer (2.26 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to two equivalent Cl1- and four F1- atoms. Both Sn–Cl bond lengths are 3.18 Å. There are a spread of Sn–F bond distances ranging from 2.07–2.41 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.07–2.39 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to two equivalent K1+, four equivalent Sn2+, and two equivalent F1- atoms. Both Cl–F bond lengths are 3.24 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Sn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Sn2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Sn2+ and one Cl1- atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra.

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